diff --git "a/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_Naylor.csv.jsonl" "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_Naylor.csv.jsonl" new file mode 100644--- /dev/null +++ "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_Naylor.csv.jsonl" @@ -0,0 +1,81 @@ +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.73e-16","BCUT2D_CHGLO":"-2.716331908","BCUT2D_LOGPHI":"-1.07e-16","BCUT2D_LOGPLOW":"-2.894699619","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.135790753","BCUT2D_MWHI":"4.87e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.601681759","BertzCT":"3800.979834","CHCl3_3DPSA":"168.0","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":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"20.76679595","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":"61.74457613","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.137254902","FpDensityMorgan3":"1.529411765","FractionCSP3":"0.684210526","H2O_3DPSA":"169.0","HELM":"PEPTIDE2295{[dP].[dL].[dL].[dL].L.Y}$PEPTIDE2295,PEPTIDE2295,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2295{[dP].[dL].[dL].[dL].L.Y}$PEPTIDE2295,PEPTIDE2295,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"2295","Ipc":"1.36e+34","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"","MaxAbsEStateIndex":"16.39634806","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.39634806","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.750209516","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":"WH-4.8(1)","PAMPA":"","PC1":"2.382597092","PC2":"-1.299474692","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":"","Permeability":"-6.44","RRCK":"-6.44","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)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":"[['Caco2'], ['PAMPA']]","Same_Peptides_ID":"[1007, 2386]","Same_Peptides_Permeability":"[['-6.64'], ['-5.64']]","Same_Peptides_Source":"['2015_Hewitt', '2019_Ono']","Sequence":"['dP', 'dL', 'dL', 'dL', 'L', 'Y']","Sequence_LogP":"[0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.7215999999999996]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 29.1, 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":"2018_Naylor","Structurally_Unique_ID":"1007","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"521.2544956","VSA_EState10":"0.0","VSA_EState2":"94.680909","VSA_EState3":"-9.345467517","VSA_EState4":"-2.683560143","VSA_EState5":"-52.34134458","VSA_EState6":"-49.12582522","VSA_EState7":"-43.08511177","VSA_EState8":"-49.35409542","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.73e-16","BCUT2D_CHGLO":"-2.716331908","BCUT2D_LOGPHI":"-1.07e-16","BCUT2D_LOGPLOW":"-2.894699619","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.135790753","BCUT2D_MWHI":"4.87e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.601681759","BertzCT":"3800.979834","CHCl3_3DPSA":"158.0","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":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"20.76679595","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":"61.74457613","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.137254902","FpDensityMorgan3":"1.529411765","FractionCSP3":"0.684210526","H2O_3DPSA":"173.0","HELM":"PEPTIDE2296{[dP].[dL].[dL].[dL].[dL].Y}$PEPTIDE2296,PEPTIDE2296,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2296{[dP].[dL].[dL].[dL].[dL].Y}$PEPTIDE2296,PEPTIDE2296,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"2296","Ipc":"1.36e+34","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"","MaxAbsEStateIndex":"16.39634806","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.39634806","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.750209516","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":"WH-4.5(2)","PAMPA":"","PC1":"2.382597092","PC2":"-1.299474692","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":"","Permeability":"-6.31","RRCK":"-6.31","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)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":"[['Caco2'], ['PAMPA']]","Same_Peptides_ID":"[1004, 2387]","Same_Peptides_Permeability":"[['-7.35'], ['-5.54']]","Same_Peptides_Source":"['2015_Hewitt', '2019_Ono']","Sequence":"['dP', 'dL', 'dL', 'dL', 'dL', 'Y']","Sequence_LogP":"[0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.7215999999999996]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 29.1, 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":"2018_Naylor","Structurally_Unique_ID":"1004","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"521.2544956","VSA_EState10":"0.0","VSA_EState2":"94.680909","VSA_EState3":"-9.345467517","VSA_EState4":"-2.683560143","VSA_EState5":"-52.34134458","VSA_EState6":"-49.12582522","VSA_EState7":"-43.08511177","VSA_EState8":"-49.35409542","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.73e-16","BCUT2D_CHGLO":"-2.716331908","BCUT2D_LOGPHI":"-1.07e-16","BCUT2D_LOGPLOW":"-2.894699619","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.135790753","BCUT2D_MWHI":"4.87e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.601681759","BertzCT":"3800.979834","CHCl3_3DPSA":"151.0","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":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"20.76679595","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":"61.74457613","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.137254902","FpDensityMorgan3":"1.529411765","FractionCSP3":"0.684210526","H2O_3DPSA":"150.0","HELM":"PEPTIDE2297{[dP].[dL].L.[dL].L.Y}$PEPTIDE2297,PEPTIDE2297,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2297{[dP].[dL].L.[dL].L.Y}$PEPTIDE2297,PEPTIDE2297,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"2297","Ipc":"1.36e+34","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"","MaxAbsEStateIndex":"16.39634806","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.39634806","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.750209516","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":"WH-4.3(3)","PAMPA":"","PC1":"2.382597092","PC2":"-1.299474692","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":"","Permeability":"-6.08","RRCK":"-6.08","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)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":"[['Caco2'], ['PAMPA']]","Same_Peptides_ID":"[1002, 2388]","Same_Peptides_Permeability":"[['-6.84'], ['-5.77']]","Same_Peptides_Source":"['2015_Hewitt', '2019_Ono']","Sequence":"['dP', 'dL', 'L', 'dL', 'L', 'Y']","Sequence_LogP":"[0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.7215999999999996]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 29.1, 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":"2018_Naylor","Structurally_Unique_ID":"1002","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"521.2544956","VSA_EState10":"0.0","VSA_EState2":"94.680909","VSA_EState3":"-9.345467517","VSA_EState4":"-2.683560143","VSA_EState5":"-52.34134458","VSA_EState6":"-49.12582522","VSA_EState7":"-43.08511177","VSA_EState8":"-49.35409542","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":2,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.44e-16","BCUT2D_CHGLO":"-2.716331908","BCUT2D_LOGPHI":"-1.7e-16","BCUT2D_LOGPLOW":"-2.894699619","BCUT2D_MRHI":"-9.86e-17","BCUT2D_MRLOW":"-1.135790753","BCUT2D_MWHI":"2.76e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.601681759","BertzCT":"3800.979834","CHCl3_3DPSA":"175.0","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":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"20.76679595","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":"61.74457613","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.137254902","FpDensityMorgan3":"1.529411765","FractionCSP3":"0.684210526","H2O_3DPSA":"174.0","HELM":"PEPTIDE2298{[dP].[dL].L.[dL].[dL].Y}$PEPTIDE2298,PEPTIDE2298,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2298{[dP].[dL].L.[dL].[dL].Y}$PEPTIDE2298,PEPTIDE2298,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"2298","Ipc":"5.85e+34","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"","MaxAbsEStateIndex":"16.39634806","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.39634806","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.750209516","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":"WH-4.6(4)","PAMPA":"","PC1":"2.382597092","PC2":"-1.299474692","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":"","Permeability":"-5.71","RRCK":"-5.71","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)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":"[['Caco2'], ['PAMPA']]","Same_Peptides_ID":"[1005, 2389]","Same_Peptides_Permeability":"[['-6.32'], ['-5.31']]","Same_Peptides_Source":"['2015_Hewitt', '2019_Ono']","Sequence":"['dP', 'dL', 'L', 'dL', 'dL', 'Y']","Sequence_LogP":"[0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.7215999999999996]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 29.1, 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":"2018_Naylor","Structurally_Unique_ID":"1005","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"521.2544956","VSA_EState10":"0.0","VSA_EState2":"94.680909","VSA_EState3":"-9.345467517","VSA_EState4":"-2.683560143","VSA_EState5":"-52.34134458","VSA_EState6":"-49.12582522","VSA_EState7":"-43.08511177","VSA_EState8":"-49.35409542","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":3,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.73e-16","BCUT2D_CHGLO":"-2.716331908","BCUT2D_LOGPHI":"-1.07e-16","BCUT2D_LOGPLOW":"-2.894699619","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.135790753","BCUT2D_MWHI":"4.87e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.601681759","BertzCT":"3800.979834","CHCl3_3DPSA":"172.0","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":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"20.76679595","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":"61.74457613","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.137254902","FpDensityMorgan3":"1.529411765","FractionCSP3":"0.684210526","H2O_3DPSA":"172.0","HELM":"PEPTIDE2299{[dP].[dL].[dL].L.L.Y}$PEPTIDE2299,PEPTIDE2299,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2299{[dP].[dL].[dL].L.L.Y}$PEPTIDE2299,PEPTIDE2299,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"2299","Ipc":"1.36e+34","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"","MaxAbsEStateIndex":"16.39634806","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.39634806","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.750209516","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":"WH-4.1(5)","PAMPA":"","PC1":"2.382597092","PC2":"-1.299474692","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":"","Permeability":"-6.02","RRCK":"-6.02","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)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":"[['Caco2'], ['PAMPA']]","Same_Peptides_ID":"[1000, 2390]","Same_Peptides_Permeability":"[['-6.59'], ['-5.78']]","Same_Peptides_Source":"['2015_Hewitt', '2019_Ono']","Sequence":"['dP', 'dL', 'dL', 'L', 'L', 'Y']","Sequence_LogP":"[0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.7215999999999996]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 29.1, 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":"2018_Naylor","Structurally_Unique_ID":"1000","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"521.2544956","VSA_EState10":"0.0","VSA_EState2":"94.680909","VSA_EState3":"-9.345467517","VSA_EState4":"-2.683560143","VSA_EState5":"-52.34134458","VSA_EState6":"-49.12582522","VSA_EState7":"-43.08511177","VSA_EState8":"-49.35409542","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.71e-16","BCUT2D_CHGLO":"-2.716331908","BCUT2D_LOGPHI":"-2.14e-16","BCUT2D_LOGPLOW":"-2.894699619","BCUT2D_MRHI":"-1.58e-16","BCUT2D_MRLOW":"-1.135790753","BCUT2D_MWHI":"4.52e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.601681759","BertzCT":"3800.979834","CHCl3_3DPSA":"147.0","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":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"20.76679595","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":"61.74457613","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.137254902","FpDensityMorgan3":"1.529411765","FractionCSP3":"0.684210526","H2O_3DPSA":"146.0","HELM":"PEPTIDE2300{[dP].[dL].L.L.L.Y}$PEPTIDE2300,PEPTIDE2300,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2300{[dP].[dL].L.L.L.Y}$PEPTIDE2300,PEPTIDE2300,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"2300","Ipc":"5.730000000000001e+34","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"","MaxAbsEStateIndex":"16.39634806","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.39634806","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.750209516","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":"WH-4.2(6)","PAMPA":"","PC1":"2.382597092","PC2":"-1.299474692","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":"","Permeability":"-5.55","RRCK":"-5.55","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)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":"[['Caco2'], ['PAMPA']]","Same_Peptides_ID":"[1001, 2391]","Same_Peptides_Permeability":"[['-6.37'], ['-5.59']]","Same_Peptides_Source":"['2015_Hewitt', '2019_Ono']","Sequence":"['dP', 'dL', 'L', 'L', 'L', 'Y']","Sequence_LogP":"[0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.7215999999999996]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 29.1, 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":"2018_Naylor","Structurally_Unique_ID":"1001","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"521.2544956","VSA_EState10":"0.0","VSA_EState2":"94.680909","VSA_EState3":"-9.345467517","VSA_EState4":"-2.683560143","VSA_EState5":"-52.34134458","VSA_EState6":"-49.12582522","VSA_EState7":"-43.08511177","VSA_EState8":"-49.35409542","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":5,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.71e-16","BCUT2D_CHGLO":"-2.716331908","BCUT2D_LOGPHI":"-2.14e-16","BCUT2D_LOGPLOW":"-2.894699619","BCUT2D_MRHI":"-1.58e-16","BCUT2D_MRLOW":"-1.135790753","BCUT2D_MWHI":"4.52e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.601681759","BertzCT":"3800.979834","CHCl3_3DPSA":"169.0","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":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"20.76679595","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":"61.74457613","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.137254902","FpDensityMorgan3":"1.529411765","FractionCSP3":"0.684210526","H2O_3DPSA":"168.0","HELM":"PEPTIDE2301{[dP].[dL].[dL].L.[dL].Y}$PEPTIDE2301,PEPTIDE2301,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2301{[dP].[dL].[dL].L.[dL].Y}$PEPTIDE2301,PEPTIDE2301,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"2301","Ipc":"5.730000000000001e+34","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"","MaxAbsEStateIndex":"16.39634806","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.39634806","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.750209516","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":"WH-4.4(7)","PAMPA":"","PC1":"2.382597092","PC2":"-1.299474692","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":"","Permeability":"-5.39","RRCK":"-5.39","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)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":"[['Caco2'], ['PAMPA']]","Same_Peptides_ID":"[1003, 2392]","Same_Peptides_Permeability":"[['-5.10'], ['-5.14']]","Same_Peptides_Source":"['2015_Hewitt', '2019_Ono']","Sequence":"['dP', 'dL', 'dL', 'L', 'dL', 'Y']","Sequence_LogP":"[0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.7215999999999996]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 29.1, 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":"2018_Naylor","Structurally_Unique_ID":"1003","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"521.2544956","VSA_EState10":"0.0","VSA_EState2":"94.680909","VSA_EState3":"-9.345467517","VSA_EState4":"-2.683560143","VSA_EState5":"-52.34134458","VSA_EState6":"-49.12582522","VSA_EState7":"-43.08511177","VSA_EState8":"-49.35409542","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":6,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.71e-16","BCUT2D_CHGLO":"-2.716331908","BCUT2D_LOGPHI":"-2.14e-16","BCUT2D_LOGPLOW":"-2.894699619","BCUT2D_MRHI":"-1.58e-16","BCUT2D_MRLOW":"-1.135790753","BCUT2D_MWHI":"4.52e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.601681759","BertzCT":"3800.979834","CHCl3_3DPSA":"137.0","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":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"267.9803495","EState_VSA10":"20.76679595","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":"61.74457613","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.137254902","FpDensityMorgan3":"1.529411765","FractionCSP3":"0.684210526","H2O_3DPSA":"139.0","HELM":"PEPTIDE2302{[dP].[dL].L.L.[dL].Y}$PEPTIDE2302,PEPTIDE2302,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2302{[dP].[dL].L.L.