diff --git "a/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Assay_MDCK.csv.jsonl" "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Assay_MDCK.csv.jsonl"
new file mode 100644--- /dev/null
+++ "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Assay_MDCK.csv.jsonl"
@@ -0,0 +1,64 @@
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.99e-16","BCUT2D_CHGLO":"-2.716753673","BCUT2D_LOGPHI":"-1.71e-16","BCUT2D_LOGPLOW":"-2.89458429","BCUT2D_MRHI":"-1.1e-16","BCUT2D_MRLOW":"-1.135790365","BCUT2D_MWHI":"5.29e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.600346506","BertzCT":"3800.979834","CHCl3_3DPSA":"148.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.81706099","Chi1n":"42.23007366","Chi1v":"12.58575739","Chi2n":"8.507910908","Chi2v":"8.507910908","Chi3n":"4.876575574","Chi3v":"4.876575574","Chi4n":"3.036401246","Chi4v":"3.036401246","Detection_Limit_1":"a low permeability at pH = 6.8 of <-6.55 logPe was measured in the PAMPA assay","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"23.50831307","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"59.00305902","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.156862745","FpDensityMorgan3":"1.607843137","FractionCSP3":"0.684210526","H2O_3DPSA":"147.0","HELM":"PEPTIDE1017{L.[dL].L.L.[dP].Y}$PEPTIDE1017,PEPTIDE1017,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1017{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Y/\">Y</a>}$PEPTIDE1017,PEPTIDE1017,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"1017","Ipc":"2.9e+34","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"-5.7","MaxAbsEStateIndex":"16.3125436","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.3125436","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.737066725","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.935655976","MinPartialCharge":"-0.507966645","MolLogP":"2.5477","MolMR":"194.0193","MolWt":"712.933","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"6","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"6","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"Non-methylated cyclohexapeptide (1)","PAMPA":"-6.55","PC1":"2.44360442","PC2":"-1.286946541","PEOE_VSA1":"36.55778469","PEOE_VSA10":"41.85686664","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"73.18316106","PEOE_VSA9":"13.70758556","PSA":"186.0","Permeability":"-6.55","RRCK":"","R_Caco2":"","R_MDCK":"80.0","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)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)NC1=O","SMR_VSA1":"114.9562037","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.4489765","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['PAMPA'], ['RRCK'], ['PAMPA', 'Caco2'], ['PAMPA', 'RRCK'], ['PAMPA'], ['PAMPA', 'Caco2']]","Same_Peptides_ID":"[10, 23, 1049, 2346, 2456, 7452]","Same_Peptides_Permeability":"[['-8.10'], ['-5.74'], ['-5.91', '-5.91'], ['-5.64', '-5.87'], ['-6.52'], ['-5.60', '-5.18']]","Same_Peptides_Source":"['2006_Rezai_1', '2011_White', '2015_Wang', '2018_Naylor', '2020_Hosono', '2023_Ghosh']","Sequence":"['L', 'dL', 'L', 'L', 'dP', 'Y']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 0.7215999999999996]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 49.33]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"89.48721045","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"172.6370999","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Lewis","Structurally_Unique_ID":"10","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"521.3100972","VSA_EState10":"0.0","VSA_EState2":"94.60777993","VSA_EState3":"-9.276643065","VSA_EState4":"-2.655514009","VSA_EState5":"-52.36769241","VSA_EState6":"-49.04933642","VSA_EState7":"-43.10535189","VSA_EState8":"-49.46333938","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"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":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","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":"6","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":"0.215270438"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.73e-16","BCUT2D_CHGLO":"-2.736564284","BCUT2D_LOGPHI":"-2.23e-16","BCUT2D_LOGPLOW":"-2.876464008","BCUT2D_MRHI":"-1.04e-16","BCUT2D_MRLOW":"-1.136362017","BCUT2D_MWHI":"1.69e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.881438201","BertzCT":"4121.809889","CHCl3_3DPSA":"107.0","Caco2":"","Chi0":"97.59941163","Chi0n":"92.04101961","Chi0v":"26.04101961","Chi1":"51.45103559","Chi1n":"46.05925326","Chi1v":"13.25657778","Chi2n":"9.178731301","Chi2v":"9.178731301","Chi3n":"5.516621508","Chi3v":"5.516621508","Chi4n":"3.422571664","Chi4v":"3.422571664","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"287.6781193","EState_VSA10":"24.75582106","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"65.8568518","ExactMolWt":"754.4992985","FpDensityMorgan1":"0.759259259","FpDensityMorgan2":"1.259259259","FpDensityMorgan3":"1.814814815","FractionCSP3":"0.707317073","H2O_3DPSA":"109.0","HELM":"PEPTIDE1018{L.[Me_dL].[meL].L.[dP].[meY]}$PEPTIDE1018,PEPTIDE1018,1:R1-6:R2$$$","HELM_URL":"PEPTIDE1018{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meY/\">[meY]</a>}$PEPTIDE1018,PEPTIDE1018,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"54","HeavyAtomMolWt":"688.486","ID":"1018","Ipc":"5.2000000000000006e+38","Kappa1":"8.561382025","Kappa2":"19.43396197","Kappa3":"11.42697649","LabuteASA":"415.0259768","MDCK":"-4.96","MaxAbsEStateIndex":"17.00766616","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.00766616","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.857455529","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.503943013","MinPartialCharge":"-0.507966645","MolLogP":"3.5743","MolMR":"207.9012","MolWt":"755.014","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"302","Original_Name_in_Source_Literature":"Tri-N-Methylated cyclohexapeptide (2)","PAMPA":"-4.5","PC1":"2.143539337","PC2":"-1.009728356","PEOE_VSA1":"35.32807382","PEOE_VSA10":"41.85686664","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"79.46166906","PEOE_VSA8":"106.4474688","PEOE_VSA9":"13.70758556","PSA":"160.0","Permeability":"-4.5","RRCK":"","R_Caco2":"","R_MDCK":"75.0","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"123.0575045","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['RRCK'], ['Caco2', 'RRCK'], ['PAMPA', 'RRCK'], ['Caco2'], ['PAMPA', 'Caco2'], ['PAMPA'], ['PAMPA', 'Caco2'], ['PAMPA'], ['PAMPA', 'RRCK']]","Same_Peptides_ID":"[25, 32, 980, 999, 1027, 1030, 1056, 1827, 2328]","Same_Peptides_Permeability":"[['-5.31'], ['-5.31', '-5.31'], ['-5.52', '-5.31'], ['-4.75'], ['-4.40', '-4.70'], ['-6.00'], ['-6.24', '-4.80'], ['-6.40'], ['-5.52', '-4.88']]","Same_Peptides_Source":"['2011_White', '2012_Rand', '2015_Bockus_1', '2015_Hewitt', '2015_Marelli', '2015_Nielsen', '2015_Wang', '2016_Hickey', '2018_Naylor']","Sequence":"['L', 'Me_dL', 'meL', 'L', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 40.540000000000006]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"125.1144203","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"184.9739269","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2015_Lewis","Structurally_Unique_ID":"25","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"582.2023772","VSA_EState10":"0.0","VSA_EState2":"89.70782057","VSA_EState3":"-1.813002853","VSA_EState4":"-2.870125422","VSA_EState5":"-55.52934034","VSA_EState6":"-52.22939965","VSA_EState7":"-45.30761639","VSA_EState8":"-70.41071309","VSA_EState9":"0.0","Version":"1.0","Year":"2015","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"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":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"2","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":"6","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":"0.329549016"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.49e-16","BCUT2D_CHGLO":"-2.728399786","BCUT2D_LOGPHI":"-3.82e-16","BCUT2D_LOGPLOW":"-2.879137292","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.136035012","BCUT2D_MWHI":"1.22e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"8.056896225","BertzCT":"5523.723165","CHCl3_3DPSA":"149.0","Caco2":"","Chi0":"141.5470054","Chi0n":"133.5546189","Chi0v":"35.55461886","Chi1":"72.9217906","Chi1n":"66.14387258","Chi1v":"17.35501819","Chi2n":"11.9972684","Chi2v":"11.9972684","Chi3n":"6.899751335","Chi3v":"6.899751335","Chi4n":"3.882629628","Chi4v":"3.882629628","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"394.9759646","EState_VSA10":"35.80405655","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"98.69461604","ExactMolWt":"1046.746739","FpDensityMorgan1":"0.364864865","FpDensityMorgan2":"0.594594595","FpDensityMorgan3":"0.837837838","FractionCSP3":"0.814814815","H2O_3DPSA":"149.0","HELM":"PEPTIDE1107{L.[meL].L.[Me_dA].[meA].L.[meL].L.[Me_dA].[meA]}$PEPTIDE1107,PEPTIDE1107,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1107{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meA/\">[meA]</a>}$PEPTIDE1107,PEPTIDE1107,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"948.654","ID":"1107","Ipc":"4.09e+62","Kappa1":"11.33086003","Kappa2":"29.70170603","Kappa3":"19.12350297","LabuteASA":"581.3683592","MDCK":"-4.61","MaxAbsEStateIndex":"17.17209346","MaxAbsPartialCharge":"0.342505861","MaxEStateIndex":"17.17209346","MaxPartialCharge":"0.245081229","MinAbsEStateIndex":"3.053443206","MinAbsPartialCharge":"0.245081229","MinEStateIndex":"-7.888909966","MinPartialCharge":"-0.342505861","MolLogP":"3.2574","MolMR":"286.4968","MolWt":"1047.438","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"34","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"424","Original_Name_in_Source_Literature":"Compd.1","PAMPA":"","PC1":"-3.763004094","PC2":"-1.28729143","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"82.22270541","PEOE_VSA7":"101.008864","PEOE_VSA8":"156.9986801","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.61","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C1=O","SMR_VSA1":"182.4440444","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"35.36374611","SMR_VSA5":"208.046748","SMR_VSA6":"41.8549614","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', 'meL', 'L', 'Me_dA', 'meA', 'L', 'meL', 'L', 'Me_dA', 'meA']","Sequence_LogP":"[0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.1353999999999999, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 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":"190.5051418","SlogP_VSA3":"47.94537184","SlogP_VSA4":"35.36374611","SlogP_VSA5":"276.7191276","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1107","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"865.3474947","VSA_EState10":"0.0","VSA_EState2":"150.0330779","VSA_EState3":"-13.23042846","VSA_EState4":"0.0","VSA_EState5":"-91.98980182","VSA_EState6":"-76.1895328","VSA_EState7":"-43.55864202","VSA_EState8":"-138.7455008","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"6","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":"10","fr_amidine":"0","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":"0.222693994"},"row_index":2,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.92e-16","BCUT2D_CHGLO":"-2.709243512","BCUT2D_LOGPHI":"-2.76e-16","BCUT2D_LOGPLOW":"-2.873251441","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.134773862","BCUT2D_MWHI":"3.75e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"7.472075526","BertzCT":"4890.707656","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"126.5470054","Chi0n":"118.5546189","Chi0v":"32.55461886","Chi1":"65.4217906","Chi1n":"58.64387258","Chi1v":"15.85501819","Chi2n":"10.9972684","Chi2v":"10.9972684","Chi3n":"6.412947936","Chi3v":"6.412947936","Chi4n":"3.427090094","Chi4v":"3.427090094","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"356.7384152","EState_VSA10":"30.32102232","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"87.72854759","ExactMolWt":"962.652839","FpDensityMorgan1":"0.382352941","FpDensityMorgan2":"0.573529412","FpDensityMorgan3":"0.75","FractionCSP3":"0.791666667","H2O_3DPSA":"167.0","HELM":"PEPTIDE1108{L.[meA].L.[Me_dA].[meA].L.[meA].L.[Me_dA].[meA]}$PEPTIDE1108,PEPTIDE1108,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1108{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meA/\">[meA]</a>}$PEPTIDE1108,PEPTIDE1108,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"68","HeavyAtomMolWt":"876.588","ID":"1108","Ipc":"4.39e+53","Kappa1":"10.7948331","Kappa2":"26.45471443","Kappa3":"16.44411546","LabuteASA":"526.3190606","MDCK":"-5.18","MaxAbsEStateIndex":"16.52978587","MaxAbsPartialCharge":"0.342505863","MaxEStateIndex":"16.52978587","MaxPartialCharge":"0.245071284","MinAbsEStateIndex":"2.867612705","MinAbsPartialCharge":"0.245071284","MinEStateIndex":"-7.348603193","MinPartialCharge":"-0.342505863","MolLogP":"1.205","MolMR":"258.9348","MolWt":"963.276","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"388","Original_Name_in_Source_Literature":"Compd.2","PAMPA":"","PC1":"-1.680818375","PC2":"-1.327279835","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"90.17888305","PEOE_VSA8":"140.5495774","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"165.9949418","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"181.5971139","SMR_VSA6":"41.8549614","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[7214]","Same_Peptides_Permeability":"[['-4.00']]","Same_Peptides_Source":"['2021_Wang']","Sequence":"['L', 'meA', 'L', 'Me_dA', 'meA', 'L', 'meA', 'L', 'Me_dA', 'meA']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 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":"190.5051418","SlogP_VSA3":"47.94537184","SlogP_VSA4":"23.57583074","SlogP_VSA5":"233.8203909","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1108","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"746.4849842","VSA_EState10":"0.0","VSA_EState2":"146.0908258","VSA_EState3":"-12.16625514","VSA_EState4":"0.0","VSA_EState5":"-74.27655045","VSA_EState6":"-71.89254624","VSA_EState7":"-27.5813661","VSA_EState8":"-122.4924255","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"6","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":"10","fr_amidine":"0","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":"0.271384869"},"row_index":3,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.51e-16","BCUT2D_CHGLO":"-2.657364653","BCUT2D_LOGPHI":"-1.51e-16","BCUT2D_LOGPLOW":"-2.86046545","BCUT2D_MRHI":"-1.57e-17","BCUT2D_MRLOW":"-1.018343044","BCUT2D_MWHI":"1.06e-15","BCUT2D_MWLOW":"-0.246798979","BalabanJ":"6.354499019","BertzCT":"3635.996583","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"96.54700538","Chi0n":"88.55461886","Chi0v":"26.55461886","Chi1":"50.4217906","Chi1n":"43.64387258","Chi1v":"12.85501819","Chi2n":"8.997268397","Chi2v":"8.997268397","Chi3n":"5.439341138","Chi3v":"5.439341138","Chi4n":"2.627814426","Chi4v":"2.627814426","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"280.2633163","EState_VSA10":"0.0","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"85.15136457","ExactMolWt":"794.4650382","FpDensityMorgan1":"0.339285714","FpDensityMorgan2":"0.535714286","FpDensityMorgan3":"0.714285714","FractionCSP3":"0.722222222","H2O_3DPSA":"176.0","HELM":"PEPTIDE1109{A.[meA].A.[Me_dA].[meA].A.[meA].A.[Me_dA].[meA]}$PEPTIDE1109,PEPTIDE1109,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1109{<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meA/\">[meA]</a>}$PEPTIDE1109,PEPTIDE1109,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"56","HeavyAtomMolWt":"732.456","ID":"1109","Ipc":"4.4e+36","Kappa1":"9.859908954","Kappa2":"20.03657947","Kappa3":"11.3744764","LabuteASA":"416.2204632","MDCK":"-6.12","MaxAbsEStateIndex":"15.42829442","MaxAbsPartialCharge":"0.34280165","MaxEStateIndex":"15.42829442","MaxPartialCharge":"0.244989426","MinAbsEStateIndex":"2.398406879","MinAbsPartialCharge":"0.244989426","MinEStateIndex":"-6.419738747","MinPartialCharge":"-0.34280165","MolLogP":"-2.8998","MolMR":"203.8108","MolWt":"794.952","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"316","Original_Name_in_Source_Literature":"Compd.3","PAMPA":"","PC1":"2.403231247","PC2":"-0.989821233","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"0.0","PEOE_VSA7":"68.51892117","PEOE_VSA8":"107.6513721","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.12","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"133.0967364","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"0.0","SMR_VSA5":"128.6978459","SMR_VSA6":"41.8549614","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', 'meA', 'A', 'Me_dA', 'meA', 'A', 'meA', 'A', 'Me_dA', 'meA']","Sequence_LogP":"[-0.2068000000000003, 0.1353999999999999, -0.2068000000000003, 0.1353999999999999, 0.1353999999999999, -0.2068000000000003, 0.1353999999999999, -0.2068000000000003, 0.1353999999999999, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 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":"190.5051418","SlogP_VSA3":"47.94537184","SlogP_VSA4":"0.0","SlogP_VSA5":"148.0229174","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1109","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"518.5873165","VSA_EState10":"0.0","VSA_EState2":"138.0836689","VSA_EState3":"-9.915255793","VSA_EState4":"0.0","VSA_EState5":"-42.45248567","VSA_EState6":"-63.29857311","VSA_EState7":"0.0","VSA_EState8":"-91.8380041","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"6","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":"10","fr_amidine":"0","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":"0.195236864"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.38e-16","BCUT2D_CHGLO":"-2.724853115","BCUT2D_LOGPHI":"-3.48e-16","BCUT2D_LOGPLOW":"-2.869913989","BCUT2D_MRHI":"-1.82e-16","BCUT2D_MRLOW":"-1.13603079","BCUT2D_MWHI":"4.08e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.029187179","BertzCT":"5545.483817","CHCl3_3DPSA":"174.0","Caco2":"","Chi0":"137.5470054","Chi0n":"129.5546189","Chi0v":"35.55461886","Chi1":"71.4217906","Chi1n":"64.64387258","Chi1v":"17.85501819","Chi2n":"12.2472684","Chi2v":"12.2472684","Chi3n":"7.159492661","Chi3v":"7.159492661","Chi4n":"4.38747256","Chi4v":"4.38747256","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"393.0600957","EState_VSA10":"38.54557366","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"90.47006471","ExactMolWt":"1042.715439","FpDensityMorgan1":"0.472972973","FpDensityMorgan2":"0.77027027","FpDensityMorgan3":"1.067567568","FractionCSP3":"0.814814815","H2O_3DPSA":"179.0","HELM":"PEPTIDE1110{L.[meL].L.[Sar].P.L.[meL].L.