[dL].Y}$PEPTIDE2302,PEPTIDE2302,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"2302","Ipc":"5.730000000000001e+34","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"","MaxAbsEStateIndex":"16.39634806","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.39634806","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.750209516","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":"WH-4.7(8)","PAMPA":"","PC1":"2.382597092","PC2":"-1.299474692","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":"","Permeability":"-4.71","RRCK":"-4.71","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)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":"[['Caco2'], ['PAMPA']]","Same_Peptides_ID":"[1006, 2393]","Same_Peptides_Permeability":"[['-5.44'], ['-5.11']]","Same_Peptides_Source":"['2015_Hewitt', '2019_Ono']","Sequence":"['dP', 'dL', 'L', 'L', 'dL', 'Y']","Sequence_LogP":"[0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.7215999999999996]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 29.1, 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":"2018_Naylor","Structurally_Unique_ID":"1006","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"521.2544956","VSA_EState10":"0.0","VSA_EState2":"94.680909","VSA_EState3":"-9.345467517","VSA_EState4":"-2.683560143","VSA_EState5":"-52.34134458","VSA_EState6":"-49.12582522","VSA_EState7":"-43.08511177","VSA_EState8":"-49.35409542","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":7,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.33e-16","BCUT2D_CHGLO":"-2.702044926","BCUT2D_LOGPHI":"-1.89e-16","BCUT2D_LOGPLOW":"-2.863709712","BCUT2D_MRHI":"-6.39e-17","BCUT2D_MRLOW":"-1.134710569","BCUT2D_MWHI":"3.5e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"4.36764339","BertzCT":"2877.643354","CHCl3_3DPSA":"102.0","Caco2":"","Chi0":"74.42820323","Chi0n":"69.63277132","Chi0v":"19.63277132","Chi1":"38.73760431","Chi1n":"34.69688083","Chi1v":"9.802453635","Chi2n":"6.849607156","Chi2v":"6.849607156","Chi3n":"4.184354338","Chi3v":"4.184354338","Chi4n":"2.375731327","Chi4v":"2.375731327","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"214.436899","EState_VSA10":"4.112275669","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"64.50781918","ExactMolWt":"578.3791833","FpDensityMorgan1":"0.804878049","FpDensityMorgan2":"1.292682927","FpDensityMorgan3":"1.780487805","FractionCSP3":"0.793103448","H2O_3DPSA":"110.0","HELM":"PEPTIDE2303{L.[Me_dA].[meA].L.[dP].[meA]}$PEPTIDE2303,PEPTIDE2303,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2303{L.[Me_dA].[meA].L.[dP].[meA]}$PEPTIDE2303,PEPTIDE2303,1:R1-6:R2$$$","HallKierAlpha":"-3.18","HeavyAtomCount":"41","HeavyAtomMolWt":"528.355","ID":"2303","Ipc":"3.41e+22","Kappa1":"6.499314535","Kappa2":"14.1311912","Kappa3":"7.974544943","LabuteASA":"314.4187978","MDCK":"","MaxAbsEStateIndex":"15.78238237","MaxAbsPartialCharge":"0.342505863","MaxEStateIndex":"15.78238237","MaxPartialCharge":"0.245339745","MinAbsEStateIndex":"2.171094884","MinAbsPartialCharge":"0.245339745","MinEStateIndex":"-6.545300938","MinPartialCharge":"-0.342505863","MolLogP":"0.5935","MolMR":"154.2024","MolWt":"578.755","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"14","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"232","Original_Name_in_Source_Literature":"1NMe3-236Ala(9)","PAMPA":"-5.95","PC1":"5.708605184","PC2":"-2.119885491","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"27.40756847","PEOE_VSA7":"57.83529133","PEOE_VSA8":"84.99619974","PEOE_VSA9":"8.224551337","PSA":"","Permeability":"-5.31","RRCK":"-5.31","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","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](C)N(C)C1=O","SMR_VSA1":"97.38731796","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"11.78791537","SMR_VSA5":"109.5622992","SMR_VSA6":"27.42434039","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', 'Me_dA', 'meA', 'L', 'dP', 'meA']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"28.7672231","SlogP_VSA4":"11.78791537","SlogP_VSA5":"139.2513551","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2303","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"422.4757891","VSA_EState10":"0.0","VSA_EState2":"83.8935347","VSA_EState3":"-4.958339419","VSA_EState4":"0.0","VSA_EState5":"-36.67352671","VSA_EState6":"-38.08721818","VSA_EState7":"-23.39188439","VSA_EState8":"-60.50835511","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.500804452"},"row_index":8,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.37e-16","BCUT2D_CHGLO":"-2.706953926","BCUT2D_LOGPHI":"-2.17e-16","BCUT2D_LOGPLOW":"-2.865956295","BCUT2D_MRHI":"-1.06e-16","BCUT2D_MRLOW":"-1.134713744","BCUT2D_MWHI":"1.66e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"4.458107766","BertzCT":"2987.60969","CHCl3_3DPSA":"96.0","Caco2":"","Chi0":"76.92820323","Chi0n":"72.13277132","Chi0v":"20.13277132","Chi1":"39.98760431","Chi1n":"35.94688083","Chi1v":"10.05245364","Chi2n":"6.974607156","Chi2v":"6.974607156","Chi3n":"4.302756037","Chi3v":"4.302756037","Chi4n":"2.485099395","Chi4v":"2.485099395","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"220.8098239","EState_VSA10":"6.853792781","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"64.50781918","ExactMolWt":"592.3948334","FpDensityMorgan1":"0.857142857","FpDensityMorgan2":"1.404761905","FpDensityMorgan3":"1.904761905","FractionCSP3":"0.8","H2O_3DPSA":"99.0","HELM":"PEPTIDE2304{L.[Me_dAbu].[meA].L.[dP].[meA]}$PEPTIDE2304,PEPTIDE2304,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2304{L.[Me_dAbu].[meA].L.[dP].[meA]}$PEPTIDE2304,PEPTIDE2304,1:R1-6:R2$$$","HallKierAlpha":"-3.18","HeavyAtomCount":"42","HeavyAtomMolWt":"540.366","ID":"2304","Ipc":"5.19e+24","Kappa1":"6.586034528","Kappa2":"14.81968773","Kappa3":"8.005460915","LabuteASA":"323.593681","MDCK":"","MaxAbsEStateIndex":"15.85504077","MaxAbsPartialCharge":"0.342505861","MaxEStateIndex":"15.85504077","MaxPartialCharge":"0.245339745","MinAbsEStateIndex":"2.202603149","MinAbsPartialCharge":"0.245339745","MinEStateIndex":"-6.670726108","MinPartialCharge":"-0.342505861","MolLogP":"0.9836","MolMR":"158.8194","MolWt":"592.782","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"15","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"238","Original_Name_in_Source_Literature":"1NMe3-2Abu36Ala(10)","PAMPA":"-5.62","PC1":"5.492482805","PC2":"-2.086443547","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"34.25946059","PEOE_VSA7":"57.35632411","PEOE_VSA8":"87.73771686","PEOE_VSA9":"8.224551337","PSA":"","Permeability":"-5.51","RRCK":"-5.51","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CC[C@@H]1C(=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](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"100.1288351","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"11.78791537","SMR_VSA5":"115.9352241","SMR_VSA6":"27.42434039","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', 'Me_dAbu', 'meA', 'L', 'dP', 'meA']","Sequence_LogP":"[0.8193999999999995, 0.5255000000000001, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"28.7672231","SlogP_VSA4":"11.78791537","SlogP_VSA5":"148.3657971","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2304","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"441.2864441","VSA_EState10":"0.0","VSA_EState2":"84.51597073","VSA_EState3":"-5.074951168","VSA_EState4":"0.0","VSA_EState5":"-37.32253766","VSA_EState6":"-38.79746064","VSA_EState7":"-29.64728787","VSA_EState8":"-60.96017751","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.48813517"},"row_index":9,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.53e-16","BCUT2D_CHGLO":"-2.711727911","BCUT2D_LOGPHI":"-2.08e-16","BCUT2D_LOGPLOW":"-2.866722415","BCUT2D_MRHI":"-1.62e-16","BCUT2D_MRLOW":"-1.134721686","BCUT2D_MWHI":"8.06e-17","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"4.52631246","BertzCT":"3096.079774","CHCl3_3DPSA":"102.0","Caco2":"","Chi0":"79.42820323","Chi0n":"74.63277132","Chi0v":"20.63277132","Chi1":"41.23760431","Chi1n":"37.19688083","Chi1v":"10.30245364","Chi2n":"7.099607156","Chi2v":"7.099607156","Chi3n":"4.365256037","Chi3v":"4.365256037","Chi4n":"2.544300245","Chi4v":"2.544300245","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"227.1827488","EState_VSA10":"8.224551337","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"65.87857774","ExactMolWt":"606.4104834","FpDensityMorgan1":"0.860465116","FpDensityMorgan2":"1.418604651","FpDensityMorgan3":"1.930232558","FractionCSP3":"0.806451613","H2O_3DPSA":"103.0","HELM":"PEPTIDE2305{L.[Me_dNva].[meA].L.[dP].[meA]}$PEPTIDE2305,PEPTIDE2305,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2305{L.[Me_dNva].[meA].L.[dP].[meA]}$PEPTIDE2305,PEPTIDE2305,1:R1-6:R2$$$","HallKierAlpha":"-3.18","HeavyAtomCount":"43","HeavyAtomMolWt":"552.377","ID":"2305","Ipc":"1.2299999999999998e+25","Kappa1":"6.674402847","Kappa2":"15.51692863","Kappa3":"8.690417608","LabuteASA":"332.7685641","MDCK":"","MaxAbsEStateIndex":"16.01860369","MaxAbsPartialCharge":"0.342505861","MaxEStateIndex":"16.01860369","MaxPartialCharge":"0.245339745","MinAbsEStateIndex":"2.22981592","MinAbsPartialCharge":"0.245339745","MinEStateIndex":"-6.840916859","MinPartialCharge":"-0.342505861","MolLogP":"1.3737","MolMR":"163.4364","MolWt":"606.809","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"244","Original_Name_in_Source_Literature":"1NMe3-2Nva36Ala(11)","PAMPA":"-5.21","PC1":"5.147817121","PC2":"-2.015065915","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"40.63238549","PEOE_VSA7":"57.35632411","PEOE_VSA8":"90.47923397","PEOE_VSA9":"8.224551337","PSA":"","Permeability":"-4.85","RRCK":"-4.85","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CCC[C@@H]1C(=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](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"102.8703522","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"11.78791537","SMR_VSA5":"122.308149","SMR_VSA6":"27.42434039","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', 'Me_dNva', 'meA', 'L', 'dP', 'meA']","Sequence_LogP":"[0.8193999999999995, 0.9156, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"28.7672231","SlogP_VSA4":"11.78791537","SlogP_VSA5":"157.4802391","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2305","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"459.8530964","VSA_EState10":"0.0","VSA_EState2":"84.98236845","VSA_EState3":"-5.171172233","VSA_EState4":"0.0","VSA_EState5":"-37.84710987","VSA_EState6":"-39.35774594","VSA_EState7":"-35.8612213","VSA_EState8":"-61.34821551","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.468422592"},"row_index":10,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.36e-16","BCUT2D_CHGLO":"-2.724316231","BCUT2D_LOGPHI":"-2.38e-16","BCUT2D_LOGPLOW":"-2.868940102","BCUT2D_MRHI":"-1.48e-16","BCUT2D_MRLOW":"-1.135781908","BCUT2D_MWHI":"-5.5e-18","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"4.603333861","BertzCT":"3187.529786","CHCl3_3DPSA":"98.0","Caco2":"","Chi0":"81.92820323","Chi0n":"77.13277132","Chi0v":"21.13277132","Chi1":"42.48760431","Chi1n":"38.44688083","Chi1v":"10.55245364","Chi2n":"7.349607156","Chi2v":"7.349607156","Chi3n":"4.427756037","Chi3v":"4.427756037","Chi4n":"2.603501094","Chi4v":"2.603501094","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"233.5556737","EState_VSA10":"8.224551337","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"68.62009485","ExactMolWt":"620.4261335","FpDensityMorgan1":"0.772727273","FpDensityMorgan2":"1.272727273","FpDensityMorgan3":"1.772727273","FractionCSP3":"0.8125","H2O_3DPSA":"100.0","HELM":"PEPTIDE2306{L.[Me_dL].[meA].L.[dP].[meA]}$PEPTIDE2306,PEPTIDE2306,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2306{L.[Me_dL].[meA].L.[dP].[meA]}$PEPTIDE2306,PEPTIDE2306,1:R1-6:R2$$$","HallKierAlpha":"-3.18","HeavyAtomCount":"44","HeavyAtomMolWt":"564.388","ID":"2306","Ipc":"2.05e+28","Kappa1":"6.76425848","Kappa2":"15.70197626","Kappa3":"8.937698885","LabuteASA":"341.9434472","MDCK":"","MaxAbsEStateIndex":"16.18888431","MaxAbsPartialCharge":"0.342505861","MaxEStateIndex":"16.18888431","MaxPartialCharge":"0.245339745","MinAbsEStateIndex":"2.257028691","MinAbsPartialCharge":"0.245339745","MinEStateIndex":"-7.056541859","MinPartialCharge":"-0.342505861","MolLogP":"1.6197","MolMR":"167.9834","MolWt":"620.836","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"250","Original_Name_in_Source_Literature":"1NMe3-36Ala(12)","PAMPA":"-5.05","PC1":"4.454647164","PC2":"-2.085165557","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"41.1113527","PEOE_VSA7":"63.2502818","PEOE_VSA8":"93.22075108","PEOE_VSA9":"8.224551337","PSA":"","Permeability":"-4.75","RRCK":"-4.75","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","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)N(C)C1=O","SMR_VSA1":"105.6118693","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"122.7871163","SMR_VSA6":"27.42434039","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', 'Me_dL', 'meA', 'L', 'dP', 'meA']","Sequence_LogP":"[0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"28.7672231","SlogP_VSA4":"17.68187306","SlogP_VSA5":"160.7007235","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2306","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"478.9926654","VSA_EState10":"0.0","VSA_EState2":"85.44876616","VSA_EState3":"-5.267393298","VSA_EState4":"0.0","VSA_EState5":"-44.42249407","VSA_EState6":"-39.91803124","VSA_EState7":"-30.59853074","VSA_EState8":"-67.73498216","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.462849336"},"row_index":11,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.01e-16","BCUT2D_CHGLO":"-2.70280607","BCUT2D_LOGPHI":"-1.77e-16","BCUT2D_LOGPLOW":"-2.867355268","BCUT2D_MRHI":"-6.16e-17","BCUT2D_MRLOW":"-1.134705375","BCUT2D_MWHI":"6.45e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.542386577","BertzCT":"3463.283379","CHCl3_3DPSA":"93.0","Caco2":"","Chi0":"81.89230485","Chi0n":"76.63277132","Chi0v":"22.63277132","Chi1":"43.41303079","Chi1n":"38.44688083","Chi1v":"11.55245364","Chi2n":"7.974607156","Chi2v":"7.974607156","Chi3n":"4.927756037","Chi3v":"4.927756037","Chi4n":"2.916001094","Chi4v":"2.916001094","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"249.7334768","EState_VSA10":"12.37791053","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"61.72521855","ExactMolWt":"654.4104834","FpDensityMorgan1":"0.85106383","FpDensityMorgan2":"1.446808511","FpDensityMorgan3":"2.042553191","FractionCSP3":"0.657142857","H2O_3DPSA":"94.0","HELM":"PEPTIDE2307{L.[Me_dA].[meA].L.[dP].[meF]}$PEPTIDE2307,PEPTIDE2307,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2307{L.[Me_dA].[meA].L.[dP].[meF]}$PEPTIDE2307,PEPTIDE2307,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"47","HeavyAtomMolWt":"600.421","ID":"2307","Ipc":"8.98e+28","Kappa1":"7.754903787","Kappa2":"16.23541082","Kappa3":"9.104372987","LabuteASA":"355.0957741","MDCK":"","MaxAbsEStateIndex":"16.24654454","MaxAbsPartialCharge":"0.342505664","MaxEStateIndex":"16.24654454","MaxPartialCharge":"0.245339745","MinAbsEStateIndex":"1.741839768","MinAbsPartialCharge":"0.245339745","MinEStateIndex":"-6.735160107","MinPartialCharge":"-0.342505664","MolLogP":"1.8163","MolMR":"178.6744","MolWt":"654.853","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"15","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"260","Original_Name_in_Source_Literature":"1NMe3-23Ala6F(13)","PAMPA":"-5.08","PC1":"5.507553328","PC2":"-0.42019734","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"56.5468507","PEOE_VSA8":"89.99836609","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-4.73","RRCK":"-4.73","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]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O","SMR_VSA1":"102.8703522","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"11.78791537","SMR_VSA5":"109.083332","SMR_VSA6":"27.42434039","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', 'Me_dA', 'meA', 'L', 'dP', 'meF']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"35.14014801","SlogP_VSA4":"11.78791537","SlogP_VSA5":"143.4459487","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2307","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"466.8114047","VSA_EState10":"0.0","VSA_EState2":"86.4432871","VSA_EState3":"-5.087940565","VSA_EState4":"-2.6627168","VSA_EState5":"-37.53563491","VSA_EState6":"-49.48295754","VSA_EState7":"-29.80452978","VSA_EState8":"-55.93091223","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.480063114"},"row_index":12,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.18e-16","BCUT2D_CHGLO":"-2.70607359","BCUT2D_LOGPHI":"-2.03e-16","BCUT2D_LOGPLOW":"-2.869234718","BCUT2D_MRHI":"-1.15e-16","BCUT2D_MRLOW":"-1.134708342","BCUT2D_MWHI":"6.9e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.60014969","BertzCT":"3573.972784","CHCl3_3DPSA":"91.0","Caco2":"","Chi0":"84.39230485","Chi0n":"79.13277132","Chi0v":"23.13277132","Chi1":"44.66303079","Chi1n":"39.69688083","Chi1v":"11.80245364","Chi2n":"8.099607156","Chi2v":"8.099607156","Chi3n":"5.046157736","Chi3v":"5.046157736","Chi4n":"3.025369162","Chi4v":"3.025369162","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"256.1064017","EState_VSA10":"15.11942764","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"61.72521855","ExactMolWt":"668.4261335","FpDensityMorgan1":"0.875","FpDensityMorgan2":"1.479166667","FpDensityMorgan3":"2.0625","FractionCSP3":"0.666666667","H2O_3DPSA":"94.0","HELM":"PEPTIDE2308{L.[Me_dA].[Me_Abu].L.[dP].[meF]}$PEPTIDE2308,PEPTIDE2308,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2308{L.[Me_dA].[Me_Abu].L.[dP].[meF]}$PEPTIDE2308,PEPTIDE2308,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"48","HeavyAtomMolWt":"612.432","ID":"2308","Ipc":"2.57e+29","Kappa1":"7.835215318","Kappa2":"16.92503853","Kappa3":"9.135184936","LabuteASA":"364.2706572","MDCK":"","MaxAbsEStateIndex":"16.31920294","MaxAbsPartialCharge":"0.342496399","MaxEStateIndex":"16.31920294","MaxPartialCharge":"0.245339747","MinAbsEStateIndex":"1.759728187","MinAbsPartialCharge":"0.245339747","MinEStateIndex":"-6.801363811","MinPartialCharge":"-0.342496399","MolLogP":"2.2064","MolMR":"183.2914","MolWt":"668.88","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"266","Original_Name_in_Source_Literature":"1NMe3-2Ala3Abu6F(14)","PAMPA":"-4.87","PC1":"5.23151738","PC2":"-0.348955627","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"64.47155412","PEOE_VSA7":"56.06788349","PEOE_VSA8":"92.7398832","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-4.62","RRCK":"-4.62","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N1C","SMR_VSA1":"105.6118693","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"11.78791537","SMR_VSA5":"115.4562569","SMR_VSA6":"27.42434039","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', 'Me_dA', 'Me_Abu', 'L', 'dP', 'meF']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.5255000000000001, 0.8193999999999995, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"35.14014801","SlogP_VSA4":"11.78791537","SlogP_VSA5":"152.5603907","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2308","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"485.7728711","VSA_EState10":"0.0","VSA_EState2":"87.08599155","VSA_EState3":"-5.22482073","VSA_EState4":"-2.688028592","VSA_EState5":"-38.18464586","VSA_EState6":"-50.29578736","VSA_EState7":"-36.15776679","VSA_EState8":"-56.30781332","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.457095757"},"row_index":13,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.03e-16","BCUT2D_CHGLO":"-2.736413118","BCUT2D_LOGPHI":"-2.72e-16","BCUT2D_LOGPLOW":"-2.873924223","BCUT2D_MRHI":"-2.08e-16","BCUT2D_MRLOW":"-1.136363275","BCUT2D_MWHI":"-1.73e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.861299559","BertzCT":"3499.708011","CHCl3_3DPSA":"107.0","Caco2":"","Chi0":"89.42820323","Chi0n":"84.63277132","Chi0v":"22.63277132","Chi1":"46.23760431","Chi1n":"42.19688083","Chi1v":"11.30245364","Chi2n":"7.849607156","Chi2v":"7.849607156","Chi3n":"4.671157736","Chi3v":"4.671157736","Chi4n":"2.831270861","Chi4v":"2.831270861","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"252.6744484","EState_VSA10":"17.86094475","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"67.20825277","ExactMolWt":"662.4730837","FpDensityMorgan1":"0.723404255","FpDensityMorgan2":"1.234042553","FpDensityMorgan3":"1.787234043","FractionCSP3":"0.828571429","H2O_3DPSA":"106.0","HELM":"PEPTIDE2309{L.[Me_dL].[meL].L.[dP].[meA]}$PEPTIDE2309,PEPTIDE2309,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2309{L.[Me_dL].[meL].L.[dP].[meA]}$PEPTIDE2309,PEPTIDE2309,1:R1-6:R2$$$","HallKierAlpha":"-3.18","HeavyAtomCount":"47","HeavyAtomMolWt":"600.421","ID":"2309","Ipc":"1.77e+33","Kappa1":"7.041424903","Kappa2":"17.28617733","Kappa3":"10.40212843","LabuteASA":"369.4680965","MDCK":"","MaxAbsEStateIndex":"16.74827177","MaxAbsPartialCharge":"0.342505861","MaxEStateIndex":"16.74827177","MaxPartialCharge":"0.245339747","MinAbsEStateIndex":"2.396953459","MinAbsPartialCharge":"0.245339747","MinEStateIndex":"-7.380468305","MinPartialCharge":"-0.342505861","MolLogP":"2.6459","MolMR":"181.7644","MolWt":"662.917","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"268","Original_Name_in_Source_Literature":"1NMe3-6Ala(15)","PAMPA":"-5.09","PC1":"3.19715023","PC2":"-1.995993914","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"68.66527227","PEOE_VSA8":"101.4453024","PEOE_VSA9":"8.224551337","PSA":"","Permeability":"-4.6","RRCK":"-4.6","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","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](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"113.8364206","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"136.0119333","SMR_VSA6":"27.42434039","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', 'Me_dL', 'meL', 'L', 'dP', 'meA']","Sequence_LogP":"[0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.2794999999999998, 0.1353999999999999]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"28.7672231","SlogP_VSA4":"23.57583074","SlogP_VSA5":"182.1500918","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2309","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"536.5634302","VSA_EState10":"0.0","VSA_EState2":"87.05385404","VSA_EState3":"-5.626303598","VSA_EState4":"0.0","VSA_EState5":"-52.56735537","VSA_EState6":"-41.7488443","VSA_EState7":"-38.38708237","VSA_EState8":"-75.03769864","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.409958391"},"row_index":14,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.710996689","BCUT2D_LOGPHI":"-2.42e-16","BCUT2D_LOGPLOW":"-2.871283158","BCUT2D_MRHI":"-1.47e-16","BCUT2D_MRLOW":"-1.134711689","BCUT2D_MWHI":"1.76e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.666478872","BertzCT":"3685.09217","CHCl3_3DPSA":"91.0","Caco2":"","Chi0":"86.89230485","Chi0n":"81.63277132","Chi0v":"23.63277132","Chi1":"45.91303079","Chi1n":"40.94688083","Chi1v":"12.05245364","Chi2n":"8.224607156","Chi2v":"8.224607156","Chi3n":"5.164559436","Chi3v":"5.164559436","Chi4n":"3.134737229","Chi4v":"3.134737229","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"262.4793266","EState_VSA10":"19.27278683","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"60.31337647","ExactMolWt":"682.4417836","FpDensityMorgan1":"0.816326531","FpDensityMorgan2":"1.367346939","FpDensityMorgan3":"1.959183673","FractionCSP3":"0.675675676","H2O_3DPSA":"106.0","HELM":"PEPTIDE2310{L.[Me_dAbu].[Me_Abu].L.[dP].[meF]}$PEPTIDE2310,PEPTIDE2310,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2310{L.[Me_dAbu].[Me_Abu].L.[dP].[meF]}$PEPTIDE2310,PEPTIDE2310,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"49","HeavyAtomMolWt":"624.443","ID":"2310","Ipc":"2.6499999999999997e+31","Kappa1":"7.917418039","Kappa2":"17.62232578","Kappa3":"9.600674648","LabuteASA":"373.4455403","MDCK":"","MaxAbsEStateIndex":"16.41002568","MaxAbsPartialCharge":"0.342496399","MaxEStateIndex":"16.41002568","MaxPartialCharge":"0.245339747","MinAbsEStateIndex":"1.785039978","MinAbsPartialCharge":"0.245339747","MinEStateIndex":"-6.926788981","MinPartialCharge":"-0.342496399","MolLogP":"2.5965","MolMR":"187.9084","MolWt":"682.907","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"272","Original_Name_in_Source_Literature":"1NMe3-23Abu6F(16)","PAMPA":"-4.98","PC1":"4.771771985","PC2":"-0.20625896","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"55.58891627","PEOE_VSA8":"95.48140031","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-4.49","RRCK":"-4.49","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC)C(=O)N1C","SMR_VSA1":"108.3533864","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"11.78791537","SMR_VSA5":"121.8291818","SMR_VSA6":"27.42434039","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', 'Me_dAbu', 'Me_Abu', 'L', 'dP', 'meF']","Sequence_LogP":"[0.8193999999999995, 0.5255000000000001, 0.5255000000000001, 0.8193999999999995, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"35.14014801","SlogP_VSA4":"11.78791537","SlogP_VSA5":"161.6748327","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2310","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"505.0164092","VSA_EState10":"0.0","VSA_EState2":"87.70842758","VSA_EState3":"-5.341432479","VSA_EState4":"-2.7264813","VSA_EState5":"-38.83365681","VSA_EState6":"-51.1552636","VSA_EState7":"-42.76454768","VSA_EState8":"-56.65345491","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.432506414"},"row_index":15,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.12e-16","BCUT2D_CHGLO":"-2.720471775","BCUT2D_LOGPHI":"-2.08e-16","BCUT2D_LOGPLOW":"-2.871808947","BCUT2D_MRHI":"-1.31e-16","BCUT2D_MRLOW":"-1.135667301","BCUT2D_MWHI":"3.9e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.691855231","BertzCT":"3779.121583","CHCl3_3DPSA":"101.0","Caco2":"","Chi0":"89.39230485","Chi0n":"84.13277132","Chi0v":"24.13277132","Chi1":"47.16303079","Chi1n":"42.19688083","Chi1v":"12.30245364","Chi2n":"8.474607156","Chi2v":"8.474607156","Chi3n":"5.171157736","Chi3v":"5.171157736","Chi4n":"3.143770861","Chi4v":"3.143770861","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"268.8522515","EState_VSA10":"22.01430394","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"60.31337647","ExactMolWt":"696.4574336","FpDensityMorgan1":"0.8","FpDensityMorgan2":"1.36","FpDensityMorgan3":"1.94","FractionCSP3":"0.684210526","H2O_3DPSA":"101.0","HELM":"PEPTIDE2311{L.[Me_dA].[meL].L.[dP].[meF]}$PEPTIDE2311,PEPTIDE2311,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2311{L.[Me_dA].[meL].L.[dP].[meF]}$PEPTIDE2311,PEPTIDE2311,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"50","HeavyAtomMolWt":"636.454","ID":"2311","Ipc":"3.4699999999999996e+33","Kappa1":"8.001343729","Kappa2":"17.80740875","Kappa3":"10.06284685","LabuteASA":"382.6204234","MDCK":"","MaxAbsEStateIndex":"16.47332297","MaxAbsPartialCharge":"0.342496078","MaxEStateIndex":"16.47332297","MaxPartialCharge":"0.245339747","MinAbsEStateIndex":"1.791981701","MinAbsPartialCharge":"0.245339747","MinEStateIndex":"-7.066175026","MinPartialCharge":"-0.342496078","MolLogP":"2.8425","MolMR":"192.4554","MolWt":"696.934","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"278","Original_Name_in_Source_Literature":"1NMe3-2Ala6F(17)","PAMPA":"-5.03","PC1":"4.309812391","PC2":"-0.307341087","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"61.96184117","PEOE_VSA8":"98.22291743","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-4.52","RRCK":"-4.52","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]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O","SMR_VSA1":"111.0949035","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"122.308149","SMR_VSA6":"27.42434039","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', 'Me_dA', 'meL', 'L', 'dP', 'meF']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"164.8953171","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2311","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"523.7668718","VSA_EState10":"0.0","VSA_EState2":"88.04837498","VSA_EState3":"-5.446850865","VSA_EState4":"-2.732820258","VSA_EState5":"-45.31330748","VSA_EState6":"-51.59997971","VSA_EState7":"-37.23580801","VSA_EState8":"-62.98648049","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.428942001"},"row_index":16,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.33e-16","BCUT2D_CHGLO":"-2.724619273","BCUT2D_LOGPHI":"-2.23e-16","BCUT2D_LOGPLOW":"-2.872102179","BCUT2D_MRHI":"-1.04e-16","BCUT2D_MRLOW":"-1.135778191","BCUT2D_MWHI":"4.58e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.708359511","BertzCT":"3779.121583","CHCl3_3DPSA":"104.0","Caco2":"","Chi0":"89.39230485","Chi0n":"84.13277132","Chi0v":"24.13277132","Chi1":"47.16303079","Chi1n":"42.19688083","Chi1v":"12.30245364","Chi2n":"8.474607156","Chi2v":"8.474607156","Chi3n":"5.171157736","Chi3v":"5.171157736","Chi4n":"3.143770861","Chi4v":"3.143770861","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"268.8522515","EState_VSA10":"22.01430394","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"60.31337647","ExactMolWt":"696.4574336","FpDensityMorgan1":"0.8","FpDensityMorgan2":"1.38","FpDensityMorgan3":"1.98","FractionCSP3":"0.684210526","H2O_3DPSA":"104.0","HELM":"PEPTIDE2312{L.[Me_dL].[meA].L.[dP].[meF]}$PEPTIDE2312,PEPTIDE2312,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2312{L.[Me_dL].[meA].L.[dP].[meF]}$PEPTIDE2312,PEPTIDE2312,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"50","HeavyAtomMolWt":"636.454","ID":"2312","Ipc":"4.0499999999999996e+33","Kappa1":"8.001343729","Kappa2":"17.80740875","Kappa3":"10.06284685","LabuteASA":"382.6204234","MDCK":"","MaxAbsEStateIndex":"16.61034542","MaxAbsPartialCharge":"0.342505664","MaxEStateIndex":"16.61034542","MaxPartialCharge":"0.245339745","MinAbsEStateIndex":"1.811943226","MinAbsPartialCharge":"0.245339745","MinEStateIndex":"-7.169759654","MinPartialCharge":"-0.342505664","MolLogP":"2.8425","MolMR":"192.4554","MolWt":"696.934","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"278","Original_Name_in_Source_Literature":"1NMe3-3Ala6F(18)","PAMPA":"-5.16","PC1":"4.226384307","PC2":"-0.314569307","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"61.96184117","PEOE_VSA8":"98.22291743","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-4.64","RRCK":"-4.64","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]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"111.0949035","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"122.308149","SMR_VSA6":"27.42434039","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', 'Me_dL', 'meA', 'L', 'dP', 'meF']","Sequence_LogP":"[0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"164.8953171","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2312","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"524.0764636","VSA_EState10":"0.0","VSA_EState2":"87.99851856","VSA_EState3":"-5.396994443","VSA_EState4":"-2.767429371","VSA_EState5":"-45.36920859","VSA_EState6":"-51.72436744","VSA_EState7":"-37.25831878","VSA_EState8":"-63.05866352","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.428942001"},"row_index":17,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.11e-16","BCUT2D_CHGLO":"-2.724439315","BCUT2D_LOGPHI":"-2.04e-16","BCUT2D_LOGPLOW":"-2.873830862","BCUT2D_MRHI":"-1.25e-16","BCUT2D_MRLOW":"-1.135669325","BCUT2D_MWHI":"1.84e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.762022089","BertzCT":"3891.07085","CHCl3_3DPSA":"87.0","Caco2":"","Chi0":"91.89230485","Chi0n":"86.63277132","Chi0v":"24.63277132","Chi1":"48.41303079","Chi1n":"43.44688083","Chi1v":"12.55245364","Chi2n":"8.599607156","Chi2v":"8.599607156","Chi3n":"5.289559436","Chi3v":"5.289559436","Chi4n":"3.253138928","Chi4v":"3.253138928","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"275.2251764","EState_VSA10":"22.01430394","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"63.05489358","ExactMolWt":"710.4730837","FpDensityMorgan1":"0.784313725","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.921568627","FractionCSP3":"0.692307692","H2O_3DPSA":"83.0","HELM":"PEPTIDE2313{L.[Me_dAbu].[meL].L.[dP].[meF]}$PEPTIDE2313,PEPTIDE2313,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2313{L.[Me_dAbu].[meL].L.[dP].[meF]}$PEPTIDE2313,PEPTIDE2313,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"51","HeavyAtomMolWt":"648.465","ID":"2313","Ipc":"1.5400000000000002e+34","Kappa1":"8.086843467","Kappa2":"18.50658018","Kappa3":"10.54087627","LabuteASA":"391.7953065","MDCK":"","MaxAbsEStateIndex":"16.55025405","MaxAbsPartialCharge":"0.342496078","MaxEStateIndex":"16.55025405","MaxPartialCharge":"0.245339747","MinAbsEStateIndex":"1.817293492","MinAbsPartialCharge":"0.245339747","MinEStateIndex":"-7.191600196","MinPartialCharge":"-0.342496078","MolLogP":"3.2326","MolMR":"197.0724","MolWt":"710.961","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"1NMe3-2Abu6F(19)","PAMPA":"-5.36","PC1":"3.940114645","PC2":"-0.230891392","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"78.17533836","PEOE_VSA7":"61.48287396","PEOE_VSA8":"100.9644345","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-4.51","RRCK":"-4.51","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"113.8364206","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"128.6810739","SMR_VSA6":"27.42434039","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', 'Me_dAbu', 'meL', 'L', 'dP', 'meF']","Sequence_LogP":"[0.8193999999999995, 0.5255000000000001, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"174.0097591","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2313","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"543.2752247","VSA_EState10":"0.0","VSA_EState2":"88.67081101","VSA_EState3":"-5.563462613","VSA_EState4":"-2.771272967","VSA_EState5":"-46.04261357","VSA_EState6":"-52.45945594","VSA_EState7":"-44.00317918","VSA_EState8":"-63.35605148","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.403833635"},"row_index":18,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.13e-16","BCUT2D_CHGLO":"-2.825606787","BCUT2D_LOGPHI":"-3.8e-16","BCUT2D_LOGPLOW":"-2.876563402","BCUT2D_MRHI":"-2.64e-16","BCUT2D_MRLOW":"-1.17411977","BCUT2D_MWHI":"-1.24e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.828466409","BertzCT":"3938.836935","CHCl3_3DPSA":"84.0","Caco2":"","Chi0":"97.42820323","Chi0n":"92.63277132","Chi0v":"24.63277132","Chi1":"50.48760431","Chi1n":"46.44688083","Chi1v":"12.55245364","Chi2n":"8.599607156","Chi2v":"8.599607156","Chi3n":"5.289559436","Chi3v":"5.289559436","Chi4n":"3.253138928","Chi4v":"3.253138928","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"277.2082136","EState_VSA10":"23.3850625","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"69.90868636","ExactMolWt":"716.5200339","FpDensityMorgan1":"0.705882353","FpDensityMorgan2":"1.254901961","FpDensityMorgan3":"1.843137255","FractionCSP3":"0.846153846","H2O_3DPSA":"85.0","HELM":"PEPTIDE2314{L.