[Sar].P}$PEPTIDE1110,PEPTIDE1110,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1110{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE1110,PEPTIDE1110,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"948.654","ID":"1110","Ipc":"1.32e+62","Kappa1":"11.60771873","Kappa2":"28.55613651","Kappa3":"17.93508104","LabuteASA":"573.7368149","MDCK":"-4.73","MaxAbsEStateIndex":"17.12365493","MaxAbsPartialCharge":"0.342496432","MaxEStateIndex":"17.12365493","MaxPartialCharge":"0.24508123","MinAbsEStateIndex":"2.676445436","MinAbsPartialCharge":"0.24508123","MinEStateIndex":"-7.747735197","MinPartialCharge":"-0.342496432","MolLogP":"2.7686","MolMR":"282.3128","MolWt":"1043.406","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"Compd.4","PAMPA":"","PC1":"-2.408108703","PC2":"-1.201296266","PEOE_VSA1":"50.6387118","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"82.22270541","PEOE_VSA7":"99.09299513","PEOE_VSA8":"147.8161944","PEOE_VSA9":"29.44282204","PSA":"","Permeability":"-4.73","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](CC(C)C)NC(=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](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O","SMR_VSA1":"176.9610102","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"35.36374611","SMR_VSA5":"194.0950942","SMR_VSA6":"53.89074634","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', 'meL', 'L', 'Sar', 'P', 'L', 'meL', 'L', 'Sar', 'P']","Sequence_LogP":"[0.8193999999999995, 1.1616, 0.8193999999999995, -0.2531000000000001, 0.2794999999999998, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2531000000000001, 0.2794999999999998]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 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":"190.5051418","SlogP_VSA3":"47.94537184","SlogP_VSA4":"35.36374611","SlogP_VSA5":"269.3202245","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1110","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"834.4391121","VSA_EState10":"0.0","VSA_EState2":"150.115157","VSA_EState3":"-12.64520394","VSA_EState4":"0.0","VSA_EState5":"-89.22965148","VSA_EState6":"-59.62757256","VSA_EState7":"-67.48147679","VSA_EState8":"-123.9036977","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","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":"10","fr_amidine":"0","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":"0.223101115"},"row_index":5,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.69e-16","BCUT2D_CHGLO":"-2.701972724","BCUT2D_LOGPHI":"-2.5e-16","BCUT2D_LOGPLOW":"-2.862202735","BCUT2D_MRHI":"-1.15e-16","BCUT2D_MRLOW":"-1.134764706","BCUT2D_MWHI":"5.99e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.739717965","BertzCT":"4912.343487","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"122.5470054","Chi0n":"114.5546189","Chi0v":"32.55461886","Chi1":"63.9217906","Chi1n":"57.14387258","Chi1v":"16.35501819","Chi2n":"11.2472684","Chi2v":"11.2472684","Chi3n":"6.672689262","Chi3v":"6.672689262","Chi4n":"3.931933027","Chi4v":"3.931933027","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"354.8225463","EState_VSA10":"33.06253944","EState_VSA11":"47.94537184","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":"958.6215388","FpDensityMorgan1":"0.529411765","FpDensityMorgan2":"0.852941176","FpDensityMorgan3":"1.147058824","FractionCSP3":"0.791666667","H2O_3DPSA":"168.0","HELM":"PEPTIDE1111{L.[meA].L.[Sar].P.L.[meA].L.[Sar].P}$PEPTIDE1111,PEPTIDE1111,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1111{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE1111,PEPTIDE1111,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"68","HeavyAtomMolWt":"876.588","ID":"1111","Ipc":"2.1100000000000002e+52","Kappa1":"11.09117713","Kappa2":"25.34910254","Kappa3":"15.35450837","LabuteASA":"518.6875162","MDCK":"-6.22","MaxAbsEStateIndex":"16.46859462","MaxAbsPartialCharge":"0.342506018","MaxEStateIndex":"16.46859462","MaxPartialCharge":"0.245071165","MinAbsEStateIndex":"2.490614935","MinAbsPartialCharge":"0.245071165","MinEStateIndex":"-7.17297464","MinPartialCharge":"-0.342506018","MolLogP":"0.7162","MolMR":"254.7508","MolWt":"959.244","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"384","Original_Name_in_Source_Literature":"Compd.5","PAMPA":"","PC1":"-0.203807636","PC2":"-1.320517344","PEOE_VSA1":"50.6387118","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"88.26301419","PEOE_VSA8":"131.3670917","PEOE_VSA9":"29.44282204","PSA":"","Permeability":"-6.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O","SMR_VSA1":"160.5119075","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"167.6454601","SMR_VSA6":"53.89074634","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[7197]","Same_Peptides_Permeability":"[['-6.70']]","Same_Peptides_Source":"['2021_Wang']","Sequence":"['L', 'meA', 'L', 'Sar', 'P', 'L', 'meA', 'L', 'Sar', 'P']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, -0.2531000000000001, 0.2794999999999998, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, -0.2531000000000001, 0.2794999999999998]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 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":"190.5051418","SlogP_VSA3":"47.94537184","SlogP_VSA4":"23.57583074","SlogP_VSA5":"226.4214878","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1111","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"716.1543699","VSA_EState10":"0.0","VSA_EState2":"146.1729049","VSA_EState3":"-11.58103062","VSA_EState4":"0.0","VSA_EState5":"-71.71378127","VSA_EState6":"-55.90678144","VSA_EState7":"-50.79475346","VSA_EState8":"-108.1642613","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","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":"10","fr_amidine":"0","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":"0.26605717"},"row_index":6,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.28e-16","BCUT2D_CHGLO":"-2.631622163","BCUT2D_LOGPHI":"-1.07e-16","BCUT2D_LOGPLOW":"-2.846853469","BCUT2D_MRHI":"1.23e-18","BCUT2D_MRLOW":"-1.013317097","BCUT2D_MWHI":"3.05e-15","BCUT2D_MWLOW":"-0.246795453","BalabanJ":"3.191412208","BertzCT":"3681.250089","CHCl3_3DPSA":"193.0","Caco2":"","Chi0":"92.54700538","Chi0n":"84.55461886","Chi0v":"26.55461886","Chi1":"48.9217906","Chi1n":"42.14387258","Chi1v":"13.35501819","Chi2n":"9.247268397","Chi2v":"9.247268397","Chi3n":"5.699082465","Chi3v":"5.699082465","Chi4n":"3.132657359","Chi4v":"3.132657359","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"278.3474475","EState_VSA10":"0.0","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"79.66833035","ExactMolWt":"790.4337381","FpDensityMorgan1":"0.517857143","FpDensityMorgan2":"0.875","FpDensityMorgan3":"1.196428571","FractionCSP3":"0.722222222","H2O_3DPSA":"191.0","HELM":"PEPTIDE1112{A.[meA].A.[Sar].P.A.[meA].A.[Sar].P}$PEPTIDE1112,PEPTIDE1112,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1112{<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/Sar/\">[Sar]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE1112,PEPTIDE1112,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"56","HeavyAtomMolWt":"732.456","ID":"1112","Ipc":"4.42e+35","Kappa1":"10.21940228","Kappa2":"19.03114186","Kappa3":"10.50569606","LabuteASA":"408.5889189","MDCK":"-6.17","MaxAbsEStateIndex":"15.21324896","MaxAbsPartialCharge":"0.342801805","MaxEStateIndex":"15.21324896","MaxPartialCharge":"0.24477381","MinAbsEStateIndex":"2.058250831","MinAbsPartialCharge":"0.24477381","MinEStateIndex":"-6.175437351","MinPartialCharge":"-0.342801805","MolLogP":"-3.3886","MolMR":"199.6268","MolWt":"790.92","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"10","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"312","Original_Name_in_Source_Literature":"Compd.6","PAMPA":"","PC1":"4.057737415","PC2":"-1.117371876","PEOE_VSA1":"50.6387118","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"0.0","PEOE_VSA7":"66.60305231","PEOE_VSA8":"98.46888633","PEOE_VSA9":"29.44282204","PSA":"","Permeability":"-6.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O","SMR_VSA1":"127.6137022","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"0.0","SMR_VSA5":"114.7461921","SMR_VSA6":"53.89074634","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', 'meA', 'A', 'Sar', 'P', 'A', 'meA', 'A', 'Sar', 'P']","Sequence_LogP":"[-0.2068000000000003, 0.1353999999999999, -0.2068000000000003, -0.2531000000000001, 0.2794999999999998, -0.2068000000000003, 0.1353999999999999, -0.2068000000000003, -0.2531000000000001, 0.2794999999999998]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 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":"190.5051418","SlogP_VSA3":"47.94537184","SlogP_VSA4":"0.0","SlogP_VSA5":"140.6240143","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1112","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"489.6371656","VSA_EState10":"0.0","VSA_EState2":"138.1657479","VSA_EState3":"-9.330031269","VSA_EState4":"0.0","VSA_EState5":"-40.36403193","VSA_EState6":"-48.68852952","VSA_EState7":"-21.61599443","VSA_EState8":"-78.63765973","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","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":"10","fr_amidine":"0","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":"0.189935091"},"row_index":7,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.7e-16","BCUT2D_CHGLO":"-2.706384144","BCUT2D_LOGPHI":"-1.86e-16","BCUT2D_LOGPLOW":"-2.870299798","BCUT2D_MRHI":"-7.69e-17","BCUT2D_MRLOW":"-1.134761032","BCUT2D_MWHI":"9.74e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"2.854377628","BertzCT":"6338.388858","CHCl3_3DPSA":"179.0","Caco2":"","Chi0":"142.4752086","Chi0n":"133.5546189","Chi0v":"39.55461886","Chi1":"75.77264356","Chi1n":"67.14387258","Chi1v":"20.35501819","Chi2n":"13.97087519","Chi2v":"13.97087519","Chi3n":"8.596964931","Chi3v":"8.596964931","Chi4n":"5.225821205","Chi4v":"5.225821205","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"438.1615517","EState_VSA10":"52.25315922","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"76.76247915","ExactMolWt":"1138.715439","FpDensityMorgan1":"0.487804878","FpDensityMorgan2":"0.792682927","FpDensityMorgan3":"1.085365854","FractionCSP3":"0.64516129","H2O_3DPSA":"179.0","HELM":"PEPTIDE1113{L.[meA].L.[Me_dF].P.L.[meA].L.[Me_dF].P}$PEPTIDE1113,PEPTIDE1113,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1113{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dF/\">[Me_dF]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dF/\">[Me_dF]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE1113,PEPTIDE1113,1:R1-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"82","HeavyAtomMolWt":"1044.742","ID":"1113","Ipc":"1.95e+66","Kappa1":"13.77785239","Kappa2":"29.91644905","Kappa3":"17.11271645","LabuteASA":"618.3912349","MDCK":"-5.82","MaxAbsEStateIndex":"17.51693264","MaxAbsPartialCharge":"0.34250586","MaxEStateIndex":"17.51693264","MaxPartialCharge":"0.245890408","MinAbsEStateIndex":"2.111348334","MinAbsPartialCharge":"0.245890408","MinEStateIndex":"-7.574410015","MinPartialCharge":"-0.34250586","MolLogP":"3.9388","MolMR":"312.8848","MolWt":"1139.494","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"452","Original_Name_in_Source_Literature":"Compd.7","PAMPA":"","PC1":"-1.928981271","PC2":"1.576936616","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"115.239324","PEOE_VSA7":"99.38991717","PEOE_VSA8":"149.5959757","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-5.82","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](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"176.9610102","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"192.4270949","SMR_VSA6":"40.89702697","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'meA', 'L', 'Me_dF', 'P', 'L', 'meA', 'L', 'Me_dF', 'P']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 1.3581999999999996, 0.2794999999999998, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 1.3581999999999996, 0.2794999999999998]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 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":"189.5472073","SlogP_VSA3":"60.69122164","SlogP_VSA4":"23.57583074","SlogP_VSA5":"253.9974934","SlogP_VSA6":"60.42418708","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1113","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"851.8722083","VSA_EState10":"0.0","VSA_EState2":"154.276768","VSA_EState3":"-12.35485622","VSA_EState4":"-6.363965543","VSA_EState5":"-75.89196771","VSA_EState6":"-98.75944313","VSA_EState7":"-66.65503958","VSA_EState8":"-99.45703752","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","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":"10","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":"0.238949867"},"row_index":8,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.39e-16","BCUT2D_CHGLO":"-2.705162969","BCUT2D_LOGPHI":"-1.8e-16","BCUT2D_LOGPLOW":"-2.871068303","BCUT2D_MRHI":"-9.11e-17","BCUT2D_MRLOW":"-1.13475013","BCUT2D_MWHI":"9e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.854377628","BertzCT":"6338.388858","CHCl3_3DPSA":"152.0","Caco2":"","Chi0":"142.4752086","Chi0n":"133.5546189","Chi0v":"39.55461886","Chi1":"75.77264356","Chi1n":"67.14387258","Chi1v":"20.35501819","Chi2n":"13.97087519","Chi2v":"13.97087519","Chi3n":"8.596964931","Chi3v":"8.596964931","Chi4n":"5.225821205","Chi4v":"5.225821205","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"438.1615517","EState_VSA10":"52.25315922","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"76.76247915","ExactMolWt":"1138.715439","FpDensityMorgan1":"0.487804878","FpDensityMorgan2":"0.804878049","FpDensityMorgan3":"1.109756098","FractionCSP3":"0.64516129","H2O_3DPSA":"154.0","HELM":"PEPTIDE1114{L.[meA].L.[dP].[meF].L.[meA].L.[dP].[meF]}$PEPTIDE1114,PEPTIDE1114,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1114{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meF/\">[meF]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meF/\">[meF]</a>}$PEPTIDE1114,PEPTIDE1114,1:R1-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"82","HeavyAtomMolWt":"1044.742","ID":"1114","Ipc":"4.23e+65","Kappa1":"13.77785239","Kappa2":"29.91644905","Kappa3":"17.11271645","LabuteASA":"618.3912349","MDCK":"-4.94","MaxAbsEStateIndex":"17.30328492","MaxAbsPartialCharge":"0.342505664","MaxEStateIndex":"17.30328492","MaxPartialCharge":"0.245339745","MinAbsEStateIndex":"2.10410423","MinAbsPartialCharge":"0.245339745","MinEStateIndex":"-7.558715313","MinPartialCharge":"-0.342505664","MolLogP":"3.9388","MolMR":"312.8848","MolWt":"1139.494","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"452","Original_Name_in_Source_Literature":"Compd.8","PAMPA":"","PC1":"-1.853333742","PC2":"1.56399123","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"115.239324","PEOE_VSA7":"99.38991717","PEOE_VSA8":"149.5959757","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-4.94","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"176.9610102","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"192.4270949","SMR_VSA6":"40.89702697","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[7196]","Same_Peptides_Permeability":"[['-5.30']]","Same_Peptides_Source":"['2021_Wang']","Sequence":"['L', 'meA', 'L', 'dP', 'meF', 'L', 'meA', 'L', 'dP', 'meF']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 1.3581999999999996, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 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":"189.5472073","SlogP_VSA3":"60.69122164","SlogP_VSA4":"23.57583074","SlogP_VSA5":"253.9974934","SlogP_VSA6":"60.42418708","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1114","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"851.6878329","VSA_EState10":"0.0","VSA_EState2":"154.3221038","VSA_EState3":"-12.40019194","VSA_EState4":"-6.330900416","VSA_EState5":"-75.88316578","VSA_EState6":"-98.65722871","VSA_EState7":"-66.71295117","VSA_EState8":"-99.35883199","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","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":"10","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":"0.238949867"},"row_index":9,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.55e-16","BCUT2D_CHGLO":"-2.704413661","BCUT2D_LOGPHI":"-2.56e-16","BCUT2D_LOGPLOW":"-2.867173516","BCUT2D_MRHI":"-1.17e-16","BCUT2D_MRLOW":"-1.134756787","BCUT2D_MWHI":"6.32e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.875050346","BertzCT":"5130.848867","CHCl3_3DPSA":"189.0","Caco2":"","Chi0":"127.5470054","Chi0n":"119.5546189","Chi0v":"33.55461886","Chi1":"66.4217906","Chi1n":"59.64387258","Chi1v":"16.85501819","Chi2n":"11.72087519","Chi2v":"11.72087519","Chi3n":"7.110161532","Chi3v":"7.110161532","Chi4n":"4.145281671","Chi4v":"4.145281671","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"367.5683961","EState_VSA10":"30.32102232","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"87.72854759","ExactMolWt":"986.652839","FpDensityMorgan1":"0.471428571","FpDensityMorgan2":"0.728571429","FpDensityMorgan3":"0.971428571","FractionCSP3":"0.8","H2O_3DPSA":"182.0","HELM":"PEPTIDE1115{L.[meA].L.[dP].[meA].L.[meA].L.[dP].[meA]}$PEPTIDE1115,PEPTIDE1115,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1115{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meA/\">[meA]</a>}$PEPTIDE1115,PEPTIDE1115,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"900.61","ID":"1115","Ipc":"2.49e+56","Kappa1":"11.25913616","Kappa2":"25.70633771","Kappa3":"14.86909852","LabuteASA":"537.0372825","MDCK":"-5.19","MaxAbsEStateIndex":"16.75449004","MaxAbsPartialCharge":"0.342505863","MaxEStateIndex":"16.75449004","MaxPartialCharge":"0.245339745","MinAbsEStateIndex":"2.693306951","MinAbsPartialCharge":"0.245339745","MinEStateIndex":"-7.316758719","MinPartialCharge":"-0.342505863","MolLogP":"1.4932","MolMR":"263.9408","MolWt":"987.298","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"Compd.9","PAMPA":"","PC1":"-1.070698121","PC2":"-1.607988597","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"101.9667984","PEOE_VSA8":"139.591643","PEOE_VSA9":"13.70758556","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](C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"165.9949418","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"193.3850293","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[7194]","Same_Peptides_Permeability":"[['-4.60']]","Same_Peptides_Source":"['2021_Wang']","Sequence":"['L', 'meA', 'L', 'dP', 'meA', 'L', 'meA', 'L', 'dP', 'meA']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 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":"189.5472073","SlogP_VSA3":"47.94537184","SlogP_VSA4":"23.57583074","SlogP_VSA5":"245.6083062","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1115","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"756.7624861","VSA_EState10":"0.0","VSA_EState2":"148.2762966","VSA_EState3":"-12.00907835","VSA_EState4":"0.0","VSA_EState5":"-73.646909","VSA_EState6":"-71.30946002","VSA_EState7":"-52.0862834","VSA_EState8":"-109.3203852","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","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":"10","fr_amidine":"0","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":"0.27353762"},"row_index":10,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.29e-16","BCUT2D_CHGLO":"-2.716049884","BCUT2D_LOGPHI":"-3.32e-16","BCUT2D_LOGPLOW":"-2.876122563","BCUT2D_MRHI":"-2.11e-16","BCUT2D_MRLOW":"-1.134773561","BCUT2D_MWHI":"2.22e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"4.097033674","BertzCT":"5542.464267","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"137.5470054","Chi0n":"129.5546189","Chi0v":"35.55461886","Chi1":"71.4217906","Chi1n":"64.64387258","Chi1v":"17.85501819","Chi2n":"12.47087519","Chi2v":"12.47087519","Chi3n":"7.583768329","Chi3v":"7.583768329","Chi4n":"4.582753941","Chi4v":"4.582753941","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"393.0600957","EState_VSA10":"44.02860789","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"84.98703048","ExactMolWt":"1042.715439","FpDensityMorgan1":"0.472972973","FpDensityMorgan2":"0.783783784","FpDensityMorgan3":"1.067567568","FractionCSP3":"0.814814815","H2O_3DPSA":"148.0","HELM":"PEPTIDE1116{L.