[Me_dAbu].[meL].L.[dP].[Me_Cha]}$PEPTIDE2314,PEPTIDE2314,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2314{L.[Me_dAbu].[meL].L.[dP].[Me_Cha]}$PEPTIDE2314,PEPTIDE2314,1:R1-6:R2$$$","HallKierAlpha":"-3.18","HeavyAtomCount":"51","HeavyAtomMolWt":"648.465","ID":"2314","Ipc":"6.5e+38","Kappa1":"7.551519596","Kappa2":"19.05683516","Kappa3":"10.91671533","LabuteASA":"402.3518568","MDCK":"","MaxAbsEStateIndex":"16.80334047","MaxAbsPartialCharge":"0.342496274","MaxEStateIndex":"16.80334047","MaxPartialCharge":"0.245339747","MinAbsEStateIndex":"2.581151211","MinAbsPartialCharge":"0.245339747","MinEStateIndex":"-7.423578173","MinPartialCharge":"-0.342496274","MolLogP":"3.9603","MolMR":"198.1184","MolWt":"717.009","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"2","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"2","NumSaturatedRings":"3","NumValenceElectrons":"290","Original_Name_in_Source_Literature":"1NMe3-2Abu6Cha(20)","PAMPA":"-6.1","PC1":"2.022792404","PC2":"-1.60395183","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"79.82786933","PEOE_VSA7":"68.18630505","PEOE_VSA8":"109.6698538","PEOE_VSA9":"8.224551337","PSA":"","Permeability":"-4.9","RRCK":"-4.9","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"122.060972","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"160.5456984","SMR_VSA6":"27.42434039","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', 'Me_dAbu', 'meL', 'L', 'dP', 'Me_Cha']","Sequence_LogP":"[0.8193999999999995, 0.5255000000000001, 1.1616, 0.8193999999999995, 0.2794999999999998, 2.0859]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"28.7672231","SlogP_VSA4":"23.57583074","SlogP_VSA5":"214.9084083","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2314","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"599.0437877","VSA_EState10":"0.0","VSA_EState2":"88.83140759","VSA_EState3":"-5.934662826","VSA_EState4":"0.0","VSA_EState5":"-54.24012877","VSA_EState6":"-43.24563205","VSA_EState7":"-74.33679094","VSA_EState8":"-64.86798075","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.370683991"},"row_index":19,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.54e-16","BCUT2D_CHGLO":"-2.73656702","BCUT2D_LOGPHI":"-2.66e-16","BCUT2D_LOGPLOW":"-2.876467301","BCUT2D_MRHI":"-2.64e-16","BCUT2D_MRLOW":"-1.136362017","BCUT2D_MWHI":"5.6e-17","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.874957051","BertzCT":"4098.653055","CHCl3_3DPSA":"102.0","Caco2":"","Chi0":"96.89230485","Chi0n":"91.63277132","Chi0v":"25.63277132","Chi1":"50.91303079","Chi1n":"45.94688083","Chi1v":"13.05245364","Chi2n":"8.974607156","Chi2v":"8.974607156","Chi3n":"5.414559436","Chi3v":"5.414559436","Chi4n":"3.371540628","Chi4v":"3.371540628","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"287.9710262","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":"0.0","EState_VSA9":"65.7964107","ExactMolWt":"738.5043838","FpDensityMorgan1":"0.716981132","FpDensityMorgan2":"1.20754717","FpDensityMorgan3":"1.773584906","FractionCSP3":"0.707317073","H2O_3DPSA":"82.0","HELM":"PEPTIDE2315{L.[Me_dL].[meL].L.[dP].[meF]}$PEPTIDE2315,PEPTIDE2315,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2315{L.[Me_dL].[meL].L.[dP].[meF]}$PEPTIDE2315,PEPTIDE2315,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"53","HeavyAtomMolWt":"672.487","ID":"2315","Ipc":"3.32e+38","Kappa1":"8.262050263","Kappa2":"19.39120531","Kappa3":"11.51458759","LabuteASA":"410.1450727","MDCK":"","MaxAbsEStateIndex":"16.993187","MaxAbsPartialCharge":"0.342496078","MaxEStateIndex":"16.993187","MaxPartialCharge":"0.245339747","MinAbsEStateIndex":"1.862085159","MinAbsPartialCharge":"0.245339747","MinEStateIndex":"-7.493686099","MinPartialCharge":"-0.342496078","MolLogP":"3.8687","MolMR":"206.2364","MolWt":"739.015","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"296","Original_Name_in_Source_Literature":"1NMe3-6F(21)","PAMPA":"-6.16","PC1":"2.923780717","PC2":"-0.212938657","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"85.02723048","PEOE_VSA7":"67.37683164","PEOE_VSA8":"106.4474688","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-4.71","RRCK":"-4.71","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]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":"119.3194549","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"27.42434039","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', 'Me_dL', 'meL', 'L', 'dP', 'meF']","Sequence_LogP":"[0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"186.3446854","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2315","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"582.1659523","VSA_EState10":"0.0","VSA_EState2":"89.60360643","VSA_EState3":"-5.755904743","VSA_EState4":"-2.837532829","VSA_EState5":"-53.57228626","VSA_EState6":"-53.84138961","VSA_EState7":"-45.20927885","VSA_EState8":"-70.30316642","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.3740717"},"row_index":20,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.7e-16","BCUT2D_CHGLO":"-2.825630719","BCUT2D_LOGPHI":"-3.97e-16","BCUT2D_LOGPLOW":"-2.878936838","BCUT2D_MRHI":"-2.47e-16","BCUT2D_MRLOW":"-1.174120711","BCUT2D_MWHI":"-2.43e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.9400946","BertzCT":"4134.641823","CHCl3_3DPSA":"101.0","Caco2":"","Chi0":"102.4282032","Chi0n":"97.63277132","Chi0v":"25.63277132","Chi1":"52.98760431","Chi1n":"48.94688083","Chi1v":"13.05245364","Chi2n":"8.974607156","Chi2v":"8.974607156","Chi3n":"5.414559436","Chi3v":"5.414559436","Chi4n":"3.371540628","Chi4v":"3.371540628","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"289.9540634","EState_VSA10":"26.12657961","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"72.65020348","ExactMolWt":"744.551334","FpDensityMorgan1":"0.641509434","FpDensityMorgan2":"1.132075472","FpDensityMorgan3":"1.698113208","FractionCSP3":"0.853658537","H2O_3DPSA":"100.0","HELM":"PEPTIDE2316{L.[Me_dL].[meL].L.[dP].[Me_Cha]}$PEPTIDE2316,PEPTIDE2316,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2316{L.[Me_dL].[meL].L.[dP].[Me_Cha]}$PEPTIDE2316,PEPTIDE2316,1:R1-6:R2$$$","HallKierAlpha":"-3.18","HeavyAtomCount":"53","HeavyAtomMolWt":"672.487","ID":"2316","Ipc":"4.78e+41","Kappa1":"7.744933159","Kappa2":"19.94258771","Kappa3":"11.90311671","LabuteASA":"420.7016231","MDCK":"","MaxAbsEStateIndex":"17.07632896","MaxAbsPartialCharge":"0.342496274","MaxEStateIndex":"17.07632896","MaxPartialCharge":"0.245339747","MinAbsEStateIndex":"2.635576754","MinAbsPartialCharge":"0.245339747","MinEStateIndex":"-7.644184316","MinPartialCharge":"-0.342496274","MolLogP":"4.5964","MolMR":"207.2824","MolWt":"745.063","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"2","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"2","NumSaturatedRings":"3","NumValenceElectrons":"302","Original_Name_in_Source_Literature":"1NMe3-6Cha(22)","PAMPA":"-7.02","PC1":"1.128467919","PC2":"-1.588604775","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"86.67976145","PEOE_VSA7":"74.08026274","PEOE_VSA8":"115.152888","PEOE_VSA9":"8.224551337","PSA":"","Permeability":"-5.61","RRCK":"-5.61","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]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":"127.5440062","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"29.46978843","SMR_VSA5":"167.3975906","SMR_VSA6":"27.42434039","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', 'Me_dL', 'meL', 'L', 'dP', 'Me_Cha']","Sequence_LogP":"[0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.2794999999999998, 2.0859]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"28.7672231","SlogP_VSA4":"29.46978843","SlogP_VSA5":"227.2433347","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2316","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"638.195823","VSA_EState10":"0.0","VSA_EState2":"89.76420302","VSA_EState3":"-6.127104956","VSA_EState4":"0.0","VSA_EState5":"-61.95991917","VSA_EState6":"-44.36620264","VSA_EState7":"-75.86175173","VSA_EState8":"-71.89504751","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.335658436"},"row_index":21,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.33e-16","BCUT2D_CHGLO":"-2.830619009","BCUT2D_LOGPHI":"-2.65e-16","BCUT2D_LOGPLOW":"-2.876330425","BCUT2D_MRHI":"-9.14e-17","BCUT2D_MRLOW":"-1.174396513","BCUT2D_MWHI":"1.5e-16","BCUT2D_MWLOW":"-0.248413262","BalabanJ":"2.654540589","BertzCT":"4443.303022","CHCl3_3DPSA":"82.0","Caco2":"","Chi0":"100.3923048","Chi0n":"95.13277132","Chi0v":"27.13277132","Chi1":"53.16303079","Chi1n":"48.19688083","Chi1v":"14.30245364","Chi2n":"9.724607156","Chi2v":"9.724607156","Chi3n":"6.171157736","Chi3v":"6.171157736","Chi4n":"3.768770861","Chi4v":"3.768770861","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"305.1739321","EState_VSA10":"30.23885528","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"63.05489358","ExactMolWt":"776.5200339","FpDensityMorgan1":"0.75","FpDensityMorgan2":"1.357142857","FpDensityMorgan3":"1.982142857","FractionCSP3":"0.727272727","H2O_3DPSA":"83.0","HELM":"PEPTIDE2317{L.[Me_dA].[Me_Cha].[Cha].[dP].[meF]}$PEPTIDE2317,PEPTIDE2317,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2317{L.[Me_dA].[Me_Cha].[Cha].[dP].[meF]}$PEPTIDE2317,PEPTIDE2317,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"56","HeavyAtomMolWt":"708.52","ID":"2317","Ipc":"3.99e+41","Kappa1":"8.811200914","Kappa2":"19.94945831","Kappa3":"10.70234104","LabuteASA":"430.0381778","MDCK":"","MaxAbsEStateIndex":"17.1070248","MaxAbsPartialCharge":"0.3424957","MaxEStateIndex":"17.1070248","MaxPartialCharge":"0.245340122","MinAbsEStateIndex":"1.854588507","MinAbsPartialCharge":"0.245340122","MinEStateIndex":"-7.478900603","MinPartialCharge":"-0.3424957","MolLogP":"4.6911","MolMR":"215.9294","MolWt":"777.064","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"2","NumAliphaticHeterocycles":"2","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"14","NumSaturatedCarbocycles":"2","NumSaturatedHeterocycles":"2","NumSaturatedRings":"4","NumValenceElectrons":"310","Original_Name_in_Source_Literature":"1NMe3-2Ala34Cha6F(23)","PAMPA":"-7.31","PC1":"2.513935012","PC2":"0.239672249","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"107.6451268","PEOE_VSA7":"61.96184117","PEOE_VSA8":"109.1889859","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-5.5","RRCK":"-5.5","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](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H](C)N(C)C1=O","SMR_VSA1":"122.060972","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"158.6298296","SMR_VSA6":"27.42434039","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', 'Me_dA', 'Me_Cha', 'Cha', 'dP', 'meF']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 2.0859, 1.7436999999999996, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"212.1830661","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2317","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"611.1358439","VSA_EState10":"0.0","VSA_EState2":"90.27170056","VSA_EState3":"-5.743436354","VSA_EState4":"-2.819946155","VSA_EState5":"-47.57444828","VSA_EState6":"-53.52978687","VSA_EState7":"-95.55408337","VSA_EState8":"-42.18584349","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.393188309"},"row_index":22,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.25e-16","BCUT2D_CHGLO":"-2.826341852","BCUT2D_LOGPHI":"-3.13e-16","BCUT2D_LOGPLOW":"-2.878667371","BCUT2D_MRHI":"-1.54e-16","BCUT2D_MRLOW":"-1.174129438","BCUT2D_MWHI":"-1.16e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.218081758","BertzCT":"4432.488287","CHCl3_3DPSA":"104.0","Caco2":"","Chi0":"102.3923048","Chi0n":"97.13277132","Chi0v":"27.13277132","Chi1":"53.91303079","Chi1n":"48.94688083","Chi1v":"14.05245364","Chi2n":"9.599607156","Chi2v":"9.599607156","Chi3n":"5.914559436","Chi3v":"5.914559436","Chi4n":"3.684040628","Chi4v":"3.684040628","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"306.1318665","EState_VSA10":"28.86809672","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"67.16716925","ExactMolWt":"778.535684","FpDensityMorgan1":"0.714285714","FpDensityMorgan2":"1.267857143","FpDensityMorgan3":"1.875","FractionCSP3":"0.727272727","H2O_3DPSA":"106.0","HELM":"PEPTIDE2318{L.[Me_dL].[Me_Cha].L.[dP].[meF]}$PEPTIDE2318,PEPTIDE2318,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2318{L.[Me_dL].[Me_Cha].L.[dP].[meF]}$PEPTIDE2318,PEPTIDE2318,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"56","HeavyAtomMolWt":"708.52","ID":"2318","Ipc":"1.59e+42","Kappa1":"8.670830354","Kappa2":"20.45744558","Kappa3":"11.55785719","LabuteASA":"433.8539499","MDCK":"","MaxAbsEStateIndex":"17.32012758","MaxAbsPartialCharge":"0.342496076","MaxEStateIndex":"17.32012758","MaxPartialCharge":"0.245339747","MinAbsEStateIndex":"1.88871836","MinAbsPartialCharge":"0.245339747","MinEStateIndex":"-7.659829363","MinPartialCharge":"-0.342496076","MolLogP":"4.793","MolMR":"217.9734","MolWt":"779.08","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"2","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"2","NumSaturatedRings":"3","NumValenceElectrons":"312","Original_Name_in_Source_Literature":"1NMe3-3Cha6F(24)","PAMPA":"-7.55","PC1":"1.906451203","PC2":"0.031939578","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"103.1880707","PEOE_VSA7":"67.37683164","PEOE_VSA8":"111.930503","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-5.79","RRCK":"-5.79","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"124.8024891","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"153.6938063","SMR_VSA6":"27.42434039","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', 'Me_dL', 'Me_Cha', 'L', 'dP', 'meF']","Sequence_LogP":"[0.8193999999999995, 1.1616, 2.0859, 0.8193999999999995, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"209.9885599","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2318","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"626.3582227","VSA_EState10":"0.0","VSA_EState2":"90.70886754","VSA_EState3":"-5.897795802","VSA_EState4":"-2.873506434","VSA_EState5":"-54.81377236","VSA_EState6":"-54.77792945","VSA_EState7":"-74.91960065","VSA_EState8":"-59.78448556","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.350513275"},"row_index":23,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.23e-16","BCUT2D_CHGLO":"-2.830767688","BCUT2D_LOGPHI":"-2.81e-16","BCUT2D_LOGPLOW":"-2.878138194","BCUT2D_MRHI":"-1.9e-16","BCUT2D_MRLOW":"-1.174396643","BCUT2D_MWHI":"3.69e-16","BCUT2D_MWLOW":"-0.24918574","BalabanJ":"2.70175467","BertzCT":"4557.557513","CHCl3_3DPSA":"103.0","Caco2":"","Chi0":"102.8923048","Chi0n":"97.63277132","Chi0v":"27.63277132","Chi1":"54.41303079","Chi1n":"49.44688083","Chi1v":"14.55245364","Chi2n":"9.849607156","Chi2v":"9.849607156","Chi3n":"6.289559436","Chi3v":"6.289559436","Chi4n":"3.878138928","Chi4v":"3.878138928","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"311.546857","EState_VSA10":"30.23885528","EState_VSA11":"28.7672231","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":"790.535684","FpDensityMorgan1":"0.736842105","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.964912281","FractionCSP3":"0.733333333","H2O_3DPSA":"97.0","HELM":"PEPTIDE2319{L.[Me_dAbu].[Me_Cha].[Cha].[dP].[meF]}$PEPTIDE2319,PEPTIDE2319,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2319{L.[Me_dAbu].[Me_Cha].[Cha].[dP].[meF]}$PEPTIDE2319,PEPTIDE2319,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"57","HeavyAtomMolWt":"720.531","ID":"2319","Ipc":"1.9500000000000002e+42","Kappa1":"8.900145796","Kappa2":"20.64237934","Kappa3":"11.16356072","LabuteASA":"439.2130609","MDCK":"","MaxAbsEStateIndex":"17.1998932","MaxAbsPartialCharge":"0.3424957","MaxEStateIndex":"17.1998932","MaxPartialCharge":"0.245340122","MinAbsEStateIndex":"1.879900299","MinAbsPartialCharge":"0.245340122","MinEStateIndex":"-7.604325773","MinPartialCharge":"-0.3424957","MolLogP":"5.0812","MolMR":"220.5464","MolWt":"791.091","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"2","NumAliphaticHeterocycles":"2","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"15","NumSaturatedCarbocycles":"2","NumSaturatedHeterocycles":"2","NumSaturatedRings":"4","NumValenceElectrons":"316","Original_Name_in_Source_Literature":"1NMe3-2Abu34Cha6F(25)","PAMPA":"-7.84","PC1":"2.139764969","PC2":"0.311214506","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"114.4970189","PEOE_VSA7":"61.48287396","PEOE_VSA8":"111.930503","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-6.02","RRCK":"-6.02","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC[C@@H]1C(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"124.8024891","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"165.0027545","SMR_VSA6":"27.42434039","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', 'Me_dAbu', 'Me_Cha', 'Cha', 'dP', 'meF']","Sequence_LogP":"[0.8193999999999995, 0.5255000000000001, 2.0859, 1.7436999999999996, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"221.2975081","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2319","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"631.0701006","VSA_EState10":"0.0","VSA_EState2":"90.89413659","VSA_EState3":"-5.860048103","VSA_EState4":"-2.858398864","VSA_EState5":"-48.30375437","VSA_EState6":"-54.3892631","VSA_EState7":"-102.9886132","VSA_EState8":"-42.31415958","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.358087003"},"row_index":24,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.33e-16","BCUT2D_CHGLO":"-2.830850038","BCUT2D_LOGPHI":"-3.07e-16","BCUT2D_LOGPLOW":"-2.878740856","BCUT2D_MRHI":"-2.14e-16","BCUT2D_MRLOW":"-1.174396975","BCUT2D_MWHI":"-1.2e-17","BCUT2D_MWLOW":"-0.249284558","BalabanJ":"2.738764152","BertzCT":"4672.163279","CHCl3_3DPSA":"86.0","Caco2":"","Chi0":"105.3923048","Chi0n":"100.1327713","Chi0v":"28.13277132","Chi1":"55.66303079","Chi1n":"50.69688083","Chi1v":"14.80245364","Chi2n":"9.974607156","Chi2v":"9.974607156","Chi3n":"6.352059436","Chi3v":"6.352059436","Chi4n":"3.937339778","Chi4v":"3.937339778","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"317.9197819","EState_VSA10":"32.98037239","EState_VSA11":"28.7672231","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":"804.551334","FpDensityMorgan1":"0.74137931","FpDensityMorgan2":"1.344827586","FpDensityMorgan3":"1.982758621","FractionCSP3":"0.739130435","H2O_3DPSA":"86.0","HELM":"PEPTIDE2320{L.[Me_dNva].[Me_Cha].[Cha].[dP].[meF]}$PEPTIDE2320,PEPTIDE2320,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2320{L.[Me_dNva].[Me_Cha].[Cha].[dP].[meF]}$PEPTIDE2320,PEPTIDE2320,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"58","HeavyAtomMolWt":"732.542","ID":"2320","Ipc":"2.3100000000000003e+44","Kappa1":"8.99018129","Kappa2":"21.34159076","Kappa3":"11.40215482","LabuteASA":"448.387944","MDCK":"","MaxAbsEStateIndex":"17.3061895","MaxAbsPartialCharge":"0.3424957","MaxEStateIndex":"17.3061895","MaxPartialCharge":"0.245340122","MinAbsEStateIndex":"1.902296132","MinAbsPartialCharge":"0.245340122","MinEStateIndex":"-7.70357641","MinPartialCharge":"-0.3424957","MolLogP":"5.4713","MolMR":"225.1634","MolWt":"805.118","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"2","NumAliphaticHeterocycles":"2","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"2","NumSaturatedHeterocycles":"2","NumSaturatedRings":"4","NumValenceElectrons":"322","Original_Name_in_Source_Literature":"1NMe3-2Nva34Cha6F(26)","PAMPA":"","PC1":"1.819727959","PC2":"0.402698858","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"120.8699438","PEOE_VSA7":"61.48287396","PEOE_VSA8":"114.6720201","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-6.49","RRCK":"-6.49","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CCC[C@@H]1C(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"127.5440062","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"171.3756794","SMR_VSA6":"27.42434039","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', 'Me_dNva', 'Me_Cha', 'Cha', 'dP', 'meF']","Sequence_LogP":"[0.8193999999999995, 0.9156, 2.0859, 1.7436999999999996, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"230.4119501","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2320","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"650.5970724","VSA_EState10":"0.0","VSA_EState2":"91.36053431","VSA_EState3":"-5.956269168","VSA_EState4":"-2.891528795","VSA_EState5":"-48.89453028","VSA_EState6":"-55.08022993","VSA_EState7":"-110.1989933","VSA_EState8":"-42.43605526","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.321917741"},"row_index":25,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.81e-16","BCUT2D_CHGLO":"-2.830997312","BCUT2D_LOGPHI":"-2.97e-16","BCUT2D_LOGPLOW":"-2.880482162","BCUT2D_MRHI":"-2.44e-16","BCUT2D_MRLOW":"-1.174397987","BCUT2D_MWHI":"1.34e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.778389075","BertzCT":"4769.603695","CHCl3_3DPSA":"78.0","Caco2":"","Chi0":"107.8923048","Chi0n":"102.6327713","Chi0v":"28.63277132","Chi1":"56.91303079","Chi1n":"51.94688083","Chi1v":"15.05245364","Chi2n":"10.22460716","Chi2v":"10.22460716","Chi3n":"6.414559436","Chi3v":"6.414559436","Chi4n":"3.996540628","Chi4v":"3.996540628","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"324.2927068","EState_VSA10":"34.35113095","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"67.16716925","ExactMolWt":"818.5669841","FpDensityMorgan1":"0.677966102","FpDensityMorgan2":"1.237288136","FpDensityMorgan3":"1.86440678","FractionCSP3":"0.744680851","H2O_3DPSA":"81.0","HELM":"PEPTIDE2321{L.[Me_dL].[Me_Cha].[Cha].[dP].[meF]}$PEPTIDE2321,PEPTIDE2321,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2321{L.[Me_dL].[Me_Cha].[Cha].[dP].[meF]}$PEPTIDE2321,PEPTIDE2321,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"59","HeavyAtomMolWt":"744.553","ID":"2321","Ipc":"1.76e+45","Kappa1":"9.081229129","Kappa2":"21.52535307","Kappa3":"12.08617151","LabuteASA":"457.5628271","MDCK":"","MaxAbsEStateIndex":"17.5012658","MaxAbsPartialCharge":"0.3424957","MaxEStateIndex":"17.5012658","MaxPartialCharge":"0.245340122","MinAbsEStateIndex":"1.924691965","MinAbsPartialCharge":"0.245340122","MinEStateIndex":"-7.802827048","MinPartialCharge":"-0.3424957","MolLogP":"5.7173","MolMR":"229.7104","MolWt":"819.145","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"2","NumAliphaticHeterocycles":"2","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"2","NumSaturatedHeterocycles":"2","NumSaturatedRings":"4","NumValenceElectrons":"328","Original_Name_in_Source_Literature":"1NMe3-34Cha6F(27)","PAMPA":"-7.85","PC1":"1.244829755","PC2":"0.337321516","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"121.348911","PEOE_VSA7":"67.37683164","PEOE_VSA8":"117.4135372","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-6.96","RRCK":"-6.96","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](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"130.2855233","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"171.8546466","SMR_VSA6":"27.42434039","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', 'Me_dL', 'Me_Cha', 'Cha', 'dP', 'meF']","Sequence_LogP":"[0.8193999999999995, 1.1616, 2.0859, 1.7436999999999996, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"233.6324344","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2321","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"670.6969609","VSA_EState10":"0.0","VSA_EState2":"91.82693202","VSA_EState3":"-6.052490233","VSA_EState4":"-2.924658726","VSA_EState5":"-55.99996258","VSA_EState6":"-55.77119677","VSA_EState7":"-105.0050606","VSA_EState8":"-49.02052399","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.310139324"},"row_index":26,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.32e-16","BCUT2D_CHGLO":"-2.702792373","BCUT2D_LOGPHI":"-1.7e-16","BCUT2D_LOGPLOW":"-2.867350446","BCUT2D_MRHI":"2.79e-17","BCUT2D_MRLOW":"-1.134705375","BCUT2D_MWHI":"1.32e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.550552967","BertzCT":"3485.77863","CHCl3_3DPSA":"121.0","Caco2":"","Chi0":"82.59941163","Chi0n":"77.04101961","Chi0v":"23.04101961","Chi1":"43.95103559","Chi1n":"38.55925326","Chi1v":"11.75657778","Chi2n":"8.178731301","Chi2v":"8.178731301","Chi3n":"5.02981811","Chi3v":"5.02981811","Chi4n":"2.967032131","Chi4v":"2.967032131","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"249.4405699","EState_VSA10":"12.37791053","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":"61.78565965","ExactMolWt":"670.4053981","FpDensityMorgan1":"0.895833333","FpDensityMorgan2":"1.5","FpDensityMorgan3":"2.083333333","FractionCSP3":"0.657142857","H2O_3DPSA":"141.0","HELM":"PEPTIDE2322{L.[Me_dA].[meA].L.[dP].[meY]}$PEPTIDE2322,PEPTIDE2322,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2322{L.[Me_dA].[meA].L.[dP].[meY]}$PEPTIDE2322,PEPTIDE2322,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"48","HeavyAtomMolWt":"616.42","ID":"2322","Ipc":"1.7600000000000001e+28","Kappa1":"8.071612888","Kappa2":"16.29525404","Kappa3":"9.044373492","LabuteASA":"359.9766781","MDCK":"","MaxAbsEStateIndex":"16.28070328","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.28070328","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.737210138","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.751151843","MinPartialCharge":"-0.507966645","MolLogP":"1.5219","MolMR":"180.3392","MolWt":"670.852","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":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"266","Original_Name_in_Source_Literature":"1NMe3-23Ala(28)","PAMPA":"-5.49","PC1":"4.687233873","PC2":"-1.21507353","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":"39.49240588","PEOE_VSA7":"68.63168812","PEOE_VSA8":"89.99836609","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.66","RRCK":"-5.66","R_Caco2":"","R_MDCK":"","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](C)N(C)C(=O)[C@@H](C)N(C)C1=O","SMR_VSA1":"106.6084018","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"11.78791537","SMR_VSA5":"109.083332","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Me_dA', 'meA', 'L', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.1353999999999999, 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":"11.78791537","SlogP_VSA5":"142.0751902","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2322","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"466.804045","VSA_EState10":"0.0","VSA_EState2":"86.54750124","VSA_EState3":"-1.139666547","VSA_EState4":"-2.695309393","VSA_EState5":"-39.35870366","VSA_EState6":"-47.99121298","VSA_EState7":"-29.88746996","VSA_EState8":"-56.02918371","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":"0.414003425"},"row_index":27,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.87e-16","BCUT2D_CHGLO":"-2.706062365","BCUT2D_LOGPHI":"-2e-16","BCUT2D_LOGPLOW":"-2.869230336","BCUT2D_MRHI":"-4.58e-17","BCUT2D_MRLOW":"-1.134708342","BCUT2D_MWHI":"1.57e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.607667225","BertzCT":"3596.585581","CHCl3_3DPSA":"123.0","Caco2":"","Chi0":"85.09941163","Chi0n":"79.54101961","Chi0v":"23.54101961","Chi1":"45.20103559","Chi1n":"39.80925326","Chi1v":"12.00657778","Chi2n":"8.303731301","Chi2v":"8.303731301","Chi3n":"5.148219809","Chi3v":"5.148219809","Chi4n":"3.076400198","Chi4v":"3.076400198","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"255.8134948","EState_VSA10":"15.11942764","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":"61.78565965","ExactMolWt":"684.4210481","FpDensityMorgan1":"0.918367347","FpDensityMorgan2":"1.530612245","FpDensityMorgan3":"2.102040816","FractionCSP3":"0.666666667","H2O_3DPSA":"125.0","HELM":"PEPTIDE2323{L.[Me_dA].[Me_Abu].L.[dP].[meY]}$PEPTIDE2323,PEPTIDE2323,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2323{L.[Me_dA].[Me_Abu].L.[dP].[meY]}$PEPTIDE2323,PEPTIDE2323,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"49","HeavyAtomMolWt":"628.431","ID":"2323","Ipc":"2.8699999999999998e+31","Kappa1":"8.148591732","Kappa2":"16.97804759","Kappa3":"9.508552543","LabuteASA":"369.1515612","MDCK":"","MaxAbsEStateIndex":"16.35073187","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.35073187","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.755098557","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.817355546","MinPartialCharge":"-0.507966645","MolLogP":"1.912","MolMR":"184.9562","MolWt":"684.879","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":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"272","Original_Name_in_Source_Literature":"1NMe3-2Ala3Abu(29)","PAMPA":"-5.38","PC1":"4.417794254","PC2":"-1.143509157","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":"46.344298","PEOE_VSA7":"68.1527209","PEOE_VSA8":"92.7398832","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.35","RRCK":"-5.35","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N1C","SMR_VSA1":"109.3499189","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"11.78791537","SMR_VSA5":"115.4562569","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Me_dA', 'Me_Abu', 'L', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 0.5255000000000001, 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":"11.78791537","SlogP_VSA5":"151.1896322","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2323","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"485.7721609","VSA_EState10":"0.0","VSA_EState2":"87.19020569","VSA_EState3":"-1.277438012","VSA_EState4":"-2.720621184","VSA_EState5":"-40.02560302","VSA_EState6":"-48.78615438","VSA_EState7":"-36.24709073","VSA_EState8":"-56.40545922","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":"0.39583787"},"row_index":28,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.27e-16","BCUT2D_CHGLO":"-2.710986921","BCUT2D_LOGPHI":"-2.25e-16","BCUT2D_LOGPLOW":"-2.871279044","BCUT2D_MRHI":"-4.78e-17","BCUT2D_MRLOW":"-1.134711689","BCUT2D_MWHI":"5.69e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.673866657","BertzCT":"3707.819396","CHCl3_3DPSA":"124.0","Caco2":"","Chi0":"87.59941163","Chi0n":"82.04101961","Chi0v":"24.04101961","Chi1":"46.45103559","Chi1n":"41.05925326","Chi1v":"12.25657778","Chi2n":"8.428731301","Chi2v":"8.428731301","Chi3n":"5.266621508","Chi3v":"5.266621508","Chi4n":"3.185768265","Chi4v":"3.185768265","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"262.1864197","EState_VSA10":"19.27278683","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":"60.37381757","ExactMolWt":"698.4366982","FpDensityMorgan1":"0.86","FpDensityMorgan2":"1.42","FpDensityMorgan3":"2.0","FractionCSP3":"0.675675676","H2O_3DPSA":"120.0","HELM":"PEPTIDE2324{L.[Me_dAbu].[Me_Abu].L.[dP].[meY]}$PEPTIDE2324,PEPTIDE2324,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2324{L.[Me_dAbu].[Me_Abu].L.[dP].[meY]}$PEPTIDE2324,PEPTIDE2324,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"50","HeavyAtomMolWt":"640.442","ID":"2324","Ipc":"1.17e+33","Kappa1":"8.227656549","Kappa2":"17.66844112","Kappa3":"9.539063058","LabuteASA":"378.3264443","MDCK":"","MaxAbsEStateIndex":"16.4485442","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.4485442","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.780410349","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.942780716","MinPartialCharge":"-0.507966645","MolLogP":"2.3021","MolMR":"189.5732","MolWt":"698.906","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":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"278","Original_Name_in_Source_Literature":"1NMe3-23Abu(30)","PAMPA":"-5.1","PC1":"3.964661331","PC2":"-1.001448077","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":"53.19619012","PEOE_VSA7":"67.67375369","PEOE_VSA8":"95.48140031","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.78","RRCK":"-4.78","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC)C(=O)N1C","SMR_VSA1":"112.091436","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"11.78791537","SMR_VSA5":"121.8291818","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Me_dAbu', 'Me_Abu', 'L', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 0.5255000000000001, 0.5255000000000001, 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":"11.78791537","SlogP_VSA5":"160.3040742","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2324","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"505.0245922","VSA_EState10":"0.0","VSA_EState2":"87.81264172","VSA_EState3":"-1.394961219","VSA_EState4":"-2.759073893","VSA_EState5":"-40.69992576","VSA_EState6":"-49.62031883","VSA_EState7":"-42.86288522","VSA_EState8":"-56.75006898","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":"0.375882298"},"row_index":29,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.15e-16","BCUT2D_CHGLO":"-2.720467805","BCUT2D_LOGPHI":"-1.83e-16","BCUT2D_LOGPLOW":"-2.871805131","BCUT2D_MRHI":"-7.71e-17","BCUT2D_MRLOW":"-1.135667302","BCUT2D_MWHI":"8.74e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.698464359","BertzCT":"3801.960284","CHCl3_3DPSA":"121.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.70103559","Chi1n":"42.30925326","Chi1v":"12.50657778","Chi2n":"8.678731301","Chi2v":"8.678731301","Chi3n":"5.273219809","Chi3v":"5.273219809","Chi4n":"3.194801897","Chi4v":"3.194801897","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"268.5593446","EState_VSA10":"22.01430394","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":"60.37381757","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.843137255","FpDensityMorgan2":"1.411764706","FpDensityMorgan3":"1.980392157","FractionCSP3":"0.684210526","H2O_3DPSA":"123.0","HELM":"PEPTIDE2325{L.[Me_dA].[meL].L.[dP].[meY]}$PEPTIDE2325,PEPTIDE2325,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2325{L.[Me_dA].[meL].L.[dP].