[meA].L.[dP].[meV].L.[meA].L.[dP].[meV]}$PEPTIDE1116,PEPTIDE1116,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1116{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meV/\">[meV]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meV/\">[meV]</a>}$PEPTIDE1116,PEPTIDE1116,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"948.654","ID":"1116","Ipc":"2.1599999999999997e+62","Kappa1":"11.60771873","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"573.7368149","MDCK":"-5.22","MaxAbsEStateIndex":"17.05868127","MaxAbsPartialCharge":"0.342505664","MaxEStateIndex":"17.05868127","MaxPartialCharge":"0.245339745","MinAbsEStateIndex":"2.86323042","MinAbsPartialCharge":"0.245339745","MinEStateIndex":"-7.625420942","MinPartialCharge":"-0.342505664","MolLogP":"2.7654","MolMR":"282.2688","MolWt":"1043.406","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"Compd.10","PAMPA":"","PC1":"-2.423184605","PC2":"-1.518033962","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"82.22270541","PEOE_VSA7":"100.0509296","PEOE_VSA8":"150.5577115","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"176.9610102","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"35.36374611","SMR_VSA5":"207.0888135","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[7211]","Same_Peptides_Permeability":"[['-4.40']]","Same_Peptides_Source":"['2021_Wang']","Sequence":"['L', 'meA', 'L', 'dP', 'meV', 'L', 'meA', 'L', 'dP', 'meV']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 0.7715000000000001, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 0.7715000000000001]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 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":"189.5472073","SlogP_VSA3":"47.94537184","SlogP_VSA4":"35.36374611","SlogP_VSA5":"270.2781589","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1116","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"837.3260112","VSA_EState10":"0.0","VSA_EState2":"151.3179234","VSA_EState3":"-12.74860579","VSA_EState4":"0.0","VSA_EState5":"-90.79152645","VSA_EState6":"-74.609122","VSA_EState7":"-53.8555511","VSA_EState8":"-124.9724626","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","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":"10","fr_amidine":"0","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":"0.249738554"},"row_index":11,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.54e-16","BCUT2D_CHGLO":"-2.705776838","BCUT2D_LOGPHI":"-2.19e-16","BCUT2D_LOGPLOW":"-2.872406895","BCUT2D_MRHI":"-5.37e-17","BCUT2D_MRLOW":"-1.134735954","BCUT2D_MWHI":"1.26e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.854377628","BertzCT":"6338.388858","CHCl3_3DPSA":"151.0","Caco2":"","Chi0":"142.4752086","Chi0n":"133.5546189","Chi0v":"39.55461886","Chi1":"75.77264356","Chi1n":"67.14387258","Chi1v":"20.35501819","Chi2n":"13.97087519","Chi2v":"13.97087519","Chi3n":"8.596964931","Chi3v":"8.596964931","Chi4n":"5.225821205","Chi4v":"5.225821205","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"438.1615517","EState_VSA10":"52.25315922","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"76.76247915","ExactMolWt":"1138.715439","FpDensityMorgan1":"0.487804878","FpDensityMorgan2":"0.804878049","FpDensityMorgan3":"1.109756098","FractionCSP3":"0.64516129","H2O_3DPSA":"150.0","HELM":"PEPTIDE1117{L.[meF].L.[dP].[meA].L.[meF].L.[dP].[meA]}$PEPTIDE1117,PEPTIDE1117,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1117{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meF/\">[meF]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meF/\">[meF]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meA/\">[meA]</a>}$PEPTIDE1117,PEPTIDE1117,1:R1-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"82","HeavyAtomMolWt":"1044.742","ID":"1117","Ipc":"9.09e+65","Kappa1":"13.77785239","Kappa2":"29.91644905","Kappa3":"17.11271645","LabuteASA":"618.3912349","MDCK":"-5.65","MaxAbsEStateIndex":"17.39441927","MaxAbsPartialCharge":"0.34250586","MaxEStateIndex":"17.39441927","MaxPartialCharge":"0.245339748","MinAbsEStateIndex":"2.121343624","MinAbsPartialCharge":"0.245339748","MinEStateIndex":"-7.558715313","MinPartialCharge":"-0.34250586","MolLogP":"3.9388","MolMR":"312.8848","MolWt":"1139.494","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"452","Original_Name_in_Source_Literature":"Compd.11","PAMPA":"","PC1":"-1.902623744","PC2":"1.564152527","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"115.239324","PEOE_VSA7":"99.38991717","PEOE_VSA8":"149.5959757","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-5.65","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O","SMR_VSA1":"176.9610102","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"192.4270949","SMR_VSA6":"40.89702697","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'meF', 'L', 'dP', 'meA', 'L', 'meF', 'L', 'dP', 'meA']","Sequence_LogP":"[0.8193999999999995, 1.3581999999999996, 0.8193999999999995, 0.2794999999999998, 0.1353999999999999, 0.8193999999999995, 1.3581999999999996, 0.8193999999999995, 0.2794999999999998, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 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":"189.5472073","SlogP_VSA3":"60.69122164","SlogP_VSA4":"23.57583074","SlogP_VSA5":"253.9974934","SlogP_VSA6":"60.42418708","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1117","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"852.0678534","VSA_EState10":"0.0","VSA_EState2":"154.3419727","VSA_EState3":"-12.42006088","VSA_EState4":"-6.407313192","VSA_EState5":"-75.94836804","VSA_EState6":"-98.89475658","VSA_EState7":"-66.78743747","VSA_EState8":"-99.28522332","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","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":"10","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":"0.238949867"},"row_index":12,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.72e-16","BCUT2D_CHGLO":"-2.710206743","BCUT2D_LOGPHI":"-2.19e-16","BCUT2D_LOGPLOW":"-2.876650925","BCUT2D_MRHI":"-8.49e-17","BCUT2D_MRLOW":"-1.134767449","BCUT2D_MWHI":"5.76e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"4.144634099","BertzCT":"6091.976528","CHCl3_3DPSA":"175.0","Caco2":"","Chi0":"141.4752086","Chi0n":"132.5546189","Chi0v":"38.55461886","Chi1":"74.77264356","Chi1n":"66.14387258","Chi1v":"19.35501819","Chi2n":"13.2472684","Chi2v":"13.2472684","Chi3n":"7.899751335","Chi3v":"7.899751335","Chi4n":"4.507629628","Chi4v":"4.507629628","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"427.3315708","EState_VSA10":"38.54557366","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"90.47006471","ExactMolWt":"1114.715439","FpDensityMorgan1":"0.4125","FpDensityMorgan2":"0.65","FpDensityMorgan3":"0.875","FractionCSP3":"0.633333333","H2O_3DPSA":"163.0","HELM":"PEPTIDE1118{L.[meA].L.[Me_dF].[meA].L.[meA].L.[Me_dF].[meA]}$PEPTIDE1118,PEPTIDE1118,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1118{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dF/\">[Me_dF]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dF/\">[Me_dF]</a>.<a href=\"/monomers/meA/\">[meA]</a>}$PEPTIDE1118,PEPTIDE1118,1:R1-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"80","HeavyAtomMolWt":"1020.72","ID":"1118","Ipc":"3.95e+63","Kappa1":"13.30499083","Kappa2":"30.65038689","Kappa3":"18.60874539","LabuteASA":"607.673013","MDCK":"-5.35","MaxAbsEStateIndex":"17.31741074","MaxAbsPartialCharge":"0.342505863","MaxEStateIndex":"17.31741074","MaxPartialCharge":"0.245621951","MinAbsEStateIndex":"2.123116545","MinAbsPartialCharge":"0.245621951","MinEStateIndex":"-7.590559786","MinPartialCharge":"-0.342505863","MolLogP":"3.6506","MolMR":"307.8788","MolWt":"1115.472","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"444","Original_Name_in_Source_Literature":"Compd.12","PAMPA":"","PC1":"-2.253444405","PC2":"2.168084096","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"115.239324","PEOE_VSA7":"87.6020018","PEOE_VSA8":"150.5539101","PEOE_VSA9":"27.41517112","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](C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"176.9610102","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"180.6391795","SMR_VSA6":"41.8549614","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'meA', 'L', 'Me_dF', 'meA', 'L', 'meA', 'L', 'Me_dF', 'meA']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 1.3581999999999996, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 1.3581999999999996, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 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":"190.5051418","SlogP_VSA3":"60.69122164","SlogP_VSA4":"23.57583074","SlogP_VSA5":"242.2095781","SlogP_VSA6":"60.42418708","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1118","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"841.4717812","VSA_EState10":"0.0","VSA_EState2":"152.1302591","VSA_EState3":"-12.55099479","VSA_EState4":"-6.418235526","VSA_EState5":"-76.51280722","VSA_EState6":"-99.50526334","VSA_EState7":"-41.56584585","VSA_EState8":"-112.8822269","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"6","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":"10","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":"0.240803165"},"row_index":13,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
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href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meF/\">[meF]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meF/\">[meF]</a>}$PEPTIDE1119,PEPTIDE1119,1:R1-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"80","HeavyAtomMolWt":"1020.72","ID":"1119","Ipc":"2.6199999999999997e+63","Kappa1":"13.30499083","Kappa2":"30.65038689","Kappa3":"18.60874539","LabuteASA":"607.673013","MDCK":"-6.25","MaxAbsEStateIndex":"17.18345766","MaxAbsPartialCharge":"0.342505863","MaxEStateIndex":"17.18345766","MaxPartialCharge":"0.245071284","MinAbsEStateIndex":"2.114002296","MinAbsPartialCharge":"0.245071284","MinEStateIndex":"-7.572461678","MinPartialCharge":"-0.342505863","MolLogP":"3.6506","MolMR":"307.8788","MolWt":"1115.472","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"444","Original_Name_in_Source_Literature":"Compd.13","PAMPA":"","PC1":"-2.186195162","PC2":"2.159242106","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"115.239324","PEOE_VSA7":"87.6020018","PEOE_VSA8":"150.5539101","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-6.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"176.9610102","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"180.6391795","SMR_VSA6":"41.8549614","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[7198]","Same_Peptides_Permeability":"[['-5.90']]","Same_Peptides_Source":"['2021_Wang']","Sequence":"['L', 'meA', 'L', 'Me_dA', 'meF', 'L', 'meA', 'L', 'Me_dA', 'meF']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 1.3581999999999996, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 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":"190.5051418","SlogP_VSA3":"60.69122164","SlogP_VSA4":"23.57583074","SlogP_VSA5":"242.2095781","SlogP_VSA6":"60.42418708","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1119","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"841.2232219","VSA_EState10":"0.0","VSA_EState2":"152.136633","VSA_EState3":"-12.55736873","VSA_EState4":"-6.372012213","VSA_EState5":"-76.51280722","VSA_EState6":"-99.37188278","VSA_EState7":"-41.47831458","VSA_EState8":"-112.9008028","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"6","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":"10","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":"0.240803165"},"row_index":14,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.77e-16","BCUT2D_CHGLO":"-2.728118365","BCUT2D_LOGPHI":"-3.36e-16","BCUT2D_LOGPLOW":"-2.8813156","BCUT2D_MRHI":"-1.79e-16","BCUT2D_MRLOW":"-1.135788273","BCUT2D_MWHI":"4.21e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"4.440369567","BertzCT":"6743.754978","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"156.4752086","Chi0n":"147.5546189","Chi0v":"41.55461886","Chi1":"82.27264356","Chi1n":"73.64387258","Chi1v":"20.85501819","Chi2n":"14.2472684","Chi2v":"14.2472684","Chi3n":"8.386554734","Chi3v":"8.386554734","Chi4n":"4.963169161","Chi4v":"4.963169161","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"465.5691202","EState_VSA10":"49.51164211","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"95.95309893","ExactMolWt":"1198.80934","FpDensityMorgan1":"0.38372093","FpDensityMorgan2":"0.639534884","FpDensityMorgan3":"0.906976744","FractionCSP3":"0.666666667","H2O_3DPSA":"180.0","HELM":"PEPTIDE1120{L.[meA].L.[Me_dL].[meF].L.[meA].L.[Me_dL].[meF]}$PEPTIDE1120,PEPTIDE1120,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1120{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meF/\">[meF]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meF/\">[meF]</a>}$PEPTIDE1120,PEPTIDE1120,1:R1-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"86","HeavyAtomMolWt":"1092.786","ID":"1120","Ipc":"5.680000000000001e+72","Kappa1":"13.7977925","Kappa2":"33.88615059","Kappa3":"21.22907845","LabuteASA":"662.7223117","MDCK":"-6.3","MaxAbsEStateIndex":"17.92744891","MaxAbsPartialCharge":"0.342505861","MaxEStateIndex":"17.92744891","MaxPartialCharge":"0.245308006","MinAbsEStateIndex":"2.256331115","MinAbsPartialCharge":"0.245308006","MinEStateIndex":"-8.122328017","MinPartialCharge":"-0.342505861","MolLogP":"5.703","MolMR":"335.4408","MolWt":"1199.634","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"36","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"480","Original_Name_in_Source_Literature":"Compd.14","PAMPA":"","PC1":"-4.382029666","PC2":"2.340676062","PEOE_VSA1":"50.6387118","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"142.6468925","PEOE_VSA7":"98.43198274","PEOE_VSA8":"167.0030128","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-6.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"193.4101129","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"35.36374611","SMR_VSA5":"207.0888135","SMR_VSA6":"41.8549614","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'meA', 'L', 'Me_dL', 'meF', 'L', 'meA', 'L', 'Me_dL', 'meF']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 1.1616, 1.3581999999999996, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 1.1616, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 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":"190.5051418","SlogP_VSA3":"60.69122164","SlogP_VSA4":"35.36374611","SlogP_VSA5":"285.1083148","SlogP_VSA6":"60.42418708","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Fouché","Structurally_Unique_ID":"1120","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"963.0690984","VSA_EState10":"0.0","VSA_EState2":"155.87944","VSA_EState3":"-13.42209694","VSA_EState4":"-6.816836974","VSA_EState5":"-94.43703916","VSA_EState6":"-105.3639582","VSA_EState7":"-58.33949625","VSA_EState8":"-128.9024443","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"6","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":"10","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":"0.159924056"},"row_index":15,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.83e-16","BCUT2D_CHGLO":"-2.694883841","BCUT2D_LOGPHI":"-1.46e-16","BCUT2D_LOGPLOW":"-2.884740073","BCUT2D_MRHI":"-1.14e-16","BCUT2D_MRLOW":"-1.13472557","BCUT2D_MWHI":"1.32e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.673844678","BertzCT":"5905.490025","CHCl3_3DPSA":"203.0","Caco2":"","Chi0":"132.4752086","Chi0n":"123.5546189","Chi0v":"37.55461886","Chi1":"70.9273441","Chi1n":"62.03829977","Chi1v":"19.460591","Chi2n":"13.076448","Chi2v":"13.076448","Chi3n":"7.743570351","Chi3v":"7.743570351","Chi4n":"4.766829014","Chi4v":"4.766829014","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"411.8978586","EState_VSA10":"52.41749331","EState_VSA11":"47.94537184","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":"1082.652839","FpDensityMorgan1":"0.474358974","FpDensityMorgan2":"0.782051282","FpDensityMorgan3":"1.115384615","FractionCSP3":"0.620689655","H2O_3DPSA":"188.0","HELM":"PEPTIDE1121{L.A.L.[dP].F.L.A.L.