[meY]}$PEPTIDE2325,PEPTIDE2325,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"2325","Ipc":"7.44e+33","Kappa1":"8.308622705","Kappa2":"17.85842563","Kappa3":"10.44532482","LabuteASA":"387.5013274","MDCK":"","MaxAbsEStateIndex":"16.49240279","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.49240279","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.787352071","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.07329143","MinPartialCharge":"-0.507966645","MolLogP":"2.5481","MolMR":"194.1202","MolWt":"712.933","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":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"1NMe3-2Ala(31)","PAMPA":"-5.26","PC1":"3.512453171","PC2":"-1.102495398","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":"53.19619012","PEOE_VSA7":"74.04667859","PEOE_VSA8":"98.22291743","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.92","RRCK":"-4.92","R_Caco2":"","R_MDCK":"","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](C)N(C)C1=O","SMR_VSA1":"114.8329532","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"122.308149","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Me_dA', 'meL', 'L', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 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":"17.68187306","SlogP_VSA5":"163.5245585","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2325","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"523.7783257","VSA_EState10":"0.0","VSA_EState2":"88.15258911","VSA_EState3":"-1.501192523","VSA_EState4":"-2.765412851","VSA_EState5":"-47.19227634","VSA_EState6":"-50.05809321","VSA_EState7":"-37.32513195","VSA_EState8":"-63.08880796","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":"0.373767819"},"row_index":30,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.34e-16","BCUT2D_CHGLO":"-2.724613892","BCUT2D_LOGPHI":"-1.49e-16","BCUT2D_LOGPLOW":"-2.872098063","BCUT2D_MRHI":"-9.5e-17","BCUT2D_MRLOW":"-1.135778192","BCUT2D_MWHI":"5.74e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.716350761","BertzCT":"3801.960284","CHCl3_3DPSA":"108.0","Caco2":"","Chi0":"90.09941163","Chi0n":"84.54101961","Chi0v":"24.54101961","Chi1":"47.70103559","Chi1n":"42.30925326","Chi1v":"12.50657778","Chi2n":"8.678731301","Chi2v":"8.678731301","Chi3n":"5.273219809","Chi3v":"5.273219809","Chi4n":"3.194801897","Chi4v":"3.194801897","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"268.5593446","EState_VSA10":"22.01430394","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":"60.37381757","ExactMolWt":"712.4523483","FpDensityMorgan1":"0.843137255","FpDensityMorgan2":"1.431372549","FpDensityMorgan3":"2.019607843","FractionCSP3":"0.684210526","H2O_3DPSA":"106.0","HELM":"PEPTIDE2326{L.[Me_dL].[meA].L.[dP].[meY]}$PEPTIDE2326,PEPTIDE2326,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2326{L.[Me_dL].[meA].L.[dP].[meY]}$PEPTIDE2326,PEPTIDE2326,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"2326","Ipc":"4.0900000000000003e+34","Kappa1":"8.308622705","Kappa2":"17.85842563","Kappa3":"10.44532482","LabuteASA":"387.5013274","MDCK":"","MaxAbsEStateIndex":"16.63259641","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.63259641","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.807313596","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.180016567","MinPartialCharge":"-0.507966645","MolLogP":"2.5481","MolMR":"194.1202","MolWt":"712.933","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":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"284","Original_Name_in_Source_Literature":"1NMe3-3Ala(32)","PAMPA":"-5.03","PC1":"3.426665978","PC2":"-1.110082476","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":"53.19619012","PEOE_VSA7":"74.04667859","PEOE_VSA8":"98.22291743","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.19","RRCK":"-5.19","R_Caco2":"","R_MDCK":"","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](C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"114.8329532","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"122.308149","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['RRCK']]","Same_Peptides_ID":"[36]","Same_Peptides_Permeability":"[['-5.26']]","Same_Peptides_Source":"['2012_Rand']","Sequence":"['L', 'Me_dL', 'meA', 'L', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 1.1616, 0.1353999999999999, 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":"17.68187306","SlogP_VSA5":"163.5245585","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"36","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"524.0940749","VSA_EState10":"0.0","VSA_EState2":"88.10273269","VSA_EState3":"-1.451476877","VSA_EState4":"-2.800021964","VSA_EState5":"-47.27036256","VSA_EState6":"-50.16251942","VSA_EState7":"-37.35027257","VSA_EState8":"-63.16215421","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":"0.373767819"},"row_index":31,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.23e-16","BCUT2D_CHGLO":"-2.72443544","BCUT2D_LOGPHI":"-2.15e-16","BCUT2D_LOGPLOW":"-2.873827267","BCUT2D_MRHI":"-1.17e-16","BCUT2D_MRLOW":"-1.135669326","BCUT2D_MWHI":"6.95e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.7685071","BertzCT":"3914.01822","CHCl3_3DPSA":"116.0","Caco2":"","Chi0":"92.59941163","Chi0n":"87.04101961","Chi0v":"25.04101961","Chi1":"48.95103559","Chi1n":"43.55925326","Chi1v":"12.75657778","Chi2n":"8.803731301","Chi2v":"8.803731301","Chi3n":"5.391621508","Chi3v":"5.391621508","Chi4n":"3.304169965","Chi4v":"3.304169965","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"274.9322695","EState_VSA10":"22.01430394","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":"63.11533468","ExactMolWt":"726.4679983","FpDensityMorgan1":"0.826923077","FpDensityMorgan2":"1.384615385","FpDensityMorgan3":"1.961538462","FractionCSP3":"0.692307692","H2O_3DPSA":"114.0","HELM":"PEPTIDE2327{L.[Me_dAbu].[meL].L.[dP].[meY]}$PEPTIDE2327,PEPTIDE2327,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2327{L.[Me_dAbu].[meL].L.[dP].[meY]}$PEPTIDE2327,PEPTIDE2327,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"52","HeavyAtomMolWt":"664.464","ID":"2327","Ipc":"2.6299999999999998e+35","Kappa1":"8.391326645","Kappa2":"18.55095321","Kappa3":"10.46646001","LabuteASA":"396.6762105","MDCK":"","MaxAbsEStateIndex":"16.57250504","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.57250504","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.812663863","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.1987166","MinPartialCharge":"-0.507966645","MolLogP":"2.9382","MolMR":"198.7372","MolWt":"726.96","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":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"290","Original_Name_in_Source_Literature":"1NMe3-2Abu(33)","PAMPA":"-5.09","PC1":"3.148404686","PC2":"-1.026151162","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":"60.04808224","PEOE_VSA7":"73.56771137","PEOE_VSA8":"100.9644345","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.79","RRCK":"-4.79","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"117.5744703","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"128.6810739","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Me_dAbu', 'meL', 'L', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 0.5255000000000001, 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":"17.68187306","SlogP_VSA5":"172.6390005","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2327","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"543.2955719","VSA_EState10":"0.0","VSA_EState2":"88.77502515","VSA_EState3":"-1.61871573","VSA_EState4":"-2.80386556","VSA_EState5":"-47.94689422","VSA_EState6":"-50.89225765","VSA_EState7":"-44.10151673","VSA_EState8":"-63.45734711","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":"0.353075533"},"row_index":32,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.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":"120.0","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":"118.0","HELM":"PEPTIDE2328{L.[Me_dL].[meL].L.[dP].[meY]}$PEPTIDE2328,PEPTIDE2328,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2328{L.[Me_dL].[meL].L.[dP].[meY]}$PEPTIDE2328,PEPTIDE2328,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"54","HeavyAtomMolWt":"688.486","ID":"2328","Ipc":"5.2000000000000006e+38","Kappa1":"8.561382025","Kappa2":"19.43396197","Kappa3":"11.42697649","LabuteASA":"415.0259768","MDCK":"","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":"1NMe3-6Tyr(34)","PAMPA":"-5.52","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":"","Permeability":"-4.88","RRCK":"-4.88","R_Caco2":"","R_MDCK":"","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', 'MDCK'], ['PAMPA', 'Caco2'], ['PAMPA'], ['PAMPA', 'Caco2'], ['PAMPA']]","Same_Peptides_ID":"[25, 32, 980, 999, 1018, 1027, 1030, 1056, 1827]","Same_Peptides_Permeability":"[['-5.31'], ['-5.31', '-5.31'], ['-5.52', '-5.31'], ['-4.75'], ['-4.50', '-4.96'], ['-4.40', '-4.70'], ['-6.00'], ['-6.24', '-4.80'], ['-6.40']]","Same_Peptides_Source":"['2011_White', '2012_Rand', '2015_Bockus_1', '2015_Hewitt', '2015_Lewis', '2015_Marelli', '2015_Nielsen', '2015_Wang', '2016_Hickey']","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":"2018_Naylor","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":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":33,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.54e-16","BCUT2D_CHGLO":"-2.721450599","BCUT2D_LOGPHI":"-9.4e-17","BCUT2D_LOGPLOW":"-2.875427997","BCUT2D_MRHI":"-3.87e-17","BCUT2D_MRLOW":"-1.135659322","BCUT2D_MWHI":"1.4e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.168131695","BertzCT":"4407.133439","CHCl3_3DPSA":"121.0","Caco2":"","Chi0":"97.56351324","Chi0n":"91.54101961","Chi0v":"27.54101961","Chi1":"52.37646207","Chi1n":"46.05925326","Chi1v":"14.25657778","Chi2n":"9.803731301","Chi2v":"9.803731301","Chi3n":"6.016621508","Chi3v":"6.016621508","Chi4n":"3.735071664","Chi4v":"3.735071664","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"303.8559225","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":"63.11533468","ExactMolWt":"788.4836484","FpDensityMorgan1":"0.736842105","FpDensityMorgan2":"1.263157895","FpDensityMorgan3":"1.859649123","FractionCSP3":"0.590909091","H2O_3DPSA":"123.0","HELM":"PEPTIDE2329{L.[Me_dF].[meL].L.[dP].[meY]}$PEPTIDE2329,PEPTIDE2329,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2329{L.[Me_dF].[meL].L.[dP].[meY]}$PEPTIDE2329,PEPTIDE2329,1:R1-6:R2$$$","HallKierAlpha":"-4.94","HeavyAtomCount":"57","HeavyAtomMolWt":"724.519","ID":"2329","Ipc":"2.84e+39","Kappa1":"9.57489518","Kappa2":"19.96325386","Kappa3":"11.57059312","LabuteASA":"428.1783036","MDCK":"","MaxAbsEStateIndex":"17.13724225","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.13724225","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.829743052","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.263150599","MinPartialCharge":"-0.507966645","MolLogP":"3.7709","MolMR":"218.5922","MolWt":"789.031","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"312","Original_Name_in_Source_Literature":"1NMe3-2F(35)","PAMPA":"-5.8","PC1":"2.63418008","PC2":"0.459112227","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":"83.40828366","PEOE_VSA7":"72.75823796","PEOE_VSA8":"103.2250838","PEOE_VSA9":"20.56137834","PSA":"","Permeability":"-5.16","RRCK":"-5.16","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","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](Cc2ccccc2)N(C)C1=O","SMR_VSA1":"120.3159874","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"121.8291818","SMR_VSA6":"27.42434039","SMR_VSA7":"65.50867135","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Me_dF', 'meL', 'L', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 1.3581999999999996, 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":"41.51307291","SlogP_VSA4":"17.68187306","SlogP_VSA5":"167.7191521","SlogP_VSA6":"54.38176837","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2329","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"569.9845133","VSA_EState10":"0.0","VSA_EState2":"90.702285","VSA_EState3":"-1.60704857","VSA_EState4":"-5.760270022","VSA_EState5":"-48.22978226","VSA_EState6":"-62.65342012","VSA_EState7":"-44.25187122","VSA_EState8":"-58.18440616","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.330803581"},"row_index":34,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.36e-16","BCUT2D_CHGLO":"-2.82634184","BCUT2D_LOGPHI":"-2.68e-16","BCUT2D_LOGPLOW":"-2.878664481","BCUT2D_MRHI":"-1.07e-16","BCUT2D_MRLOW":"-1.174129446","BCUT2D_MWHI":"1.13e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.222441745","BertzCT":"4455.918792","CHCl3_3DPSA":"109.0","Caco2":"","Chi0":"103.0994116","Chi0n":"97.54101961","Chi0v":"27.54101961","Chi1":"54.45103559","Chi1n":"49.05925326","Chi1v":"14.25657778","Chi2n":"9.803731301","Chi2v":"9.803731301","Chi3n":"6.016621508","Chi3v":"6.016621508","Chi4n":"3.735071664","Chi4v":"3.735071664","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"305.8389596","EState_VSA10":"30.23885528","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":"794.5305986","FpDensityMorgan1":"0.754385965","FpDensityMorgan2":"1.315789474","FpDensityMorgan3":"1.912280702","FractionCSP3":"0.727272727","H2O_3DPSA":"114.0","HELM":"PEPTIDE2330{L.[Me_dL].[Me_Cha].L.[dP].[meY]}$PEPTIDE2330,PEPTIDE2330,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2330{L.[Me_dL].[Me_Cha].L.[dP].[meY]}$PEPTIDE2330,PEPTIDE2330,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"57","HeavyAtomMolWt":"724.519","ID":"2330","Ipc":"9.849999999999999e+41","Kappa1":"8.967169427","Kappa2":"20.50328587","Kappa3":"11.94240242","LabuteASA":"438.7348539","MDCK":"","MaxAbsEStateIndex":"17.33460675","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.33460675","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.884088731","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.666945767","MinPartialCharge":"-0.507966645","MolLogP":"4.4986","MolMR":"219.6382","MolWt":"795.079","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"2","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"2","NumSaturatedRings":"3","NumValenceElectrons":"318","Original_Name_in_Source_Literature":"1NMe3-3Cha6Y(36)","PAMPA":"-6.18","PC1":"1.137517407","PC2":"-0.753340076","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":"85.06081463","PEOE_VSA7":"79.46166906","PEOE_VSA8":"111.930503","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.63","RRCK":"-5.63","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","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](CC2CCCCC2)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"128.5405387","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"153.6938063","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"[['RRCK']]","Same_Peptides_ID":"[43]","Same_Peptides_Permeability":"[['-6.74']]","Same_Peptides_Source":"['2012_Rand']","Sequence":"['L', 'Me_dL', 'Me_Cha', 'L', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 1.1616, 2.0859, 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":"208.6178014","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"43","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"626.4044527","VSA_EState10":"0.0","VSA_EState2":"90.81308168","VSA_EState3":"-1.95084566","VSA_EState4":"-2.906099027","VSA_EState5":"-56.79745965","VSA_EState6":"-53.13930629","VSA_EState7":"-75.04223132","VSA_EState8":"-59.88159248","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":"0.314806157"},"row_index":35,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.72e-16","BCUT2D_CHGLO":"-2.830767664","BCUT2D_LOGPHI":"-2.53e-16","BCUT2D_LOGPLOW":"-2.878135378","BCUT2D_MRHI":"-1.31e-16","BCUT2D_MRLOW":"-1.174396643","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.24918574","BalabanJ":"2.705469387","BertzCT":"4581.060501","CHCl3_3DPSA":"111.0","Caco2":"","Chi0":"103.5994116","Chi0n":"98.04101961","Chi0v":"28.04101961","Chi1":"54.95103559","Chi1n":"49.55925326","Chi1v":"14.75657778","Chi2n":"10.0537313","Chi2v":"10.0537313","Chi3n":"6.391621508","Chi3v":"6.391621508","Chi4n":"3.929169965","Chi4v":"3.929169965","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"311.2539501","EState_VSA10":"30.23885528","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":"806.5305986","FpDensityMorgan1":"0.775862069","FpDensityMorgan2":"1.379310345","FpDensityMorgan3":"2.0","FractionCSP3":"0.733333333","H2O_3DPSA":"111.0","HELM":"PEPTIDE2331{L.[Me_dAbu].[Me_Cha].[Cha].[dP].[meY]}$PEPTIDE2331,PEPTIDE2331,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2331{L.[Me_dAbu].[Me_Cha].[Cha].[dP].[meY]}$PEPTIDE2331,PEPTIDE2331,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"58","HeavyAtomMolWt":"736.53","ID":"2331","Ipc":"1.14e+43","Kappa1":"9.198079209","Kappa2":"20.69248334","Kappa3":"11.10593246","LabuteASA":"444.0939649","MDCK":"","MaxAbsEStateIndex":"17.21267299","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.21267299","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.875270669","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.611442176","MinPartialCharge":"-0.507966645","MolLogP":"4.7868","MolMR":"222.2112","MolWt":"807.09","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"2","NumAliphaticHeterocycles":"2","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"2","NumSaturatedHeterocycles":"2","NumSaturatedRings":"4","NumValenceElectrons":"322","Original_Name_in_Source_Literature":"1NMe3-2Abu34Cha6Y(37)","PAMPA":"-6.67","PC1":"1.372497482","PC2":"-0.483303432","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":"96.36976278","PEOE_VSA7":"73.56771137","PEOE_VSA8":"111.930503","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.9","RRCK":"-5.9","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC[C@@H]1C(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"128.5405387","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"165.0027545","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Me_dAbu', 'Me_Cha', 'Cha', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 0.5255000000000001, 2.0859, 1.7436999999999996, 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":"17.68187306","SlogP_VSA5":"219.9267495","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2331","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"631.1127113","VSA_EState10":"0.0","VSA_EState2":"90.99835073","VSA_EState3":"-1.905185734","VSA_EState4":"-2.890991457","VSA_EState5":"-50.27064182","VSA_EState6":"-52.75945801","VSA_EState7":"-103.1440024","VSA_EState8":"-42.39078266","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":"0.323959213"},"row_index":36,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.7e-16","BCUT2D_CHGLO":"-2.830850013","BCUT2D_LOGPHI":"-2.69e-16","BCUT2D_LOGPLOW":"-2.878738087","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.174396975","BCUT2D_MWHI":"3.03e-16","BCUT2D_MWLOW":"-0.249284558","BalabanJ":"2.742554709","BertzCT":"4695.759674","CHCl3_3DPSA":"117.0","Caco2":"","Chi0":"106.0994116","Chi0n":"100.5410196","Chi0v":"28.54101961","Chi1":"56.20103559","Chi1n":"50.80925326","Chi1v":"15.00657778","Chi2n":"10.1787313","Chi2v":"10.1787313","Chi3n":"6.454121508","Chi3v":"6.454121508","Chi4n":"3.988370814","Chi4v":"3.988370814","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"317.626875","EState_VSA10":"32.98037239","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":"820.5462486","FpDensityMorgan1":"0.779661017","FpDensityMorgan2":"1.389830508","FpDensityMorgan3":"2.016949153","FractionCSP3":"0.739130435","H2O_3DPSA":"117.0","HELM":"PEPTIDE2332{L.[Me_dNva].[Me_Cha].[Cha].[dP].[meY]}$PEPTIDE2332,PEPTIDE2332,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2332{L.[Me_dNva].[Me_Cha].[Cha].[dP].[meY]}$PEPTIDE2332,PEPTIDE2332,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"59","HeavyAtomMolWt":"748.541","ID":"2332","Ipc":"3.2400000000000002e+44","Kappa1":"9.285952924","Kappa2":"21.38592945","Kappa3":"11.77719871","LabuteASA":"453.268848","MDCK":"","MaxAbsEStateIndex":"17.31896929","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.31896929","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.897666502","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.710692814","MinPartialCharge":"-0.507966645","MolLogP":"5.1769","MolMR":"226.8282","MolWt":"821.117","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"2","NumAliphaticHeterocycles":"2","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"2","NumSaturatedHeterocycles":"2","NumSaturatedRings":"4","NumValenceElectrons":"328","Original_Name_in_Source_Literature":"1NMe3-2Nva34Cha6Y(38)","PAMPA":"-7.18","PC1":"1.061010612","PC2":"-0.392058397","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":"102.7426877","PEOE_VSA7":"73.56771137","PEOE_VSA8":"114.6720201","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.22","RRCK":"-6.22","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CCC[C@@H]1C(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"131.2820558","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"171.3756794","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Me_dNva', 'Me_Cha', 'Cha', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 0.9156, 2.0859, 1.7436999999999996, 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":"17.68187306","SlogP_VSA5":"229.0411915","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2332","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"650.647722","VSA_EState10":"0.0","VSA_EState2":"91.46474844","VSA_EState3":"-2.002329296","VSA_EState4":"-2.924121388","VSA_EState5":"-50.88381357","VSA_EState6":"-53.42802901","VSA_EState7":"-110.3623642","VSA_EState8":"-42.51181297","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":"0.29368549"},"row_index":37,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.78e-16","BCUT2D_CHGLO":"-2.830997287","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.880479528","BCUT2D_MRHI":"-2.31e-16","BCUT2D_MRLOW":"-1.174397987","BCUT2D_MWHI":"3.6e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.782210743","BertzCT":"4793.291518","CHCl3_3DPSA":"127.0","Caco2":"","Chi0":"108.5994116","Chi0n":"103.0410196","Chi0v":"29.04101961","Chi1":"57.45103559","Chi1n":"52.05925326","Chi1v":"15.25657778","Chi2n":"10.4287313","Chi2v":"10.4287313","Chi3n":"6.516621508","Chi3v":"6.516621508","Chi4n":"4.047571664","Chi4v":"4.047571664","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"323.9997999","EState_VSA10":"34.35113095","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":"67.22761035","ExactMolWt":"834.5618987","FpDensityMorgan1":"0.716666667","FpDensityMorgan2":"1.283333333","FpDensityMorgan3":"1.9","FractionCSP3":"0.744680851","H2O_3DPSA":"128.0","HELM":"PEPTIDE2333{L.[Me_dL].[Me_Cha].[Cha].[dP].[meY]}$PEPTIDE2333,PEPTIDE2333,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2333{L.[Me_dL].[Me_Cha].[Cha].[dP].[meY]}$PEPTIDE2333,PEPTIDE2333,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"60","HeavyAtomMolWt":"760.552","ID":"2333","Ipc":"1.28e+46","Kappa1":"9.3749389","Kappa2":"21.57387364","Kappa3":"12.01811491","LabuteASA":"462.4437311","MDCK":"","MaxAbsEStateIndex":"17.51574497","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.51574497","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.920062336","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.809943452","MinPartialCharge":"-0.507966645","MolLogP":"5.4229","MolMR":"231.3752","MolWt":"835.144","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"3","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"2","NumAliphaticHeterocycles":"2","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"2","NumSaturatedHeterocycles":"2","NumSaturatedRings":"4","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"1NMe3-34Cha6Y(39)","PAMPA":"-7.13","PC1":"0.490085672","PC2":"-0.458177176","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":"103.2216549","PEOE_VSA7":"79.46166906","PEOE_VSA8":"117.4135372","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.5","RRCK":"-6.5","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"134.0235729","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"171.8546466","SMR_VSA6":"27.42434039","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Me_dL', 'Me_Cha', 'Cha', 'dP', 'meY']","Sequence_LogP":"[0.8193999999999995, 1.1616, 2.0859, 1.7436999999999996, 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":"232.2616759","SlogP_VSA6":"24.16967483","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2333","TPSA":"159.67","T_PAMPA":"","VSA_EState1":"670.7556494","VSA_EState10":"0.0","VSA_EState2":"91.93114615","VSA_EState3":"-2.099472857","VSA_EState4":"-2.957251319","VSA_EState5":"-58.01962347","VSA_EState6":"-54.09660001","VSA_EState7":"-105.1604498","VSA_EState8":"-49.1033981","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":"0.283989177"},"row_index":38,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.16e-16","BCUT2D_CHGLO":"-2.690372723","BCUT2D_LOGPHI":"-7.86e-17","BCUT2D_LOGPLOW":"-2.884298766","BCUT2D_MRHI":"-1.58e-16","BCUT2D_MRLOW":"-1.134688962","BCUT2D_MWHI":"1.48e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.274666664","BertzCT":"3150.433611","CHCl3_3DPSA":"144.0","Caco2":"","Chi0":"74.39230485","Chi0n":"69.13277132","Chi0v":"21.13277132","Chi1":"39.77905619","Chi1n":"34.61770122","Chi1v":"10.88163324","Chi2n":"7.303786763","Chi2v":"7.303786763","Chi3n":"4.287710103","Chi3v":"4.287710103","Chi4n":"2.585732376","Chi4v":"2.585732376","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"230.035707","EState_VSA10":"13.01908852","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"57.77727697","ExactMolWt":"612.3635333","FpDensityMorgan1":"0.840909091","FpDensityMorgan2":"1.386363636","FpDensityMorgan3":"2.022727273","FractionCSP3":"0.625","H2O_3DPSA":"144.0","HELM":"PEPTIDE2334{L.[dA].A.L.[dP].F}$PEPTIDE2334,PEPTIDE2334,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2334{L.[dA].A.L.[dP].F}$PEPTIDE2334,PEPTIDE2334,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"44","HeavyAtomMolWt":"564.388","ID":"2334","Ipc":"2.38e+23","Kappa1":"7.527360472","Kappa2":"15.67145999","Kappa3":"9.520278302","LabuteASA":"327.1153801","MDCK":"","MaxAbsEStateIndex":"15.75245571","MaxAbsPartialCharge":"0.342816101","MaxEStateIndex":"15.75245571","MaxPartialCharge":"0.245339623","MinAbsEStateIndex":"1.621450964","MinAbsPartialCharge":"0.245339623","MinEStateIndex":"-6.330602184","MinPartialCharge":"-0.342816101","MolLogP":"0.7897","MolMR":"164.7925","MolWt":"612.772","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"5","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"12","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"242","Original_Name_in_Source_Literature":"1NMe3perNH-23Ala6F(40)","PAMPA":"-6.14","PC1":"5.648322931","PC2":"-0.667267829","PEOE_VSA1":"31.4489765","PEOE_VSA10":"36.10735481","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"56.5468507","PEOE_VSA8":"56.73405838","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-5.58","RRCK":"-5.58","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","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](C)NC1=O","SMR_VSA1":"94.76905141","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.4489765","SMR_VSA4":"11.78791537","SMR_VSA5":"109.083332","SMR_VSA6":"6.496859684","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', 'dA', 'A', 'L', 'dP', 'F']","Sequence_LogP":"[0.8193999999999995, -0.2068000000000003, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998, 1.0159999999999998]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"82.9472026","SlogP_VSA3":"35.14014801","SlogP_VSA4":"11.78791537","SlogP_VSA5":"131.1091217","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2334","TPSA":"165.81","T_PAMPA":"","VSA_EState1":"409.1607942","VSA_EState10":"0.0","VSA_EState2":"90.05203681","VSA_EState3":"-11.26076716","VSA_EState4":"-2.448105388","VSA_EState5":"-35.11275574","VSA_EState6":"-46.1825055","VSA_EState7":"-28.39787439","VSA_EState8":"-36.81082285","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.318687704"},"row_index":39,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.5e-16","BCUT2D_CHGLO":"-2.692631579","BCUT2D_LOGPHI":"-1.48e-16","BCUT2D_LOGPLOW":"-2.886840859","BCUT2D_MRHI":"-1.54e-16","BCUT2D_MRLOW":"-1.134691419","BCUT2D_MWHI":"1.08e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.33392386","BertzCT":"3259.767","CHCl3_3DPSA":"127.0","Caco2":"","Chi0":"76.89230485","Chi0n":"71.63277132","Chi0v":"21.63277132","Chi1":"41.02905619","Chi1n":"35.86770122","Chi1v":"11.13163324","Chi2n":"7.428786763","Chi2v":"7.428786763","Chi3n":"4.406111802","Chi3v":"4.406111802","Chi4n":"2.667149593","Chi4v":"2.667149593","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"236.4086319","EState_VSA10":"8.224551337","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"60.51879408","ExactMolWt":"626.3791833","FpDensityMorgan1":"0.866666667","FpDensityMorgan2":"1.466666667","FpDensityMorgan3":"2.133333333","FractionCSP3":"0.636363636","H2O_3DPSA":"125.0","HELM":"PEPTIDE2335{L.[dAbu].A.L.[dP].F}$PEPTIDE2335,PEPTIDE2335,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2335{L.[dAbu].A.L.[dP].F}$PEPTIDE2335,PEPTIDE2335,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"45","HeavyAtomMolWt":"576.399","ID":"2335","Ipc":"7.35e+24","Kappa1":"7.600743666","Kappa2":"16.37889644","Kappa3":"10.02053407","LabuteASA":"336.2902633","MDCK":"","MaxAbsEStateIndex":"15.82511412","MaxAbsPartialCharge":"0.342806843","MaxEStateIndex":"15.82511412","MaxPartialCharge":"0.245339623","MinAbsEStateIndex":"1.646762755","MinAbsPartialCharge":"0.245339623","MinEStateIndex":"-6.420284469","MinPartialCharge":"-0.342806843","MolLogP":"1.1798","MolMR":"169.4095","MolWt":"626.799","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"5","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"13","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"248","Original_Name_in_Source_Literature":"1NMe3perNH-2Abu3Ala6F(41)","PAMPA":"-6.14","PC1":"5.468866252","PC2":"-0.668671706","PEOE_VSA1":"31.4489765","PEOE_VSA10":"36.10735481","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"64.47155412","PEOE_VSA7":"56.06788349","PEOE_VSA8":"59.4755755","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-5.53","RRCK":"-5.53","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@H]1NC(=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":"97.51056852","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.4489765","SMR_VSA4":"11.78791537","SMR_VSA5":"115.4562569","SMR_VSA6":"6.496859684","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', 'dAbu', 'A', 'L', 'dP', 'F']","Sequence_LogP":"[0.8193999999999995, 0.1833, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998, 1.0159999999999998]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"82.9472026","SlogP_VSA3":"35.14014801","SlogP_VSA4":"11.78791537","SlogP_VSA5":"140.2235637","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2335","TPSA":"165.81","T_PAMPA":"","VSA_EState1":"427.5736252","VSA_EState10":"0.0","VSA_EState2":"90.93697801","VSA_EState3":"-11.63988408","VSA_EState4":"-2.486558097","VSA_EState5":"-35.76176668","VSA_EState6":"-47.04198173","VSA_EState7":"-34.3725538","VSA_EState8":"-36.95785878","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.304960271"},"row_index":40,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.39e-16","BCUT2D_CHGLO":"-2.695113965","BCUT2D_LOGPHI":"-1.37e-16","BCUT2D_LOGPLOW":"-2.888864618","BCUT2D_MRHI":"-1.23e-16","BCUT2D_MRLOW":"-1.134693934","BCUT2D_MWHI":"6.43e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.391932882","BertzCT":"3369.563941","CHCl3_3DPSA":"143.0","Caco2":"","Chi0":"79.39230485","Chi0n":"74.13277132","Chi0v":"22.13277132","Chi1":"42.27905619","Chi1n":"37.11770122","Chi1v":"11.38163324","Chi2n":"7.553786763","Chi2v":"7.553786763","Chi3n":"4.524513502","Chi3v":"4.524513502","Chi4n":"2.748566811","Chi4v":"2.748566811","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"242.7815568","EState_VSA10":"9.595309893","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"61.88955264","ExactMolWt":"640.3948334","FpDensityMorgan1":"0.804347826","FpDensityMorgan2":"1.304347826","FpDensityMorgan3":"1.891304348","FractionCSP3":"0.647058824","H2O_3DPSA":"141.0","HELM":"PEPTIDE2336{L.[dAbu].[Abu].L.[dP].F}$PEPTIDE2336,PEPTIDE2336,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2336{L.[dAbu].[Abu].L.[dP].F}$PEPTIDE2336,PEPTIDE2336,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"46","HeavyAtomMolWt":"588.41","ID":"2336","Ipc":"2e+26","Kappa1":"7.676674189","Kappa2":"17.09432322","Kappa3":"10.02026403","LabuteASA":"345.4651464","MDCK":"","MaxAbsEStateIndex":"15.95778194","MaxAbsPartialCharge":"0.342532577","MaxEStateIndex":"15.95778194","MaxPartialCharge":"0.245339625","MinAbsEStateIndex":"1.664651174","MinAbsPartialCharge":"0.245339625","MinEStateIndex":"-6.522231058","MinPartialCharge":"-0.342532577","MolLogP":"1.5699","MolMR":"174.0265","MolWt":"640.826","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"5","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"14","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"254","Original_Name_in_Source_Literature":"1NMe3perNH-23Abu6F(42)","PAMPA":"-5.87","PC1":"4.970391606","PC2":"-0.535027072","PEOE_VSA1":"31.4489765","PEOE_VSA10":"36.10735481","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"55.58891627","PEOE_VSA8":"62.21709261","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-5.39","RRCK":"-5.39","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@@H]1NC(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"100.2520856","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.4489765","SMR_VSA4":"11.78791537","SMR_VSA5":"121.8291818","SMR_VSA6":"6.496859684","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', 'dAbu', 'Abu', 'L', 'dP', 'F']","Sequence_LogP":"[0.8193999999999995, 0.1833, 0.1833, 0.8193999999999995, 0.2794999999999998, 1.0159999999999998]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"82.9472026","SlogP_VSA3":"35.14014801","SlogP_VSA4":"11.78791537","SlogP_VSA5":"149.3380057","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2336","TPSA":"165.81","T_PAMPA":"","VSA_EState1":"446.1290388","VSA_EState10":"0.0","VSA_EState2":"91.80091011","VSA_EState3":"-11.99799189","VSA_EState4":"-2.511869888","VSA_EState5":"-36.41077763","VSA_EState6":"-47.85481156","VSA_EState7":"-40.56228318","VSA_EState8":"-37.09221474","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.289439914"},"row_index":41,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.59e-16","BCUT2D_CHGLO":"-2.707285469","BCUT2D_LOGPHI":"-1.83e-16","BCUT2D_LOGPLOW":"-2.892024021","BCUT2D_MRHI":"-1.54e-16","BCUT2D_MRLOW":"-1.135358077","BCUT2D_MWHI":"4.48e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.492027294","BertzCT":"3572.992334","CHCl3_3DPSA":"125.0","Caco2":"","Chi0":"84.39230485","Chi0n":"79.13277132","Chi0v":"23.13277132","Chi1":"44.77905619","Chi1n":"39.61770122","Chi1v":"11.88163324","Chi2n":"7.928786763","Chi2v":"7.928786763","Chi3n":"4.649513502","Chi3v":"4.649513502","Chi4n":"2.86696851","Chi4v":"2.86696851","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"255.5274066","EState_VSA10":"13.78975261","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"63.17814415","ExactMolWt":"668.4261335","FpDensityMorgan1":"0.770833333","FpDensityMorgan2":"1.25","FpDensityMorgan3":"1.8125","FractionCSP3":"0.666666667","H2O_3DPSA":"126.0","HELM":"PEPTIDE2337{L.