[dP].F}$PEPTIDE1121,PEPTIDE1121,1:R1-10:R2$$$","HELM_URL":"PEPTIDE1121{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/F/\">F</a>}$PEPTIDE1121,PEPTIDE1121,1:R1-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"78","HeavyAtomMolWt":"996.698","ID":"1121","Ipc":"4.47e+60","Kappa1":"13.47841007","Kappa2":"29.20930529","Kappa3":"18.10991986","LabuteASA":"581.084043","MDCK":"-6.2","MaxAbsEStateIndex":"16.85879486","MaxAbsPartialCharge":"0.342806523","MaxEStateIndex":"16.85879486","MaxPartialCharge":"0.245339623","MinAbsEStateIndex":"1.976065084","MinAbsPartialCharge":"0.245339623","MinEStateIndex":"-7.187692074","MinPartialCharge":"-0.342806523","MolLogP":"2.57","MolMR":"294.3756","MolWt":"1083.386","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"8","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"10","NumHDonors":"8","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"428","Original_Name_in_Source_Literature":"Compd.15","PAMPA":"","PC1":"-1.48029182","PC2":"1.147128595","PEOE_VSA1":"52.27832629","PEOE_VSA10":"60.17892468","PEOE_VSA11":"11.29473663","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"115.239324","PEOE_VSA7":"99.38991717","PEOE_VSA8":"105.2435654","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-6.2","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]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O","SMR_VSA1":"166.1592758","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"52.27832629","SMR_VSA4":"23.57583074","SMR_VSA5":"192.4270949","SMR_VSA6":"12.99371937","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 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href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Mono38/\">[Mono38]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Et_Gly/\">[Et_Gly]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>}$PEPTIDE2422,PEPTIDE2422,1:R1-10:R2$$$","HallKierAlpha":"-5.34","HeavyAtomCount":"72","HeavyAtomMolWt":"928.62","ID":"2422","Ipc":"4.1e+57","Kappa1":"11.86077354","Kappa2":"27.09308296","Kappa3":"15.83003499","LabuteASA":"547.5099387","MDCK":"-6.4","MaxAbsEStateIndex":"17.18350142","MaxAbsPartialCharge":"0.381428301","MaxEStateIndex":"17.18350142","MaxPartialCharge":"0.245354887","MinAbsEStateIndex":"2.477755882","MinAbsPartialCharge":"0.245354887","MinEStateIndex":"-7.433732629","MinPartialCharge":"-0.381428301","MolLogP":"0.8769","MolMR":"268.0728","MolWt":"1015.308","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"4","NumAliphaticRings":"4","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"4","NumSaturatedRings":"4","NumValenceElectrons":"406","Original_Name_in_Source_Literature":"A_03","PAMPA":"-5.63","PC1":"-1.339172081","PC2":"-2.025429675","PEOE_VSA1":"55.37557475","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"41.1113527","PEOE_VSA7":"108.3397233","PEOE_VSA8":"143.5271277","PEOE_VSA9":"34.92585627","PSA":"","Permeability":"-5.63","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.87","R_RRCK":"","RingCount":"4","SMILES":"CCN1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(CC2CCOCC2)CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C1=O","SMR_VSA1":"170.7318047","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"174.018385","SMR_VSA6":"66.05078239","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', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"202.6651778","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"238.2774469","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2020_Furukawa","Structurally_Unique_ID":"2422","TPSA":"247.49","T_PAMPA":"","VSA_EState1":"764.9335892","VSA_EState10":"0.0","VSA_EState2":"147.8525542","VSA_EState3":"-11.74562582","VSA_EState4":"0.0","VSA_EState5":"-73.47643707","VSA_EState6":"-56.5348363","VSA_EState7":"-57.19869821","VSA_EState8":"-122.4138793","VSA_EState9":"0.0","Version":"1.0","Year":"2020","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","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":"10","fr_amidine":"0","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":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.252618331"},"row_index":25,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
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href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/cHexCH2_Gly/\">[cHexCH2_Gly]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Et_Gly/\">[Et_Gly]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>}$PEPTIDE2427,PEPTIDE2427,1:R1-10:R2$$$","HallKierAlpha":"-6.08","HeavyAtomCount":"78","HeavyAtomMolWt":"996.698","ID":"2427","Ipc":"3.59e+63","Kappa1":"12.82868914","Kappa2":"29.22511985","Kappa3":"16.96416017","LabuteASA":"592.2482528","MDCK":"-4.61","MaxAbsEStateIndex":"17.40961833","MaxAbsPartialCharge":"0.342747942","MaxEStateIndex":"17.40961833","MaxPartialCharge":"0.245675663","MinAbsEStateIndex":"2.010051558","MinAbsPartialCharge":"0.245675663","MinEStateIndex":"-7.50577415","MinPartialCharge":"-0.342747942","MolLogP":"3.2534","MolMR":"295.5768","MolWt":"1089.434","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"A_08","PAMPA":"-6.34","PC1":"-1.725298224","PC2":"0.372625385","PEOE_VSA1":"50.6387118","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"90.44222095","PEOE_VSA7":"107.0512827","PEOE_VSA8":"143.6358749","PEOE_VSA9":"36.29661482","PSA":"","Permeability":"-6.34","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"3.15","R_RRCK":"","RingCount":"5","SMILES":"CCN1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(CC2CCCCC2)CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C1=O","SMR_VSA1":"174.2194931","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"192.6581925","SMR_VSA6":"52.93281191","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', 'dP', 'cHexCH2_Gly', 'L', 'meA', 'F', 'dP', 'Et_Gly', 'L', 'meA']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.6973999999999998, 0.8193999999999995, 0.1353999999999999, 1.0159999999999998, 0.2794999999999998, 0.1369999999999998, 0.8193999999999995, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.5472073","SlogP_VSA3":"54.31829674","SlogP_VSA4":"23.57583074","SlogP_VSA5":"264.3323323","SlogP_VSA6":"30.21209354","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2020_Furukawa","Structurally_Unique_ID":"2427","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"826.7663472","VSA_EState10":"0.0","VSA_EState2":"151.0830038","VSA_EState3":"-12.00731649","VSA_EState4":"-2.989997601","VSA_EState5":"-74.98062655","VSA_EState6":"-69.64225268","VSA_EState7":"-81.78318331","VSA_EState8":"-107.2793078","VSA_EState9":"0.0","Version":"1.0","Year":"2020","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","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":"10","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":"0.252488395"},"row_index":26,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
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href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Mono38/\">[Mono38]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Et_Gly/\">[Et_Gly]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>}$PEPTIDE2428,PEPTIDE2428,1:R1-10:R2$$$","HallKierAlpha":"-6.12","HeavyAtomCount":"78","HeavyAtomMolWt":"1000.686","ID":"2428","Ipc":"1.34e+62","Kappa1":"13.1240366","Kappa2":"29.19666704","Kappa3":"16.94446753","LabuteASA":"588.1869149","MDCK":"-5.51","MaxAbsEStateIndex":"17.32507937","MaxAbsPartialCharge":"0.381428301","MaxEStateIndex":"17.32507937","MaxPartialCharge":"0.245675663","MinAbsEStateIndex":"2.001379494","MinAbsPartialCharge":"0.245675663","MinEStateIndex":"-7.472285858","MinPartialCharge":"-0.381428301","MolLogP":"2.0997","MolMR":"292.5448","MolWt":"1091.406","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"4","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"4","NumSaturatedRings":"4","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"A_09","PAMPA":"-5.35","PC1":"-1.573787429","PC2":"-0.420223584","PEOE_VSA1":"55.37557475","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"107.0512827","PEOE_VSA8":"148.5292941","PEOE_VSA9":"41.77964905","PSA":"","Permeability":"-5.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"25.95","R_RRCK":"","RingCount":"5","SMILES":"CCN1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(CC2CCOCC2)CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C1=O","SMR_VSA1":"176.2148389","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"173.5394178","SMR_VSA6":"66.05078239","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', 'dP', 'Mono38', 'L', 'meA', 'F', 'dP', 'Et_Gly', 'L', 'meA']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 0.5436999999999996, 0.8193999999999995, 0.1353999999999999, 1.0159999999999998, 0.2794999999999998, 0.1369999999999998, 0.8193999999999995, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.540000000000003, 29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"202.6651778","SlogP_VSA3":"59.0551597","SlogP_VSA4":"23.57583074","SlogP_VSA5":"242.4720405","SlogP_VSA6":"30.21209354","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2020_Furukawa","Structurally_Unique_ID":"2428","TPSA":"247.49","T_PAMPA":"","VSA_EState1":"811.3216379","VSA_EState10":"0.0","VSA_EState2":"150.8663779","VSA_EState3":"-11.93210276","VSA_EState4":"-2.978474824","VSA_EState5":"-74.50348876","VSA_EState6":"-69.37147231","VSA_EState7":"-64.15918115","VSA_EState8":"-117.8266294","VSA_EState9":"0.0","Version":"1.0","Year":"2020","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","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":"10","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":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.250056142"},"row_index":27,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.72e-16","BCUT2D_CHGLO":"-2.766981002","BCUT2D_LOGPHI":"-2.7e-16","BCUT2D_LOGPLOW":"-2.865769517","BCUT2D_MRHI":"-1.06e-16","BCUT2D_MRLOW":"-1.135202106","BCUT2D_MWHI":"7.01e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.126270144","BertzCT":"5601.966191","CHCl3_3DPSA":"222.0","Caco2":"","Chi0":"128.7541122","Chi0n":"120.4628672","Chi0v":"34.46286715","Chi1":"67.37889738","Chi1n":"60.30212087","Chi1v":"17.51326648","Chi2n":"11.90206141","Chi2v":"11.90206141","Chi3n":"7.218821905","Chi3v":"7.218821905","Chi4n":"4.378928179","Chi4v":"4.378928179","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"373.3555073","EState_VSA10":"34.35113095","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"83.69843897","ExactMolWt":"1014.647754","FpDensityMorgan1":"0.611111111","FpDensityMorgan2":"1.083333333","FpDensityMorgan3":"1.583333333","FractionCSP3":"0.803921569","H2O_3DPSA":"214.0","HELM":"PEPTIDE2440{L.[dP].[meL].A.[Mono38].A.[dP].[meL].A.[Et_Gly]}$PEPTIDE2440,PEPTIDE2440,1:R1-10:R2$$$","HELM_URL":"PEPTIDE2440{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/Mono38/\">[Mono38]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/Et_Gly/\">[Et_Gly]</a>}$PEPTIDE2440,PEPTIDE2440,1:R1-10:R2$$$","HallKierAlpha":"-5.34","HeavyAtomCount":"72","HeavyAtomMolWt":"928.62","ID":"2440","Ipc":"6e+56","Kappa1":"11.86077354","Kappa2":"27.09308296","Kappa3":"15.83003499","LabuteASA":"547.5099387","MDCK":"-6.52","MaxAbsEStateIndex":"16.85391859","MaxAbsPartialCharge":"0.381428301","MaxEStateIndex":"16.85391859","MaxPartialCharge":"0.245339545","MinAbsEStateIndex":"2.560574643","MinAbsPartialCharge":"0.245339545","MinEStateIndex":"-7.463435873","MinPartialCharge":"-0.381428301","MolLogP":"0.8769","MolMR":"268.0728","MolWt":"1015.308","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"4","NumAliphaticRings":"4","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"4","NumSaturatedRings":"4","NumValenceElectrons":"406","Original_Name_in_Source_Literature":"B_03","PAMPA":"-7.76","PC1":"-1.273735256","PC2":"-2.094775062","PEOE_VSA1":"55.37557475","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"41.1113527","PEOE_VSA7":"108.3397233","PEOE_VSA8":"143.5271277","PEOE_VSA9":"34.92585627","PSA":"","Permeability":"-7.76","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"112.11","R_RRCK":"","RingCount":"4","SMILES":"CCN1CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(CC2CCOCC2)CC(=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)C1=O","SMR_VSA1":"170.7318047","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"174.018385","SMR_VSA6":"66.05078239","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', 'dP', 'meL', 'A', 'Mono38', 'A', 'dP', 'meL', 'A', 'Et_Gly']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.1616, -0.2068000000000003, 0.5436999999999996, -0.2068000000000003, 0.2794999999999998, 1.1616, -0.2068000000000003, 0.1369999999999998]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 29.540000000000003, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"202.6651778","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"238.2774469","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2020_Furukawa","Structurally_Unique_ID":"2440","TPSA":"247.49","T_PAMPA":"","VSA_EState1":"764.7720497","VSA_EState10":"0.0","VSA_EState2":"147.7498858","VSA_EState3":"-11.64295748","VSA_EState4":"0.0","VSA_EState5":"-73.36254242","VSA_EState6":"-56.69650667","VSA_EState7":"-57.04377748","VSA_EState8":"-122.3594848","VSA_EState9":"0.0","Version":"1.0","Year":"2020","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","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":"10","fr_amidine":"0","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":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.252618331"},"row_index":28,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.49e-16","BCUT2D_CHGLO":"-2.818474846","BCUT2D_LOGPHI":"-2.97e-16","BCUT2D_LOGPLOW":"-2.865555956","BCUT2D_MRHI":"-1.5e-16","BCUT2D_MRLOW":"-1.16922356","BCUT2D_MWHI":"7.71e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"2.757664587","BertzCT":"6328.282711","CHCl3_3DPSA":"184.0","Caco2":"","Chi0":"138.011107","Chi0n":"129.5546189","Chi0v":"37.55461886","Chi1":"72.84721708","Chi1n":"65.14387258","Chi1v":"19.35501819","Chi2n":"13.09587519","Chi2v":"13.09587519","Chi3n":"8.008099459","Chi3v":"8.008099459","Chi4n":"4.931388469","Chi4v":"4.931388469","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"414.6528893","EState_VSA10":"48.14088355","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"78.1332377","ExactMolWt":"1088.699789","FpDensityMorgan1":"0.602564103","FpDensityMorgan2":"1.08974359","FpDensityMorgan3":"1.58974359","FractionCSP3":"0.724137931","H2O_3DPSA":"182.0","HELM":"PEPTIDE2445{L.[dP].[meL].A.[cHexCH2_Gly].F.[dP].[meL].A.[Et_Gly]}$PEPTIDE2445,PEPTIDE2445,1:R1-10:R2$$$","HELM_URL":"PEPTIDE2445{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/cHexCH2_Gly/\">[cHexCH2_Gly]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/Et_Gly/\">[Et_Gly]</a>}$PEPTIDE2445,PEPTIDE2445,1:R1-10:R2$$$","HallKierAlpha":"-6.08","HeavyAtomCount":"78","HeavyAtomMolWt":"996.698","ID":"2445","Ipc":"9.67e+63","Kappa1":"12.82868914","Kappa2":"29.22511985","Kappa3":"16.96416017","LabuteASA":"592.2482528","MDCK":"-4.82","MaxAbsEStateIndex":"17.21897563","MaxAbsPartialCharge":"0.342792023","MaxEStateIndex":"17.21897563","MaxPartialCharge":"0.245675462","MinAbsEStateIndex":"2.051171653","MinAbsPartialCharge":"0.245675462","MinEStateIndex":"-7.571057613","MinPartialCharge":"-0.342792023","MolLogP":"3.2534","MolMR":"295.5768","MolWt":"1089.434","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"B_08","PAMPA":"-5.27","PC1":"-1.667070144","PC2":"0.341379568","PEOE_VSA1":"50.6387118","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"90.44222095","PEOE_VSA7":"107.0512827","PEOE_VSA8":"143.6358749","PEOE_VSA9":"36.29661482","PSA":"","Permeability":"-5.27","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"29.83","R_RRCK":"","RingCount":"5","SMILES":"CCN1CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(CC2CCCCC2)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C1=O","SMR_VSA1":"174.2194931","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"192.6581925","SMR_VSA6":"52.93281191","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', 'dP', 'meL', 'A', 'cHexCH2_Gly', 'F', 'dP', 'meL', 'A', 'Et_Gly']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.1616, -0.2068000000000003, 1.6973999999999998, 1.0159999999999998, 0.2794999999999998, 1.1616, -0.2068000000000003, 0.1369999999999998]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.5472073","SlogP_VSA3":"54.31829674","SlogP_VSA4":"23.57583074","SlogP_VSA5":"264.3323323","SlogP_VSA6":"30.21209354","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2020_Furukawa","Structurally_Unique_ID":"2445","TPSA":"238.26","T_PAMPA":"","VSA_EState1":"826.9803816","VSA_EState10":"0.0","VSA_EState2":"150.9889183","VSA_EState3":"-11.91323097","VSA_EState4":"-3.055580537","VSA_EState5":"-74.91292975","VSA_EState6":"-69.99766114","VSA_EState7":"-81.67210176","VSA_EState8":"-107.2511291","VSA_EState9":"0.0","Version":"1.0","Year":"2020","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","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":"10","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":"0.252488395"},"row_index":29,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.01e-16","BCUT2D_CHGLO":"-2.767017046","BCUT2D_LOGPHI":"-2.47e-16","BCUT2D_LOGPLOW":"-2.867872221","BCUT2D_MRHI":"-8.47e-17","BCUT2D_MRLOW":"-1.135202096","BCUT2D_MWHI":"8.83e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"2.742669927","BertzCT":"6237.083373","CHCl3_3DPSA":"200.0","Caco2":"","Chi0":"136.2182138","Chi0n":"127.4628672","Chi0v":"37.46286715","Chi1":"72.05432386","Chi1n":"64.05212087","Chi1v":"19.26326648","Chi2n":"13.02706141","Chi2v":"13.02706141","Chi3n":"7.962223604","Chi3v":"7.962223604","Chi4n":"4.891247096","Chi4v":"4.891247096","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"408.6520851","EState_VSA10":"48.14088355","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"75.39172059","ExactMolWt":"1090.679054","FpDensityMorgan1":"0.641025641","FpDensityMorgan2":"1.128205128","FpDensityMorgan3":"1.628205128","FractionCSP3":"0.719298246","H2O_3DPSA":"172.0","HELM":"PEPTIDE2446{L.[dP].[meL].A.[Mono38].F.[dP].[meL].A.[Et_Gly]}$PEPTIDE2446,PEPTIDE2446,1:R1-10:R2$$$","HELM_URL":"PEPTIDE2446{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/Mono38/\">[Mono38]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/Et_Gly/\">[Et_Gly]</a>}$PEPTIDE2446,PEPTIDE2446,1:R1-10:R2$$$","HallKierAlpha":"-6.12","HeavyAtomCount":"78","HeavyAtomMolWt":"1000.686","ID":"2446","Ipc":"2.85e+62","Kappa1":"13.1240366","Kappa2":"29.19666704","Kappa3":"16.94446753","LabuteASA":"588.1869149","MDCK":"-6.4","MaxAbsEStateIndex":"17.17968199","MaxAbsPartialCharge":"0.381428301","MaxEStateIndex":"17.17968199","MaxPartialCharge":"0.245675462","MinAbsEStateIndex":"2.035129987","MinAbsPartialCharge":"0.245675462","MinEStateIndex":"-7.537569321","MinPartialCharge":"-0.381428301","MolLogP":"2.0997","MolMR":"292.5448","MolWt":"1091.406","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"4","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"4","NumSaturatedRings":"4","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"B_09","PAMPA":"-6.85","PC1":"-1.533363362","PC2":"-0.453501773","PEOE_VSA1":"55.37557475","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"107.0512827","PEOE_VSA8":"148.5292941","PEOE_VSA9":"41.77964905","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"93.8","R_RRCK":"","RingCount":"5","SMILES":"CCN1CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(CC2CCOCC2)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C1=O","SMR_VSA1":"176.2148389","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"173.5394178","SMR_VSA6":"66.05078239","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', 'dP', 'meL', 'A', 'Mono38', 'F', 'dP', 'meL', 'A', 'Et_Gly']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.1616, -0.2068000000000003, 0.5436999999999996, 1.0159999999999998, 0.2794999999999998, 1.1616, -0.2068000000000003, 0.1369999999999998]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 29.540000000000003, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"202.6651778","SlogP_VSA3":"59.0551597","SlogP_VSA4":"23.57583074","SlogP_VSA5":"242.4720405","SlogP_VSA6":"30.21209354","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2020_Furukawa","Structurally_Unique_ID":"2446","TPSA":"247.49","T_PAMPA":"","VSA_EState1":"811.5704652","VSA_EState10":"0.0","VSA_EState2":"150.7637096","VSA_EState3":"-11.82943442","VSA_EState4":"-3.031757806","VSA_EState5":"-74.45071449","VSA_EState6":"-69.68166337","VSA_EState7":"-64.18483633","VSA_EState8":"-117.7391017","VSA_EState9":"0.0","Version":"1.0","Year":"2020","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","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":"10","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":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.250056142"},"row_index":30,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"183.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"179.0","HELM":"PEPTIDE5803{[ac-].P.[meL].T.[meL].L.[meL].A.[dL].[dP]}$PEPTIDE5803,PEPTIDE5803,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5803{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5803,PEPTIDE5803,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5803","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"-6.3","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.3.1.3.1.2","PAMPA":"-6.97","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.97","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"101.88","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'L', 'meL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5803","TPSA":"244.25","T_PAMPA":"2.0","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":31,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"155.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"154.0","HELM":"PEPTIDE5836{[ac-].P.[meL].T.[Me_dL].[meL].L.[meA].[dL].[dP]}$PEPTIDE5836,PEPTIDE5836,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5836{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5836,PEPTIDE5836,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5836","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"-4.58","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.4.3.1.3.2","PAMPA":"-5.06","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"48.88","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5836","TPSA":"235.46","T_PAMPA":"76.25","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":32,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.76e-16","BCUT2D_CHGLO":"-2.738521589","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.884997934","BCUT2D_MRHI":"-1.21e-16","BCUT2D_MRLOW":"-1.136337914","BCUT2D_MWHI":"2.4e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.184121476","BertzCT":"5755.362918","CHCl3_3DPSA":"160.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.479159017","Chi4v":"4.479159017","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.328767123","FpDensityMorgan3":"1.890410959","FractionCSP3":"0.811320755","H2O_3DPSA":"161.0","HELM":"PEPTIDE6187{[ac-].[dP].[Me_dL].T.[Me_dL].[meL].[meL].A.[dL].P}$PEPTIDE6187,PEPTIDE6187,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6187{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6187,PEPTIDE6187,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6187","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"-5.12","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.4.3.3.1.2","PAMPA":"-5.01","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"44.16","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'meL', 'meL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6187","TPSA":"235.46","T_PAMPA":"79.14","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":33,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"198.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"202.0","HELM":"PEPTIDE6423{[ac-].[dP].[meL].T.[dL].[dL].L.A.L.[dP]}$PEPTIDE6423,PEPTIDE6423,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6423{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6423,PEPTIDE6423,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6423","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"-6.3","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_4.2.2.1.1.1","PAMPA":"-7.21","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.21","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"93.55","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'dL', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6423","TPSA":"261.83","T_PAMPA":"0.95","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":34,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"192.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"192.0","HELM":"PEPTIDE6496{[ac-].P.[Me_dL].T.[dL].L.[dL].[Me_dA].L.P}$PEPTIDE6496,PEPTIDE6496,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6496{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6496,PEPTIDE6496,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6496","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"-4.86","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.2.1.2.4.1","PAMPA":"-5.06","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"36.32","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[7101]","Same_Peptides_Permeability":"[['-5.34']]","Same_Peptides_Source":"['2021_Kelly']","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6496","TPSA":"253.04","T_PAMPA":"74.64","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":35,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.724859375","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.895905973","BCUT2D_MRHI":"-1.89e-16","BCUT2D_MRLOW":"-1.136014557","BCUT2D_MWHI":"3.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.018031639","BertzCT":"5531.252351","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"185.0","HELM":"PEPTIDE6505{[ac-].P.[Me_dL].T.[dL].[meL].[dL].[dA].L.P}$PEPTIDE6505,PEPTIDE6505,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6505{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6505,PEPTIDE6505,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6505","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"-6.05","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.2.3.2.2.1","PAMPA":"-5.93","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"78.42","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'meL', 'dL', 'dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6505","TPSA":"253.04","T_PAMPA":"16.84","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":36,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"164.0","HELM":"PEPTIDE6571{[ac-].P.[Me_dL].T.[dL].[meL].[dL].[Me_dA].L.[dP]}$PEPTIDE6571,PEPTIDE6571,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6571{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6571,PEPTIDE6571,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6571","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"-4.97","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.2.3.2.4.1","PAMPA":"-5.1","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"48.46","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'meL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6571","TPSA":"244.25","T_PAMPA":"71.01","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":37,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6584,PEPTIDE6584,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6584","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"-5.32","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_6.3.1.4.4.1","PAMPA":"-5.33","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.33","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.09","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6584","TPSA":"235.46","T_PAMPA":"51.81","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":38,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"213.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"213.0","HELM":"PEPTIDE6666{[ac-].[dP].[Me_dL].T.[dL].[dL].L.A.L.[dP]}$PEPTIDE6666,PEPTIDE6666,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6666{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6666,PEPTIDE6666,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6666","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"-6.4","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_8.2.2.1.1.1","PAMPA":"-7.82","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"109.5","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'dL', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6666","TPSA":"261.83","T_PAMPA":"0.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":39,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
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href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Et_Gly/\">[Et_Gly]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8114,PEPTIDE8114,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"68","HeavyAtomMolWt":"898.636","ID":"8114","Ipc":"7.580000000000001e+52","Kappa1":"11.53807071","Kappa2":"27.89672506","Kappa3":"16.92470519","LabuteASA":"521.4002564","MDCK":"-5.344861565","MaxAbsEStateIndex":"16.59130016","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.59130016","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.603142061","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.177413599","MinPartialCharge":"-0.464431283","MolLogP":"1.1441","MolMR":"258.3478","MolWt":"980.284","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"386","Original_Name_in_Source_Literature":"LA02","PAMPA":"-5.309384159","PC1":"-1.182559591","PC2":"-3.80099833","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"47.96324482","PEOE_VSA7":"83.32699093","PEOE_VSA8":"128.7254631","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-5.309384159","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"17.08596595","R_RRCK":"","RingCount":"2","SMILES":"CCOC(=O)[C@@H]1CSCC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(CC)CC(=O)N[C@@H](CC)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"163.8780119","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"17.68187306","SMR_VSA5":"161.7515024","SMR_VSA6":"58.38695877","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', 'meA', 'L', 'dP', 'Et_Gly', 'Abu', 'meA', 'L', 'Mono115']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 0.1369999999999998, 0.1833, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.16357","SlogP_VSA3":"52.68223479","SlogP_VSA4":"17.68187306","SlogP_VSA5":"219.1567715","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8114","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"705.5810317","VSA_EState10":"-2.705179126","VSA_EState2":"147.0138785","VSA_EState3":"-11.32096058","VSA_EState4":"-12.60709398","VSA_EState5":"-64.76634508","VSA_EState6":"-55.62122052","VSA_EState7":"-38.49704338","VSA_EState8":"-105.8270676","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_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":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.225535114"},"row_index":40,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.56e-16","BCUT2D_CHGLO":"-2.699495056","BCUT2D_LOGPHI":"-2.2e-16","BCUT2D_LOGPLOW":"-2.859829073","BCUT2D_MRHI":"-1.01e-16","BCUT2D_MRLOW":"-1.134723966","BCUT2D_MWHI":"6.8e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"4.918527622","BertzCT":"5232.245531","CHCl3_3DPSA":"","Caco2":"","Chi0":"124.3838687","Chi0n":"115.9239018","Chi0v":"33.74039843","Chi1":"64.73001546","Chi1n":"57.53954876","Chi1v":"17.06719096","Chi2n":"10.79267008","Chi2v":"11.40504251","Chi3n":"6.376798617","Chi3v":"6.948892354","Chi4n":"3.685614133","Chi4v":"4.140893938","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"360.827869","EState_VSA10":"27.49733817","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.43995608","ExactMolWt":"993.5932755","FpDensityMorgan1":"0.739130435","FpDensityMorgan2":"1.289855072","FpDensityMorgan3":"1.826086957","FractionCSP3":"0.791666667","H2O_3DPSA":"","HELM":"PEPTIDE8116{L.[meA].L.[dP].[Pr_Gly].[Abu].[meA].L.[Mono115]}$PEPTIDE8116,PEPTIDE8116,1:R1-9:R2$$$","HELM_URL":"PEPTIDE8116{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Pr_Gly/\">[Pr_Gly]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8116,PEPTIDE8116,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"69","HeavyAtomMolWt":"910.647","ID":"8116","Ipc":"2.71e+54","Kappa1":"11.61642499","Kappa2":"28.64976585","Kappa3":"17.75346717","LabuteASA":"530.5751395","MDCK":"-5.402304814","MaxAbsEStateIndex":"16.69759646","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.69759646","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.667236448","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.239294317","MinPartialCharge":"-0.464431283","MolLogP":"1.5342","MolMR":"262.9648","MolWt":"994.311","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"392","Original_Name_in_Source_Literature":"LA04","PAMPA":"-5.400722167","PC1":"-1.376875871","PC2":"-3.726491305","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"54.81513694","PEOE_VSA7":"82.84802372","PEOE_VSA8":"131.4669802","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-5.400722167","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"8.186482704","R_RRCK":"","RingCount":"2","SMILES":"CCCN1CC(=O)N[C@@H](CC)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)OCC)CSCC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C1=O","SMR_VSA1":"166.619529","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"17.68187306","SMR_VSA5":"168.1244273","SMR_VSA6":"58.38695877","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', 'meA', 'L', 'dP', 'Pr_Gly', 'Abu', 'meA', 'L', 'Mono115']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 0.5271000000000001, 0.1833, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.16357","SlogP_VSA3":"52.68223479","SlogP_VSA4":"17.68187306","SlogP_VSA5":"228.2712135","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8116","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"724.557125","VSA_EState10":"-2.718541314","VSA_EState2":"147.5807783","VSA_EState3":"-11.46215758","VSA_EState4":"-12.6462727","VSA_EState5":"-65.35906862","VSA_EState6":"-56.06069661","VSA_EState7":"-44.81364668","VSA_EState8":"-106.5775198","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.215671888"},"row_index":41,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.52e-16","BCUT2D_CHGLO":"-2.702288544","BCUT2D_LOGPHI":"-2.49e-16","BCUT2D_LOGPLOW":"-2.86182876","BCUT2D_MRHI":"-1.32e-16","BCUT2D_MRLOW":"-1.134730352","BCUT2D_MWHI":"6.9e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"4.980149404","BertzCT":"5348.822517","CHCl3_3DPSA":"","Caco2":"","Chi0":"126.8838687","Chi0n":"118.4239018","Chi0v":"34.24039843","Chi1":"65.98001546","Chi1n":"58.78954876","Chi1v":"17.31719096","Chi2n":"10.91767008","Chi2v":"11.53004251","Chi3n":"6.439298617","Chi3v":"7.011392354","Chi4n":"3.744814983","Chi4v":"4.200094788","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"367.2007939","EState_VSA10":"26.16766313","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"90.51114823","ExactMolWt":"1007.608926","FpDensityMorgan1":"0.728571429","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.795918367","H2O_3DPSA":"","HELM":"PEPTIDE8119{L.[meA].[Nva].[dP].[Pr_Gly].L.[meA].L.[Mono115]}$PEPTIDE8119,PEPTIDE8119,1:R1-9:R2$$$","HELM_URL":"PEPTIDE8119{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/Nva/\">[Nva]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Pr_Gly/\">[Pr_Gly]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8119,PEPTIDE8119,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"70","HeavyAtomMolWt":"922.658","ID":"8119","Ipc":"5.54e+55","Kappa1":"11.69618179","Kappa2":"29.4073954","Kappa3":"18.02512865","LabuteASA":"539.7500226","MDCK":"-5.073657553","MaxAbsEStateIndex":"16.60219548","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.60219548","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.650746175","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.301494171","MinPartialCharge":"-0.464431283","MolLogP":"1.9243","MolMR":"267.5818","MolWt":"1008.338","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"398","Original_Name_in_Source_Literature":"LA07","PAMPA":"-5.516110227","PC1":"-1.626075516","PC2":"-3.656180977","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"61.18806184","PEOE_VSA7":"82.84802372","PEOE_VSA8":"134.2084973","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-5.516110227","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"6.596790813","R_RRCK":"","RingCount":"2","SMILES":"CCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)CSC[C@@H](C(=O)OCC)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)CN(CCC)C(=O)[C@H]2CCCN2C1=O","SMR_VSA1":"169.3610462","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"17.68187306","SMR_VSA5":"174.4973522","SMR_VSA6":"58.38695877","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', 'meA', 'Nva', 'dP', 'Pr_Gly', 'L', 'meA', 'L', 'Mono115']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.5733999999999999, 0.2794999999999998, 0.5271000000000001, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.16357","SlogP_VSA3":"52.68223479","SlogP_VSA4":"17.68187306","SlogP_VSA5":"237.3856556","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8119","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"743.5483121","VSA_EState10":"-2.736337161","VSA_EState2":"148.2196403","VSA_EState3":"-11.64593532","VSA_EState4":"-12.69407794","VSA_EState5":"-65.9573137","VSA_EState6":"-56.56611025","VSA_EState7":"-51.29624766","VSA_EState8":"-107.1219303","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.205194763"},"row_index":42,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
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href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/Nva/\">[Nva]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Et_Gly/\">[Et_Gly]</a>.<a href=\"/monomers/Cha/\">[Cha]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8121,PEPTIDE8121,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"72","HeavyAtomMolWt":"946.68","ID":"8121","Ipc":"3.79e+57","Kappa1":"12.01204305","Kappa2":"29.67401721","Kappa3":"17.62472433","LabuteASA":"554.2840167","MDCK":"-5.289036881","MaxAbsEStateIndex":"16.88668706","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.88668706","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.631748746","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.481404633","MinPartialCharge":"-0.464431283","MolLogP":"2.4585","MolMR":"274.7018","MolWt":"1034.376","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"2","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"2","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"LA09","PAMPA":"-6.927245587","PC1":"-2.511033082","PC2":"-3.359034165","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"72.49700999","PEOE_VSA7":"83.32699093","PEOE_VSA8":"136.9500144","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-6.927245587","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"7.54052755","R_RRCK":"","RingCount":"3","SMILES":"CCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)CSC[C@@H](C(=O)OCC)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC2CCCCC2)NC(=O)CN(CC)C(=O)[C@H]2CCCN2C1=O","SMR_VSA1":"172.1025633","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"17.68187306","SMR_VSA5":"186.2852676","SMR_VSA6":"58.38695877","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', 'meA', 'Nva', 'dP', 'Et_Gly', 'Cha', 'meA', 'L', 'Mono115']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.5733999999999999, 0.2794999999999998, 0.1369999999999998, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 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href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Et_Gly/\">[Et_Gly]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8126,PEPTIDE8126,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"68","HeavyAtomMolWt":"898.636","ID":"8126","Ipc":"1.8700000000000001e+52","Kappa1":"11.53807071","Kappa2":"27.89672506","Kappa3":"16.92470519","LabuteASA":"521.4002564","MDCK":"-5.752026734","MaxAbsEStateIndex":"16.52731584","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.52731584","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.582751377","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.189338254","MinPartialCharge":"-0.464431283","MolLogP":"1.1441","MolMR":"258.3478","MolWt":"980.284","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"386","Original_Name_in_Source_Literature":"LB02","PAMPA":"-5.983385086","PC1":"-1.145352202","PC2":"-3.79079613","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"47.96324482","PEOE_VSA7":"83.32699093","PEOE_VSA8":"128.7254631","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-5.983385086","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"51.10052477","R_RRCK":"","RingCount":"2","SMILES":"CCOC(=O)[C@@H]1CSCC(=O)N[C@@H](CC(C)C)C(=O)N(CC)CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"163.8780119","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"17.68187306","SMR_VSA5":"161.7515024","SMR_VSA6":"58.38695877","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', 'Et_Gly', 'L', 'dP', 'meA', 'Abu', 'meA', 'L', 'Mono115']","Sequence_LogP":"[0.8193999999999995, 0.1369999999999998, 0.8193999999999995, 0.2794999999999998, 0.1353999999999999, 0.1833, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.16357","SlogP_VSA3":"52.68223479","SlogP_VSA4":"17.68187306","SlogP_VSA5":"219.1567715","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8126","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"705.494577","VSA_EState10":"-2.708660945","VSA_EState2":"147.0214432","VSA_EState3":"-11.32538854","VSA_EState4":"-12.61262618","VSA_EState5":"-64.74122811","VSA_EState6":"-55.48972468","VSA_EState7":"-38.46302933","VSA_EState8":"-105.9253625","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_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":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.225535114"},"row_index":44,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
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href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Pr_Gly/\">[Pr_Gly]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8128,PEPTIDE8128,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"69","HeavyAtomMolWt":"910.647","ID":"8128","Ipc":"1.83e+54","Kappa1":"11.61642499","Kappa2":"28.64976585","Kappa3":"17.75346717","LabuteASA":"530.5751395","MDCK":"-5.585026652","MaxAbsEStateIndex":"16.61440262","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.61440262","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.619631542","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.2166169","MinPartialCharge":"-0.464431283","MolLogP":"1.5342","MolMR":"262.9648","MolWt":"994.311","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"392","Original_Name_in_Source_Literature":"LB04","PAMPA":"-5.793469425","PC1":"-1.322352045","PC2":"-3.723049139","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"54.81513694","PEOE_VSA7":"82.84802372","PEOE_VSA8":"131.4669802","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-5.793469425","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"35.8064103","R_RRCK":"","RingCount":"2","SMILES":"CCCN1CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)OCC)CSCC(=O)N[C@@H](CC(C)C)C1=O","SMR_VSA1":"166.619529","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"17.68187306","SMR_VSA5":"168.1244273","SMR_VSA6":"58.38695877","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', 'Pr_Gly', 'L', 'dP', 'meA', 'Abu', 'meA', 'L', 'Mono115']","Sequence_LogP":"[0.8193999999999995, 0.5271000000000001, 0.8193999999999995, 0.2794999999999998, 0.1353999999999999, 0.1833, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.16357","SlogP_VSA3":"52.68223479","SlogP_VSA4":"17.68187306","SlogP_VSA5":"228.2712135","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8128","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"724.556802","VSA_EState10":"-2.749673342","VSA_EState2":"147.6173443","VSA_EState3":"-11.48656418","VSA_EState4":"-12.72596315","VSA_EState5":"-65.38868818","VSA_EState6":"-55.88258644","VSA_EState7":"-44.78076856","VSA_EState8":"-106.6599025","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.215671888"},"row_index":45,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
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href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Pr_Gly/\">[Pr_Gly]</a>.<a href=\"/monomers/Nva/\">[Nva]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8131,PEPTIDE8131,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"70","HeavyAtomMolWt":"922.658","ID":"8131","Ipc":"2.72e+55","Kappa1":"11.69618179","Kappa2":"29.4073954","Kappa3":"18.02512865","LabuteASA":"539.7500226","MDCK":"-5.501689446","MaxAbsEStateIndex":"16.60994714","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.60994714","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.603141268","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.309830125","MinPartialCharge":"-0.464431283","MolLogP":"1.9243","MolMR":"267.5818","MolWt":"1008.338","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"398","Original_Name_in_Source_Literature":"LB07","PAMPA":"-5.509833662","PC1":"-1.621390305","PC2":"-3.631163377","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"61.18806184","PEOE_VSA7":"82.84802372","PEOE_VSA8":"134.2084973","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-5.509833662","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"35.55117107","R_RRCK":"","RingCount":"2","SMILES":"CCC[C@@H]1NC(=O)CN(CCC)C(=O)[C@H](CC(C)C)NC(=O)CSC[C@@H](C(=O)OCC)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H]2CCCN2C1=O","SMR_VSA1":"169.3610462","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"17.68187306","SMR_VSA5":"174.4973522","SMR_VSA6":"58.38695877","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', 'Pr_Gly', 'Nva', 'dP', 'meA', 'L', 'meA', 'L', 'Mono115']","Sequence_LogP":"[0.8193999999999995, 0.5271000000000001, 0.5733999999999999, 0.2794999999999998, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.16357","SlogP_VSA3":"52.68223479","SlogP_VSA4":"17.68187306","SlogP_VSA5":"237.3856556","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8131","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"743.5436657","VSA_EState10":"-2.767469189","VSA_EState2":"148.2562063","VSA_EState3":"-11.67034192","VSA_EState4":"-12.77376839","VSA_EState5":"-66.00225764","VSA_EState6":"-56.58171898","VSA_EState7":"-51.15484657","VSA_EState8":"-107.0994693","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.205194763"},"row_index":46,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
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href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Et_Gly/\">[Et_Gly]</a>.<a href=\"/monomers/Nva/\">[Nva]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/Cha/\">[Cha]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8133,PEPTIDE8133,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"72","HeavyAtomMolWt":"946.68","ID":"8133","Ipc":"3.56e+57","Kappa1":"12.01204305","Kappa2":"29.67401721","Kappa3":"17.62472433","LabuteASA":"554.2840167","MDCK":"-5.355561411","MaxAbsEStateIndex":"16.94345626","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.94345626","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.611358062","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.538065546","MinPartialCharge":"-0.464431283","MolLogP":"2.4585","MolMR":"274.7018","MolWt":"1034.376","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"2","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"2","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"LB09","PAMPA":"-5.965680948","PC1":"-2.549150833","PC2":"-3.378622452","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"72.49700999","PEOE_VSA7":"83.32699093","PEOE_VSA8":"136.9500144","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-5.965680948","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"6.388902992","R_RRCK":"","RingCount":"3","SMILES":"CCC[C@@H]1NC(=O)CN(CC)C(=O)[C@H](CC(C)C)NC(=O)CSC[C@@H](C(=O)OCC)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C)N(C)C(=O)[C@H]2CCCN2C1=O","SMR_VSA1":"172.1025633","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"17.68187306","SMR_VSA5":"186.2852676","SMR_VSA6":"58.38695877","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', 'Et_Gly', 'Nva', 'dP', 'meA', 'Cha', 'meA', 'L', 'Mono115']","Sequence_LogP":"[0.8193999999999995, 0.1369999999999998, 0.5733999999999999, 0.2794999999999998, 0.1353999999999999, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 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href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_Abu/\">[Me_Abu]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8138,PEPTIDE8138,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"69","HeavyAtomMolWt":"910.647","ID":"8138","Ipc":"2.5200000000000004e+52","Kappa1":"11.61642499","Kappa2":"28.03728186","Kappa3":"16.86259637","LabuteASA":"530.5751395","MDCK":"-5.129011186","MaxAbsEStateIndex":"16.69759646","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.69759646","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.667236448","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.239294317","MinPartialCharge":"-0.464431283","MolLogP":"1.5326","MolMR":"262.9428","MolWt":"994.311","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"392","Original_Name_in_Source_Literature":"LC02","PAMPA":"-5.303671307","PC1":"-1.584283068","PC2":"-3.813811528","PEOE_VSA1":"50.47566502","PEOE_VSA10":"54.16103222","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"54.81513694","PEOE_VSA7":"82.84802372","PEOE_VSA8":"133.316706","PEOE_VSA9":"27.34228625","PSA":"","Permeability":"-5.303671307","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"19.29612904","R_RRCK":"","RingCount":"2","SMILES":"CCOC(=O)[C@@H]1CSCC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](CC)C(=O)N[C@@H](CC)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"166.619529","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"17.68187306","SMR_VSA5":"174.1423198","SMR_VSA6":"52.3690663","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', 'meA', 'L', 'dP', 'Me_Abu', 'Abu', 'meA', 'L', 'Mono115']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 0.5255000000000001, 0.1833, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.16357","SlogP_VSA3":"52.68223479","SlogP_VSA4":"17.68187306","SlogP_VSA5":"228.2712135","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8138","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"725.7696338","VSA_EState10":"-2.725006154","VSA_EState2":"148.1206555","VSA_EState3":"-11.56162803","VSA_EState4":"-12.65649444","VSA_EState5":"-65.63077358","VSA_EState6":"-63.34301191","VSA_EState7":"-45.41762417","VSA_EState8":"-100.055751","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_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":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.228030589"},"row_index":48,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.54e-16","BCUT2D_CHGLO":"-2.700733131","BCUT2D_LOGPHI":"-2.22e-16","BCUT2D_LOGPLOW":"-2.86381381","BCUT2D_MRHI":"-8.6e-17","BCUT2D_MRLOW":"-1.134723959","BCUT2D_MWHI":"6.57e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"5.011644843","BertzCT":"5347.312742","CHCl3_3DPSA":"","Caco2":"","Chi0":"126.8838687","Chi0n":"118.4239018","Chi0v":"34.24039843","Chi1":"65.98001546","Chi1n":"58.78954876","Chi1v":"17.31719096","Chi2n":"11.04267008","Chi2v":"11.65504251","Chi3n":"6.608731353","Chi3v":"7.18082509","Chi4n":"3.798281351","Chi4v":"4.253561156","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"367.2007939","EState_VSA10":"27.53842169","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.14038967","ExactMolWt":"1007.608926","FpDensityMorgan1":"0.714285714","FpDensityMorgan2":"1.257142857","FpDensityMorgan3":"1.785714286","FractionCSP3":"0.795918367","H2O_3DPSA":"","HELM":"PEPTIDE8140{L.[meA].L.[dP].[Me_Nva].[Abu].[meA].L.[Mono115]}$PEPTIDE8140,PEPTIDE8140,1:R1-9:R2$$$","HELM_URL":"PEPTIDE8140{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_Nva/\">[Me_Nva]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8140,PEPTIDE8140,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"70","HeavyAtomMolWt":"922.658","ID":"8140","Ipc":"4.72e+55","Kappa1":"11.69618179","Kappa2":"28.78536337","Kappa3":"17.12812655","LabuteASA":"539.7500226","MDCK":"-5.185752404","MaxAbsEStateIndex":"16.78468323","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.78468323","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.71975381","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.311966191","MinPartialCharge":"-0.464431283","MolLogP":"1.9227","MolMR":"267.5598","MolWt":"1008.338","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"398","Original_Name_in_Source_Literature":"LC04","PAMPA":"-5.453495214","PC1":"-1.833164995","PC2":"-3.753309904","PEOE_VSA1":"50.47566502","PEOE_VSA10":"54.16103222","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"61.18806184","PEOE_VSA7":"82.84802372","PEOE_VSA8":"136.0582231","PEOE_VSA9":"27.34228625","PSA":"","Permeability":"-5.453495214","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"11.18593555","R_RRCK":"","RingCount":"2","SMILES":"CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)OCC)CSCC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N1C","SMR_VSA1":"169.3610462","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"17.68187306","SMR_VSA5":"180.5152447","SMR_VSA6":"52.3690663","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', 'meA', 'L', 'dP', 'Me_Nva', 'Abu', 'meA', 'L', 'Mono115']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 0.9156, 0.1833, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.16357","SlogP_VSA3":"52.68223479","SlogP_VSA4":"17.68187306","SlogP_VSA5":"237.3856556","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8140","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"744.9987075","VSA_EState10":"-2.73974787","VSA_EState2":"148.7187993","VSA_EState3":"-11.71465787","VSA_EState4":"-12.69597807","VSA_EState5":"-66.2177329","VSA_EState6":"-63.98706362","VSA_EState7":"-52.17860571","VSA_EState8":"-100.4337207","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_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":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.217232708"},"row_index":49,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
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href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/Nva/\">[Nva]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_Nva/\">[Me_Nva]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8143,PEPTIDE8143,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"71","HeavyAtomMolWt":"934.669","ID":"8143","Ipc":"1.93e+57","Kappa1":"11.77725337","Kappa2":"29.53801636","Kappa3":"17.94292137","LabuteASA":"548.9249057","MDCK":"-5.406713933","MaxAbsEStateIndex":"16.77247609","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.77247609","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.703263536","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.499601912","MinPartialCharge":"-0.464431283","MolLogP":"2.3128","MolMR":"272.1768","MolWt":"1022.365","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"404","Original_Name_in_Source_Literature":"LC07","PAMPA":"-5.676306179","PC1":"-2.199626415","PC2":"-3.64533909","PEOE_VSA1":"50.47566502","PEOE_VSA10":"54.16103222","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"67.56098674","PEOE_VSA7":"82.84802372","PEOE_VSA8":"138.7997402","PEOE_VSA9":"27.34228625","PSA":"","Permeability":"-5.676306179","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"4.463032803","R_RRCK":"","RingCount":"2","SMILES":"CCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)CSC[C@@H](C(=O)OCC)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC)N(C)C(=O)[C@H]2CCCN2C1=O","SMR_VSA1":"172.1025633","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"17.68187306","SMR_VSA5":"186.8881696","SMR_VSA6":"52.3690663","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', 'meA', 'Nva', 'dP', 'Me_Nva', 'L', 'meA', 'L', 'Mono115']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.5733999999999999, 0.2794999999999998, 0.9156, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.16357","SlogP_VSA3":"52.68223479","SlogP_VSA4":"17.68187306","SlogP_VSA5":"246.5000976","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8143","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"764.3169397","VSA_EState10":"-2.757543717","VSA_EState2":"149.3576612","VSA_EState3":"-11.89843561","VSA_EState4":"-12.74378331","VSA_EState5":"-66.89952217","VSA_EState6":"-64.63550332","VSA_EState7":"-58.84325396","VSA_EState8":"-100.8965588","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_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":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.206072247"},"row_index":50,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.83e-16","BCUT2D_CHGLO":"-2.823504179","BCUT2D_LOGPHI":"-2.44e-16","BCUT2D_LOGPLOW":"-2.869244547","BCUT2D_MRHI":"-1.08e-16","BCUT2D_MRLOW":"-1.173911043","BCUT2D_MWHI":"8.29e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.893640381","BertzCT":"5692.176659","CHCl3_3DPSA":"","Caco2":"","Chi0":"132.3838687","Chi0n":"123.9239018","Chi0v":"35.74039843","Chi1":"68.98001546","Chi1n":"61.78954876","Chi1v":"18.31719096","Chi2n":"11.66767008","Chi2v":"12.28004251","Chi3n":"7.108731353","Chi3v":"7.68082509","Chi4n":"4.110781351","Chi4v":"4.566061156","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"385.3616342","EState_VSA10":"28.90918025","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"93.25266534","ExactMolWt":"1047.640226","FpDensityMorgan1":"0.712328767","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.904109589","FractionCSP3":"0.807692308","H2O_3DPSA":"","HELM":"PEPTIDE8145{L.[meA].[Nva].[dP].[Me_Abu].[Cha].[meA].L.[Mono115]}$PEPTIDE8145,PEPTIDE8145,1:R1-9:R2$$$","HELM_URL":"PEPTIDE8145{<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/Nva/\">[Nva]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_Abu/\">[Me_Abu]</a>.<a href=\"/monomers/Cha/\">[Cha]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8145,PEPTIDE8145,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"73","HeavyAtomMolWt":"958.691","ID":"8145","Ipc":"3.7e+59","Kappa1":"12.09367649","Kappa2":"29.81504481","Kappa3":"17.57697137","LabuteASA":"563.4588998","MDCK":"-5.744727495","MaxAbsEStateIndex":"17.0833392","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"17.0833392","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.695843134","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.670079165","MinPartialCharge":"-0.464431283","MolLogP":"2.847","MolMR":"279.2968","MolWt":"1048.403","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"2","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"2","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"LC09","PAMPA":"-6.569578491","PC1":"-2.96052877","PC2":"-3.428597546","PEOE_VSA1":"50.47566502","PEOE_VSA10":"54.16103222","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"79.34890211","PEOE_VSA7":"82.84802372","PEOE_VSA8":"141.5412573","PEOE_VSA9":"27.34228625","PSA":"","Permeability":"-6.569578491","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"6.081904952","R_RRCK":"","RingCount":"3","SMILES":"CCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)CSC[C@@H](C(=O)OCC)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC)N(C)C(=O)[C@H]2CCCN2C1=O","SMR_VSA1":"174.8440804","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"17.68187306","SMR_VSA5":"198.676085","SMR_VSA6":"52.3690663","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', 'meA', 'Nva', 'dP', 'Me_Abu', 'Cha', 'meA', 'L', 'Mono115']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.5733999999999999, 0.2794999999999998, 0.5255000000000001, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.16357","SlogP_VSA3":"52.68223479","SlogP_VSA4":"17.68187306","SlogP_VSA5":"261.02953","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8145","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"789.2775553","VSA_EState10":"-2.774863294","VSA_EState2":"150.1656276","VSA_EState3":"-11.97238419","VSA_EState4":"-12.79663201","VSA_EState5":"-67.48424745","VSA_EState6":"-64.90757497","VSA_EState7":"-82.14620931","VSA_EState8":"-89.86127175","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_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":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.218576582"},"row_index":51,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
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href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8150,PEPTIDE8150,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"69","HeavyAtomMolWt":"910.647","ID":"8150","Ipc":"7.100000000000001e+52","Kappa1":"11.46107502","Kappa2":"29.28254115","Kappa3":"19.40333285","LabuteASA":"534.3909116","MDCK":"-5.903089987","MaxAbsEStateIndex":"16.64934353","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.64934353","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.60690291","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.380797549","MinPartialCharge":"-0.464431283","MolLogP":"1.6361","MolMR":"265.0088","MolWt":"996.327","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"394","Original_Name_in_Source_Literature":"SA02","PAMPA":"-5.834862161","PC1":"-2.184414367","PC2":"-3.646912781","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"61.66702906","PEOE_VSA7":"76.47509882","PEOE_VSA8":"134.6874645","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-5.834862161","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CCOC(=O)[C@@H]1CSCC(=O)N[C@H](CC)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N(CC(C)C)CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"169.3610462","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"23.57583074","SMR_VSA5":"162.7094369","SMR_VSA6":"58.86592598","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dAbu', 'meA', 'dL', 'Me_dA', 'iBu_Gly', 'dL', 'Me_dA', 'L', 'Mono115']","Sequence_LogP":"[0.1833, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.7731000000000001, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.6425372","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"225.5977402","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8150","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"739.3536807","VSA_EState10":"-2.659705393","VSA_EState2":"147.0466802","VSA_EState3":"-11.68194298","VSA_EState4":"-12.46897388","VSA_EState5":"-72.82637604","VSA_EState6":"-56.76161378","VSA_EState7":"-26.82313529","VSA_EState8":"-120.6786135","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_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":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.216153381"},"row_index":52,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
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href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8152,PEPTIDE8152,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"69","HeavyAtomMolWt":"910.647","ID":"8152","Ipc":"7.100000000000001e+52","Kappa1":"11.46107502","Kappa2":"29.28254115","Kappa3":"19.40333285","LabuteASA":"534.3909116","MDCK":"-5.044793462","MaxAbsEStateIndex":"16.64934353","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.64934353","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.60690291","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.380797549","MinPartialCharge":"-0.464431283","MolLogP":"1.6361","MolMR":"265.0088","MolWt":"996.327","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"394","Original_Name_in_Source_Literature":"SA04","PAMPA":"-5.105008098","PC1":"-2.184414367","PC2":"-3.646912781","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"61.66702906","PEOE_VSA7":"76.47509882","PEOE_VSA8":"134.6874645","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-5.105008098","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CCOC(=O)[C@@H]1CSCC(=O)N[C@H](CC)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N(CC(C)C)CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"169.3610462","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"23.57583074","SMR_VSA5":"162.7094369","SMR_VSA6":"58.86592598","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dAbu', 'meA', 'L', 'Me_dA', 'iBu_Gly', 'dL', 'Me_dA', 'L', 'Mono115']","Sequence_LogP":"[0.1833, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.7731000000000001, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.6425372","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"225.5977402","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8152","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"739.3536807","VSA_EState10":"-2.659705393","VSA_EState2":"147.0466802","VSA_EState3":"-11.68194298","VSA_EState4":"-12.46897388","VSA_EState5":"-72.82637604","VSA_EState6":"-56.76161378","VSA_EState7":"-26.82313529","VSA_EState8":"-120.6786135","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_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":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.216153381"},"row_index":53,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
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href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8156,PEPTIDE8156,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"69","HeavyAtomMolWt":"910.647","ID":"8156","Ipc":"7.100000000000001e+52","Kappa1":"11.46107502","Kappa2":"29.28254115","Kappa3":"19.40333285","LabuteASA":"534.3909116","MDCK":"-6.065501549","MaxAbsEStateIndex":"16.64934353","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.64934353","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.60690291","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.380797549","MinPartialCharge":"-0.464431283","MolLogP":"1.6361","MolMR":"265.0088","MolWt":"996.327","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"394","Original_Name_in_Source_Literature":"SA08","PAMPA":"-6.178525929","PC1":"-2.184414367","PC2":"-3.646912781","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"61.66702906","PEOE_VSA7":"76.47509882","PEOE_VSA8":"134.6874645","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-6.178525929","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CCOC(=O)[C@@H]1CSCC(=O)N[C@H](CC)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N(CC(C)C)CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"169.3610462","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"23.57583074","SMR_VSA5":"162.7094369","SMR_VSA6":"58.86592598","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dAbu', 'meA', 'L', 'Me_dA', 'iBu_Gly', 'L', 'Me_dA', 'L', 'Mono115']","Sequence_LogP":"[0.1833, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.7731000000000001, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.6425372","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"225.5977402","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8156","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"739.3536807","VSA_EState10":"-2.659705393","VSA_EState2":"147.0466802","VSA_EState3":"-11.68194298","VSA_EState4":"-12.46897388","VSA_EState5":"-72.82637604","VSA_EState6":"-56.76161378","VSA_EState7":"-26.82313529","VSA_EState8":"-120.6786135","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_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":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.216153381"},"row_index":54,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
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href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8160,PEPTIDE8160,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"69","HeavyAtomMolWt":"910.647","ID":"8160","Ipc":"7.100000000000001e+52","Kappa1":"11.46107502","Kappa2":"29.28254115","Kappa3":"19.40333285","LabuteASA":"534.3909116","MDCK":"-5.19314197","MaxAbsEStateIndex":"16.64934353","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.64934353","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.60690291","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.380797549","MinPartialCharge":"-0.464431283","MolLogP":"1.6361","MolMR":"265.0088","MolWt":"996.327","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"394","Original_Name_in_Source_Literature":"SA12","PAMPA":"-5.167474653","PC1":"-2.184414367","PC2":"-3.646912781","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"61.66702906","PEOE_VSA7":"76.47509882","PEOE_VSA8":"134.6874645","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-5.167474653","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CCOC(=O)[C@@H]1CSCC(=O)N[C@H](CC)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N(CC(C)C)CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"169.3610462","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"23.57583074","SMR_VSA5":"162.7094369","SMR_VSA6":"58.86592598","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dAbu', 'meA', 'L', 'Me_dA', 'iBu_Gly', 'dL', 'meA', 'L', 'Mono115']","Sequence_LogP":"[0.1833, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.7731000000000001, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.6425372","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"225.5977402","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8160","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"739.3536807","VSA_EState10":"-2.659705393","VSA_EState2":"147.0466802","VSA_EState3":"-11.68194298","VSA_EState4":"-12.46897388","VSA_EState5":"-72.82637604","VSA_EState6":"-56.76161378","VSA_EState7":"-26.82313529","VSA_EState8":"-120.6786135","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_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":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.216153381"},"row_index":55,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
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href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8168,PEPTIDE8168,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"69","HeavyAtomMolWt":"910.647","ID":"8168","Ipc":"7.100000000000001e+52","Kappa1":"11.46107502","Kappa2":"29.28254115","Kappa3":"19.40333285","LabuteASA":"534.3909116","MDCK":"-6.031517051","MaxAbsEStateIndex":"16.64934353","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.64934353","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.60690291","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.380797549","MinPartialCharge":"-0.464431283","MolLogP":"1.6361","MolMR":"265.0088","MolWt":"996.327","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"394","Original_Name_in_Source_Literature":"SA20","PAMPA":"-5.977700281","PC1":"-2.184414367","PC2":"-3.646912781","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"61.66702906","PEOE_VSA7":"76.47509882","PEOE_VSA8":"134.6874645","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-5.977700281","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CCOC(=O)[C@@H]1CSCC(=O)N[C@@H](CC)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N(CC(C)C)CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"169.3610462","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"23.57583074","SMR_VSA5":"162.7094369","SMR_VSA6":"58.86592598","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Abu', 'meA', 'L', 'Me_dA', 'iBu_Gly', 'dL', 'Me_dA', 'L', 'Mono115']","Sequence_LogP":"[0.1833, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.7731000000000001, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.6425372","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"225.5977402","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8168","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"739.3536807","VSA_EState10":"-2.659705393","VSA_EState2":"147.0466802","VSA_EState3":"-11.68194298","VSA_EState4":"-12.46897388","VSA_EState5":"-72.82637604","VSA_EState6":"-56.76161378","VSA_EState7":"-26.82313529","VSA_EState8":"-120.6786135","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_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":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.216153381"},"row_index":56,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.37e-16","BCUT2D_CHGLO":"-2.705411279","BCUT2D_LOGPHI":"-2.45e-16","BCUT2D_LOGPLOW":"-2.863268945","BCUT2D_MRHI":"-1.46e-16","BCUT2D_MRLOW":"-1.134715073","BCUT2D_MWHI":"5.82e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"5.001576274","BertzCT":"5331.312742","CHCl3_3DPSA":"","Caco2":"","Chi0":"126.8838687","Chi0n":"118.4239018","Chi0v":"34.24039843","Chi1":"65.98001546","Chi1n":"58.78954876","Chi1v":"17.31719096","Chi2n":"11.04267008","Chi2v":"11.65504251","Chi3n":"6.432700316","Chi3v":"7.004794053","Chi4n":"3.741515833","Chi4v":"4.196795637","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"367.2007939","EState_VSA10":"31.65069736","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1007.608926","FpDensityMorgan1":"0.714285714","FpDensityMorgan2":"1.242857143","FpDensityMorgan3":"1.771428571","FractionCSP3":"0.795918367","H2O_3DPSA":"","HELM":"PEPTIDE8184{[dAbu].[meA].L.[dP].[iBu_Gly].[dL].[Me_dA].L.[Mono115]}$PEPTIDE8184,PEPTIDE8184,1:R1-9:R2$$$","HELM_URL":"PEPTIDE8184{<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8184,PEPTIDE8184,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"70","HeavyAtomMolWt":"922.658","ID":"8184","Ipc":"1.37e+56","Kappa1":"11.69618179","Kappa2":"28.78536337","Kappa3":"18.02512865","LabuteASA":"539.7500226","MDCK":"-7.698970004","MaxAbsEStateIndex":"16.85489909","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.85489909","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.598612723","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.372001253","MinPartialCharge":"-0.464431283","MolLogP":"1.7802","MolMR":"267.5118","MolWt":"1008.338","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"398","Original_Name_in_Source_Literature":"SA36","PAMPA":"-6.929917083","PC1":"-1.827279437","PC2":"-3.730770019","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"61.66702906","PEOE_VSA7":"82.3690565","PEOE_VSA8":"134.2084973","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-6.929917083","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CCOC(=O)[C@@H]1CSCC(=O)N[C@H](CC)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(CC(C)C)CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"169.3610462","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"23.57583074","SMR_VSA5":"168.6033946","SMR_VSA6":"58.38695877","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dAbu', 'meA', 'L', 'dP', 'iBu_Gly', 'dL', 'Me_dA', 'L', 'Mono115']","Sequence_LogP":"[0.1833, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 0.7731000000000001, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.16357","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"231.4916979","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8184","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"744.550428","VSA_EState10":"-2.655408518","VSA_EState2":"148.1307068","VSA_EState3":"-11.60335459","VSA_EState4":"-12.46483523","VSA_EState5":"-72.4974491","VSA_EState6":"-56.50017271","VSA_EState7":"-39.25445775","VSA_EState8":"-113.955457","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.216733856"},"row_index":57,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.71e-16","BCUT2D_CHGLO":"-2.706317156","BCUT2D_LOGPHI":"-2.67e-16","BCUT2D_LOGPLOW":"-2.867232199","BCUT2D_MRHI":"-1.07e-16","BCUT2D_MRLOW":"-1.134743889","BCUT2D_MWHI":"5.9e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"7.332293577","BertzCT":"5205.446395","CHCl3_3DPSA":"","Caco2":"","Chi0":"126.3838687","Chi0n":"117.9239018","Chi0v":"33.74039843","Chi1":"65.48001546","Chi1n":"58.28954876","Chi1v":"16.81719096","Chi2n":"10.68086668","Chi2v":"11.29323912","Chi3n":"6.084093519","Chi3v":"6.656187256","Chi4n":"3.382420044","Chi4v":"3.837699849","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.7858035","EState_VSA10":"28.90918025","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"995.6089255","FpDensityMorgan1":"0.652173913","FpDensityMorgan2":"1.130434783","FpDensityMorgan3":"1.608695652","FractionCSP3":"0.791666667","H2O_3DPSA":"","HELM":"PEPTIDE8341{[dAbu].[iBu_Gly].[dL].[Me_dA].[meA].[dL].[Me_dA].L.[Mono115]}$PEPTIDE8341,PEPTIDE8341,1:R1-9:R2$$$","HELM_URL":"PEPTIDE8341{<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8341,PEPTIDE8341,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"69","HeavyAtomMolWt":"910.647","ID":"8341","Ipc":"1.05e+54","Kappa1":"11.46107502","Kappa2":"29.28254115","Kappa3":"19.40333285","LabuteASA":"534.3909116","MDCK":"-6.321123049","MaxAbsEStateIndex":"16.55068731","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.55068731","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.702104824","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.320361072","MinPartialCharge":"-0.464431283","MolLogP":"1.6361","MolMR":"265.0088","MolWt":"996.327","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"394","Original_Name_in_Source_Literature":"B1-3D","PAMPA":"-5.822198568","PC1":"-2.146712257","PC2":"-3.68955601","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"61.66702906","PEOE_VSA7":"76.47509882","PEOE_VSA8":"134.6874645","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-5.822198568","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"61.8","R_RRCK":"","RingCount":"1","SMILES":"CCOC(=O)[C@@H]1CSCC(=O)N[C@H](CC)C(=O)N(CC(C)C)CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"169.3610462","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"23.57583074","SMR_VSA5":"162.7094369","SMR_VSA6":"58.86592598","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dAbu', 'iBu_Gly', 'dL', 'Me_dA', 'meA', 'dL', 'Me_dA', 'L', 'Mono115']","Sequence_LogP":"[0.1833, 0.7731000000000001, 0.8193999999999995, 0.1353999999999999, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.6425372","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"225.5977402","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8341","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"738.9797045","VSA_EState10":"-2.718487629","VSA_EState2":"147.1122475","VSA_EState3":"-11.72632821","VSA_EState4":"-12.62282257","VSA_EState5":"-72.60449868","VSA_EState6":"-56.85211482","VSA_EState7":"-26.89943441","VSA_EState8":"-120.1682657","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_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":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.216153381"},"row_index":58,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.71e-16","BCUT2D_CHGLO":"-2.706317156","BCUT2D_LOGPHI":"-2.67e-16","BCUT2D_LOGPLOW":"-2.867232199","BCUT2D_MRHI":"-1.07e-16","BCUT2D_MRLOW":"-1.134743889","BCUT2D_MWHI":"5.9e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"7.332293577","BertzCT":"5205.446395","CHCl3_3DPSA":"","Caco2":"","Chi0":"126.3838687","Chi0n":"117.9239018","Chi0v":"33.74039843","Chi1":"65.48001546","Chi1n":"58.28954876","Chi1v":"16.81719096","Chi2n":"10.68086668","Chi2v":"11.29323912","Chi3n":"6.084093519","Chi3v":"6.656187256","Chi4n":"3.382420044","Chi4v":"3.837699849","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.7858035","EState_VSA10":"28.90918025","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"995.6089255","FpDensityMorgan1":"0.652173913","FpDensityMorgan2":"1.130434783","FpDensityMorgan3":"1.608695652","FractionCSP3":"0.791666667","H2O_3DPSA":"","HELM":"PEPTIDE8342{[dAbu].[iBu_Gly].L.[Me_dA].[meA].[dL].[Me_dA].L.[Mono115]}$PEPTIDE8342,PEPTIDE8342,1:R1-9:R2$$$","HELM_URL":"PEPTIDE8342{<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8342,PEPTIDE8342,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"69","HeavyAtomMolWt":"910.647","ID":"8342","Ipc":"1.05e+54","Kappa1":"11.46107502","Kappa2":"29.28254115","Kappa3":"19.40333285","LabuteASA":"534.3909116","MDCK":"-5.897174993","MaxAbsEStateIndex":"16.55068731","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.55068731","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.702104824","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.320361072","MinPartialCharge":"-0.464431283","MolLogP":"1.6361","MolMR":"265.0088","MolWt":"996.327","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"394","Original_Name_in_Source_Literature":"B1","PAMPA":"-4.994304357","PC1":"-2.146712257","PC2":"-3.68955601","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"61.66702906","PEOE_VSA7":"76.47509882","PEOE_VSA8":"134.6874645","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-4.994304357","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.4","R_RRCK":"","RingCount":"1","SMILES":"CCOC(=O)[C@@H]1CSCC(=O)N[C@H](CC)C(=O)N(CC(C)C)CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"169.3610462","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"23.57583074","SMR_VSA5":"162.7094369","SMR_VSA6":"58.86592598","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dAbu', 'iBu_Gly', 'L', 'Me_dA', 'meA', 'dL', 'Me_dA', 'L', 'Mono115']","Sequence_LogP":"[0.1833, 0.7731000000000001, 0.8193999999999995, 0.1353999999999999, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.6425372","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"225.5977402","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8342","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"738.9797045","VSA_EState10":"-2.718487629","VSA_EState2":"147.1122475","VSA_EState3":"-11.72632821","VSA_EState4":"-12.62282257","VSA_EState5":"-72.60449868","VSA_EState6":"-56.85211482","VSA_EState7":"-26.89943441","VSA_EState8":"-120.1682657","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_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":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.216153381"},"row_index":59,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
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href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8343,PEPTIDE8343,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"69","HeavyAtomMolWt":"910.647","ID":"8343","Ipc":"1.05e+54","Kappa1":"11.46107502","Kappa2":"29.28254115","Kappa3":"19.40333285","LabuteASA":"534.3909116","MDCK":"-6.405217659","MaxAbsEStateIndex":"16.55068731","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.55068731","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.702104824","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.320361072","MinPartialCharge":"-0.464431283","MolLogP":"1.6361","MolMR":"265.0088","MolWt":"996.327","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"394","Original_Name_in_Source_Literature":"B1-6L","PAMPA":"-6.131652551","PC1":"-2.146712257","PC2":"-3.68955601","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"61.66702906","PEOE_VSA7":"76.47509882","PEOE_VSA8":"134.6874645","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-6.131652551","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"78.5","R_RRCK":"","RingCount":"1","SMILES":"CCOC(=O)[C@@H]1CSCC(=O)N[C@H](CC)C(=O)N(CC(C)C)CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"169.3610462","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"23.57583074","SMR_VSA5":"162.7094369","SMR_VSA6":"58.86592598","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dAbu', 'iBu_Gly', 'L', 'Me_dA', 'meA', 'L', 'Me_dA', 'L', 'Mono115']","Sequence_LogP":"[0.1833, 0.7731000000000001, 0.8193999999999995, 0.1353999999999999, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.6425372","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"225.5977402","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8343","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"738.9797045","VSA_EState10":"-2.718487629","VSA_EState2":"147.1122475","VSA_EState3":"-11.72632821","VSA_EState4":"-12.62282257","VSA_EState5":"-72.60449868","VSA_EState6":"-56.85211482","VSA_EState7":"-26.89943441","VSA_EState8":"-120.1682657","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_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":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.216153381"},"row_index":60,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.71e-16","BCUT2D_CHGLO":"-2.706317156","BCUT2D_LOGPHI":"-2.67e-16","BCUT2D_LOGPLOW":"-2.867232199","BCUT2D_MRHI":"-1.07e-16","BCUT2D_MRLOW":"-1.134743889","BCUT2D_MWHI":"5.9e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"7.332293577","BertzCT":"5205.446395","CHCl3_3DPSA":"","Caco2":"","Chi0":"126.3838687","Chi0n":"117.9239018","Chi0v":"33.74039843","Chi1":"65.48001546","Chi1n":"58.28954876","Chi1v":"16.81719096","Chi2n":"10.68086668","Chi2v":"11.29323912","Chi3n":"6.084093519","Chi3v":"6.656187256","Chi4n":"3.382420044","Chi4v":"3.837699849","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.7858035","EState_VSA10":"28.90918025","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"995.6089255","FpDensityMorgan1":"0.652173913","FpDensityMorgan2":"1.130434783","FpDensityMorgan3":"1.608695652","FractionCSP3":"0.791666667","H2O_3DPSA":"","HELM":"PEPTIDE8344{[dAbu].[iBu_Gly].L.[Me_dA].[meA].[dL].[meA].L.[Mono115]}$PEPTIDE8344,PEPTIDE8344,1:R1-9:R2$$$","HELM_URL":"PEPTIDE8344{<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8344,PEPTIDE8344,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"69","HeavyAtomMolWt":"910.647","ID":"8344","Ipc":"1.05e+54","Kappa1":"11.46107502","Kappa2":"29.28254115","Kappa3":"19.40333285","LabuteASA":"534.3909116","MDCK":"-5.91790088","MaxAbsEStateIndex":"16.55068731","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.55068731","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.702104824","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.320361072","MinPartialCharge":"-0.464431283","MolLogP":"1.6361","MolMR":"265.0088","MolWt":"996.327","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"394","Original_Name_in_Source_Literature":"B1-7L","PAMPA":"-5.241517699","PC1":"-2.146712257","PC2":"-3.68955601","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"61.66702906","PEOE_VSA7":"76.47509882","PEOE_VSA8":"134.6874645","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-5.241517699","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.5","R_RRCK":"","RingCount":"1","SMILES":"CCOC(=O)[C@@H]1CSCC(=O)N[C@H](CC)C(=O)N(CC(C)C)CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"169.3610462","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"23.57583074","SMR_VSA5":"162.7094369","SMR_VSA6":"58.86592598","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dAbu', 'iBu_Gly', 'L', 'Me_dA', 'meA', 'dL', 'meA', 'L', 'Mono115']","Sequence_LogP":"[0.1833, 0.7731000000000001, 0.8193999999999995, 0.1353999999999999, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.6425372","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"225.5977402","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8344","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"738.9797045","VSA_EState10":"-2.718487629","VSA_EState2":"147.1122475","VSA_EState3":"-11.72632821","VSA_EState4":"-12.62282257","VSA_EState5":"-72.60449868","VSA_EState6":"-56.85211482","VSA_EState7":"-26.89943441","VSA_EState8":"-120.1682657","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_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":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.216153381"},"row_index":61,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.71e-16","BCUT2D_CHGLO":"-2.706317156","BCUT2D_LOGPHI":"-2.67e-16","BCUT2D_LOGPLOW":"-2.867232199","BCUT2D_MRHI":"-1.07e-16","BCUT2D_MRLOW":"-1.134743889","BCUT2D_MWHI":"5.9e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"7.332293577","BertzCT":"5205.446395","CHCl3_3DPSA":"","Caco2":"","Chi0":"126.3838687","Chi0n":"117.9239018","Chi0v":"33.74039843","Chi1":"65.48001546","Chi1n":"58.28954876","Chi1v":"16.81719096","Chi2n":"10.68086668","Chi2v":"11.29323912","Chi3n":"6.084093519","Chi3v":"6.656187256","Chi4n":"3.382420044","Chi4v":"3.837699849","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.7858035","EState_VSA10":"28.90918025","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"995.6089255","FpDensityMorgan1":"0.652173913","FpDensityMorgan2":"1.130434783","FpDensityMorgan3":"1.608695652","FractionCSP3":"0.791666667","H2O_3DPSA":"","HELM":"PEPTIDE8345{[Abu].[iBu_Gly].L.[Me_dA].[meA].[dL].[Me_dA].L.[Mono115]}$PEPTIDE8345,PEPTIDE8345,1:R1-9:R2$$$","HELM_URL":"PEPTIDE8345{<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8345,PEPTIDE8345,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"69","HeavyAtomMolWt":"910.647","ID":"8345","Ipc":"1.05e+54","Kappa1":"11.46107502","Kappa2":"29.28254115","Kappa3":"19.40333285","LabuteASA":"534.3909116","MDCK":"-7.534591416","MaxAbsEStateIndex":"16.55068731","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.55068731","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.702104824","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.320361072","MinPartialCharge":"-0.464431283","MolLogP":"1.6361","MolMR":"265.0088","MolWt":"996.327","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"394","Original_Name_in_Source_Literature":"B1-1L","PAMPA":"-6.342776851","PC1":"-2.146712257","PC2":"-3.68955601","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"61.66702906","PEOE_VSA7":"76.47509882","PEOE_VSA8":"134.6874645","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-6.342776851","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.3","R_RRCK":"","RingCount":"1","SMILES":"CCOC(=O)[C@@H]1CSCC(=O)N[C@@H](CC)C(=O)N(CC(C)C)CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"169.3610462","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"23.57583074","SMR_VSA5":"162.7094369","SMR_VSA6":"58.86592598","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Abu', 'iBu_Gly', 'L', 'Me_dA', 'meA', 'dL', 'Me_dA', 'L', 'Mono115']","Sequence_LogP":"[0.1833, 0.7731000000000001, 0.8193999999999995, 0.1353999999999999, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.6425372","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"225.5977402","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8345","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"738.9797045","VSA_EState10":"-2.718487629","VSA_EState2":"147.1122475","VSA_EState3":"-11.72632821","VSA_EState4":"-12.62282257","VSA_EState5":"-72.60449868","VSA_EState6":"-56.85211482","VSA_EState7":"-26.89943441","VSA_EState8":"-120.1682657","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_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":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.216153381"},"row_index":62,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.67e-16","BCUT2D_CHGLO":"-2.703774787","BCUT2D_LOGPHI":"-2.07e-16","BCUT2D_LOGPLOW":"-2.864300908","BCUT2D_MRHI":"-1.26e-16","BCUT2D_MRLOW":"-1.13471821","BCUT2D_MWHI":"5.22e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"4.979969734","BertzCT":"5331.312742","CHCl3_3DPSA":"","Caco2":"","Chi0":"126.8838687","Chi0n":"118.4239018","Chi0v":"34.24039843","Chi1":"65.98001546","Chi1n":"58.78954876","Chi1v":"17.31719096","Chi2n":"11.04267008","Chi2v":"11.65504251","Chi3n":"6.432700316","Chi3v":"7.004794053","Chi4n":"3.741515833","Chi4v":"4.196795637","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"367.2007939","EState_VSA10":"31.65069736","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1007.608926","FpDensityMorgan1":"0.714285714","FpDensityMorgan2":"1.257142857","FpDensityMorgan3":"1.785714286","FractionCSP3":"0.795918367","H2O_3DPSA":"","HELM":"PEPTIDE8346{[dAbu].[iBu_Gly].L.[dP].[meA].[dL].[Me_dA].L.[Mono115]}$PEPTIDE8346,PEPTIDE8346,1:R1-9:R2$$$","HELM_URL":"PEPTIDE8346{<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/iBu_Gly/\">[iBu_Gly]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Mono115/\">[Mono115]</a>}$PEPTIDE8346,PEPTIDE8346,1:R1-9:R2$$$","HallKierAlpha":"-4.95","HeavyAtomCount":"70","HeavyAtomMolWt":"922.658","ID":"8346","Ipc":"2.56e+55","Kappa1":"11.69618179","Kappa2":"28.78536337","Kappa3":"18.02512865","LabuteASA":"539.7500226","MDCK":"-7.562399937","MaxAbsEStateIndex":"16.68400334","MaxAbsPartialCharge":"0.464431283","MaxEStateIndex":"16.68400334","MaxPartialCharge":"0.32919613","MinAbsEStateIndex":"2.665102694","MinAbsPartialCharge":"0.32919613","MinEStateIndex":"-7.311564776","MinPartialCharge":"-0.464431283","MolLogP":"1.7802","MolMR":"267.5118","MolWt":"1008.338","Molecule_Shape":"Circle","Monomer_Length":"9","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"398","Original_Name_in_Source_Literature":"B1-4dP","PAMPA":"-6.672617437","PC1":"-1.779022793","PC2":"-3.750364618","PEOE_VSA1":"50.47566502","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"61.66702906","PEOE_VSA7":"82.3690565","PEOE_VSA8":"134.2084973","PEOE_VSA9":"35.20990449","PSA":"","Permeability":"-6.672617437","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"77.0","R_RRCK":"","RingCount":"2","SMILES":"CCOC(=O)[C@@H]1CSCC(=O)N[C@H](CC)C(=O)N(CC(C)C)CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"169.3610462","SMR_VSA10":"70.8958078","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"23.57583074","SMR_VSA5":"168.6033946","SMR_VSA6":"58.38695877","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dAbu', 'iBu_Gly', 'L', 'dP', 'meA', 'dL', 'Me_dA', 'L', 'Mono115']","Sequence_LogP":"[0.1833, 0.7731000000000001, 0.8193999999999995, 0.2794999999999998, 0.1353999999999999, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.4117999999999999]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 46.61000000000001]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"190.16357","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"231.4916979","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Faris","Structurally_Unique_ID":"8346","TPSA":"244.25","T_PAMPA":"","VSA_EState1":"744.0985803","VSA_EState10":"-2.714190754","VSA_EState2":"148.1962742","VSA_EState3":"-11.64773982","VSA_EState4":"-12.61868393","VSA_EState5":"-72.28855853","VSA_EState6":"-56.57533515","VSA_EState7":"-39.09562996","VSA_EState8":"-113.6047164","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.216733856"},"row_index":63,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Assay_MDCK.csv"}