[dL].[Abu].L.[dP].F}$PEPTIDE2337,PEPTIDE2337,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2337{L.[dL].[Abu].L.[dP].F}$PEPTIDE2337,PEPTIDE2337,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"48","HeavyAtomMolWt":"612.432","ID":"2337","Ipc":"1.07e+30","Kappa1":"7.835215318","Kappa2":"17.98194281","Kappa3":"11.05256943","LabuteASA":"363.8149126","MDCK":"","MaxAbsEStateIndex":"16.08087119","MaxAbsPartialCharge":"0.342532257","MaxEStateIndex":"16.08087119","MaxPartialCharge":"0.245339625","MinAbsEStateIndex":"1.709442841","MinAbsPartialCharge":"0.245339625","MinEStateIndex":"-6.726897787","MinPartialCharge":"-0.342532257","MolLogP":"2.206","MolMR":"183.1905","MolWt":"668.88","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"5","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"266","Original_Name_in_Source_Literature":"1NMe3perNH-3Abu6F(43)","PAMPA":"-5.37","PC1":"4.147058978","PC2":"-0.557635498","PEOE_VSA1":"31.4489765","PEOE_VSA10":"36.10735481","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"78.17533836","PEOE_VSA7":"61.48287396","PEOE_VSA8":"67.70012683","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-5.12","RRCK":"-5.12","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"105.7351199","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.4489765","SMR_VSA4":"17.68187306","SMR_VSA5":"128.6810739","SMR_VSA6":"6.496859684","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', 'dL', 'Abu', 'L', 'dP', 'F']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.1833, 0.8193999999999995, 0.2794999999999998, 1.0159999999999998]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"82.9472026","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"161.6729321","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2337","TPSA":"165.81","T_PAMPA":"","VSA_EState1":"483.5151559","VSA_EState10":"0.0","VSA_EState2":"93.15573567","VSA_EState3":"-12.61246416","VSA_EState4":"-2.57812975","VSA_EState5":"-43.34057707","VSA_EState6":"-49.23674522","VSA_EState7":"-41.76838284","VSA_EState8":"-43.13459252","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.270773366"},"row_index":42,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.83e-16","BCUT2D_CHGLO":"-2.716756565","BCUT2D_LOGPHI":"-2.58e-16","BCUT2D_LOGPLOW":"-2.894587319","BCUT2D_MRHI":"-2.95e-16","BCUT2D_MRLOW":"-1.135790365","BCUT2D_MWHI":"2.01e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.593592708","BertzCT":"3778.141133","CHCl3_3DPSA":"149.0","Caco2":"","Chi0":"89.39230485","Chi0n":"84.13277132","Chi0v":"24.13277132","Chi1":"47.27905619","Chi1n":"42.11770122","Chi1v":"12.38163324","Chi2n":"8.303786763","Chi2v":"8.303786763","Chi3n":"4.774513502","Chi3v":"4.774513502","Chi4n":"2.98537021","Chi4v":"2.98537021","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"268.2732564","EState_VSA10":"20.76679595","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"61.68413503","ExactMolWt":"696.4574336","FpDensityMorgan1":"0.7","FpDensityMorgan2":"1.1","FpDensityMorgan3":"1.56","FractionCSP3":"0.684210526","H2O_3DPSA":"146.0","HELM":"PEPTIDE2338{L.[dL].L.L.[dP].F}$PEPTIDE2338,PEPTIDE2338,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2338{L.[dL].L.L.[dP].F}$PEPTIDE2338,PEPTIDE2338,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"50","HeavyAtomMolWt":"636.454","ID":"2338","Ipc":"1.46e+34","Kappa1":"8.001343729","Kappa2":"18.8696738","Kappa3":"12.12105808","LabuteASA":"382.1646788","MDCK":"","MaxAbsEStateIndex":"16.29346378","MaxAbsPartialCharge":"0.342510744","MaxEStateIndex":"16.29346378","MaxPartialCharge":"0.245339625","MinAbsEStateIndex":"1.741696355","MinAbsPartialCharge":"0.245339625","MinEStateIndex":"-6.925399062","MinPartialCharge":"-0.342510744","MolLogP":"2.8421","MolMR":"192.3545","MolWt":"696.934","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"5","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"278","Original_Name_in_Source_Literature":"1NMe3perNH-6F(44)","PAMPA":"-4.99","PC1":"3.208314661","PC2":"-0.508217509","PEOE_VSA1":"31.4489765","PEOE_VSA10":"36.10735481","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"85.02723048","PEOE_VSA7":"67.37683164","PEOE_VSA8":"73.18316106","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-5.06","RRCK":"-5.06","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","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](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"111.2181541","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.4489765","SMR_VSA4":"23.57583074","SMR_VSA5":"135.5329661","SMR_VSA6":"6.496859684","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', 'dL', 'L', 'L', 'dP', 'F']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 1.0159999999999998]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"82.9472026","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"174.0078584","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2338","TPSA":"165.81","T_PAMPA":"","VSA_EState1":"521.3104232","VSA_EState10":"0.0","VSA_EState2":"94.47757936","VSA_EState3":"-13.19395456","VSA_EState4":"-2.622921417","VSA_EState5":"-50.53102712","VSA_EState6":"-50.54093756","VSA_EState7":"-43.00701435","VSA_EState8":"-49.39214751","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.252518118"},"row_index":43,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.6e-16","BCUT2D_CHGLO":"-2.828610286","BCUT2D_LOGPHI":"-1.93e-16","BCUT2D_LOGPLOW":"-2.892589631","BCUT2D_MRHI":"-2.29e-16","BCUT2D_MRLOW":"-1.174288232","BCUT2D_MWHI":"4.23e-16","BCUT2D_MWLOW":"-0.247908637","BalabanJ":"2.476541372","BertzCT":"4119.249137","CHCl3_3DPSA":"130.0","Caco2":"","Chi0":"92.89230485","Chi0n":"87.63277132","Chi0v":"25.63277132","Chi1":"49.52905619","Chi1n":"44.36770122","Chi1v":"13.63163324","Chi2n":"9.053786763","Chi2v":"9.053786763","Chi3n":"5.531111802","Chi3v":"5.531111802","Chi4n":"3.410551293","Chi4v":"3.410551293","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"285.4761622","EState_VSA10":"24.8379881","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"60.35445999","ExactMolWt":"734.4730837","FpDensityMorgan1":"0.735849057","FpDensityMorgan2":"1.301886792","FpDensityMorgan3":"1.943396226","FractionCSP3":"0.707317073","H2O_3DPSA":"158.0","HELM":"PEPTIDE2339{L.[dA].[Cha].[Cha].[dP].F}$PEPTIDE2339,PEPTIDE2339,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2339{L.[dA].[Cha].[Cha].[dP].F}$PEPTIDE2339,PEPTIDE2339,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"53","HeavyAtomMolWt":"672.487","ID":"2339","Ipc":"4.71e+36","Kappa1":"8.551823184","Kappa2":"19.39120531","Kappa3":"11.51458759","LabuteASA":"402.0577839","MDCK":"","MaxAbsEStateIndex":"16.73141796","MaxAbsPartialCharge":"0.342806523","MaxEStateIndex":"16.73141796","MaxPartialCharge":"0.245340001","MinAbsEStateIndex":"1.734199703","MinAbsPartialCharge":"0.245340001","MinEStateIndex":"-7.067254206","MinPartialCharge":"-0.342806523","MolLogP":"3.6645","MolMR":"202.0475","MolWt":"734.983","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"2","NumAliphaticHeterocycles":"2","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"5","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"11","NumSaturatedCarbocycles":"2","NumSaturatedHeterocycles":"2","NumSaturatedRings":"4","NumValenceElectrons":"292","Original_Name_in_Source_Literature":"1NMe3perNH-2Ala34Cha6F(45)","PAMPA":"-5.34","PC1":"2.682697381","PC2":"-0.072747556","PEOE_VSA1":"31.4489765","PEOE_VSA10":"36.10735481","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"107.6451268","PEOE_VSA7":"61.96184117","PEOE_VSA8":"75.92467817","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-5.39","RRCK":"-5.39","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](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](C)NC1=O","SMR_VSA1":"113.9596712","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.4489765","SMR_VSA4":"17.68187306","SMR_VSA5":"158.6298296","SMR_VSA6":"6.496859684","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', 'dA', 'Cha', 'Cha', 'dP', 'F']","Sequence_LogP":"[0.8193999999999995, -0.2068000000000003, 1.7436999999999996, 1.7436999999999996, 0.2794999999999998, 1.0159999999999998]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"82.9472026","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"199.8462391","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2339","TPSA":"165.81","T_PAMPA":"","VSA_EState1":"550.5054336","VSA_EState10":"0.0","VSA_EState2":"94.85955982","VSA_EState3":"-12.8953725","VSA_EState4":"-2.605334743","VSA_EState5":"-44.86824759","VSA_EState6":"-50.22933483","VSA_EState7":"-92.08727894","VSA_EState8":"-22.42942481","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.273647257"},"row_index":44,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.56e-16","BCUT2D_CHGLO":"-2.823171549","BCUT2D_LOGPHI":"-2.64e-16","BCUT2D_LOGPLOW":"-2.896602244","BCUT2D_MRHI":"-2.21e-16","BCUT2D_MRLOW":"-1.173924574","BCUT2D_MWHI":"-6.81e-18","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.994282212","BertzCT":"4108.4813","CHCl3_3DPSA":"130.0","Caco2":"","Chi0":"94.89230485","Chi0n":"89.63277132","Chi0v":"25.63277132","Chi1":"50.27905619","Chi1n":"45.11770122","Chi1v":"13.38163324","Chi2n":"8.928786763","Chi2v":"8.928786763","Chi3n":"5.274513502","Chi3v":"5.274513502","Chi4n":"3.29787021","Chi4v":"3.29787021","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"286.4340967","EState_VSA10":"30.36210585","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"57.57185936","ExactMolWt":"736.4887338","FpDensityMorgan1":"0.698113208","FpDensityMorgan2":"1.188679245","FpDensityMorgan3":"1.773584906","FractionCSP3":"0.707317073","H2O_3DPSA":"133.0","HELM":"PEPTIDE2340{L.[dL].[Cha].L.[dP].F}$PEPTIDE2340,PEPTIDE2340,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2340{L.[dL].[Cha].L.[dP].F}$PEPTIDE2340,PEPTIDE2340,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"53","HeavyAtomMolWt":"672.487","ID":"2340","Ipc":"2.5099999999999997e+37","Kappa1":"8.405063884","Kappa2":"19.92581509","Kappa3":"12.56037645","LabuteASA":"405.873556","MDCK":"","MaxAbsEStateIndex":"16.54912394","MaxAbsPartialCharge":"0.342510744","MaxEStateIndex":"16.54912394","MaxPartialCharge":"0.245339625","MinAbsEStateIndex":"1.768329556","MinAbsPartialCharge":"0.245339625","MinEStateIndex":"-7.192470653","MinPartialCharge":"-0.342510744","MolLogP":"3.7664","MolMR":"204.0915","MolWt":"736.999","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"2","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"5","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"2","NumSaturatedRings":"3","NumValenceElectrons":"294","Original_Name_in_Source_Literature":"1NMe3perNH-3Cha6F(46)","PAMPA":"-5.06","PC1":"2.177860458","PC2":"-0.249921434","PEOE_VSA1":"31.4489765","PEOE_VSA10":"36.10735481","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"103.1880707","PEOE_VSA7":"67.37683164","PEOE_VSA8":"78.66619528","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-5.02","RRCK":"-5.02","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","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](CC2CCCCC2)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"116.7011883","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.4489765","SMR_VSA4":"23.57583074","SMR_VSA5":"153.6938063","SMR_VSA6":"6.496859684","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', 'dL', 'Cha', 'L', 'dP', 'F']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 1.7436999999999996, 0.8193999999999995, 0.2794999999999998, 1.0159999999999998]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"82.9472026","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"197.6517329","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2340","TPSA":"165.81","T_PAMPA":"","VSA_EState1":"564.6441453","VSA_EState10":"0.0","VSA_EState2":"95.80702908","VSA_EState3":"-13.56003423","VSA_EState4":"-2.658895022","VSA_EState5":"-51.77251323","VSA_EState6":"-51.47747741","VSA_EState7":"-71.73776775","VSA_EState8":"-38.99448674","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.245536038"},"row_index":45,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.58e-16","BCUT2D_CHGLO":"-2.82868669","BCUT2D_LOGPHI":"-1.52e-16","BCUT2D_LOGPLOW":"-2.894926811","BCUT2D_MRHI":"-2.8e-16","BCUT2D_MRLOW":"-1.174288403","BCUT2D_MWHI":"3.66e-16","BCUT2D_MWLOW":"-0.249183508","BalabanJ":"2.521811326","BertzCT":"4232.405945","CHCl3_3DPSA":"135.0","Caco2":"","Chi0":"95.39230485","Chi0n":"90.13277132","Chi0v":"26.13277132","Chi1":"50.77905619","Chi1n":"45.61770122","Chi1v":"13.88163324","Chi2n":"9.178786763","Chi2v":"9.178786763","Chi3n":"5.649513502","Chi3v":"5.649513502","Chi4n":"3.49196851","Chi4v":"3.49196851","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"291.8490871","EState_VSA10":"27.57950521","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"60.35445999","ExactMolWt":"748.4887338","FpDensityMorgan1":"0.722222222","FpDensityMorgan2":"1.259259259","FpDensityMorgan3":"1.907407407","FractionCSP3":"0.714285714","H2O_3DPSA":"135.0","HELM":"PEPTIDE2341{L.[dAbu].[Cha].[Cha].[dP].F}$PEPTIDE2341,PEPTIDE2341,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2341{L.[dAbu].[Cha].[Cha].[dP].F}$PEPTIDE2341,PEPTIDE2341,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"54","HeavyAtomMolWt":"684.498","ID":"2341","Ipc":"3.08e+38","Kappa1":"8.636938405","Kappa2":"20.09883145","Kappa3":"11.524798","LabuteASA":"411.232667","MDCK":"","MaxAbsEStateIndex":"16.80407636","MaxAbsPartialCharge":"0.342532257","MaxEStateIndex":"16.80407636","MaxPartialCharge":"0.245340001","MinAbsEStateIndex":"1.759511494","MinAbsPartialCharge":"0.245340001","MinEStateIndex":"-7.136967063","MinPartialCharge":"-0.342532257","MolLogP":"4.0546","MolMR":"206.6645","MolWt":"749.01","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"2","NumAliphaticHeterocycles":"2","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"5","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"12","NumSaturatedCarbocycles":"2","NumSaturatedHeterocycles":"2","NumSaturatedRings":"4","NumValenceElectrons":"298","Original_Name_in_Source_Literature":"1NMe3perNH-2Abu34Cha6F(47)","PAMPA":"-5.35","PC1":"2.342150129","PC2":"0.008874262","PEOE_VSA1":"31.4489765","PEOE_VSA10":"36.10735481","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"114.4970189","PEOE_VSA7":"61.48287396","PEOE_VSA8":"78.66619528","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-5.36","RRCK":"-5.36","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC1=O","SMR_VSA1":"116.7011883","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.4489765","SMR_VSA4":"17.68187306","SMR_VSA5":"165.0027545","SMR_VSA6":"6.496859684","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', 'dAbu', 'Cha', 'Cha', 'dP', 'F']","Sequence_LogP":"[0.8193999999999995, 0.1833, 1.7436999999999996, 1.7436999999999996, 0.2794999999999998, 1.0159999999999998]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"82.9472026","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"208.9606811","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2341","TPSA":"165.81","T_PAMPA":"","VSA_EState1":"569.7695734","VSA_EState10":"0.0","VSA_EState2":"95.74450102","VSA_EState3":"-13.27448941","VSA_EState4":"-2.643787452","VSA_EState5":"-45.59755367","VSA_EState6":"-51.08881106","VSA_EState7":"-99.08820856","VSA_EState8":"-22.32122424","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.255777791"},"row_index":46,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.54e-16","BCUT2D_CHGLO":"-2.82872884","BCUT2D_LOGPHI":"-2.8e-16","BCUT2D_LOGPLOW":"-2.895671681","BCUT2D_MRHI":"-1.9e-16","BCUT2D_MRLOW":"-1.174288517","BCUT2D_MWHI":"1.29e-16","BCUT2D_MWLOW":"-0.249284563","BalabanJ":"2.557267865","BertzCT":"4345.936249","CHCl3_3DPSA":"127.0","Caco2":"","Chi0":"97.89230485","Chi0n":"92.63277132","Chi0v":"26.63277132","Chi1":"52.02905619","Chi1n":"46.86770122","Chi1v":"14.13163324","Chi2n":"9.303786763","Chi2v":"9.303786763","Chi3n":"5.712013502","Chi3v":"5.712013502","Chi4n":"3.55116936","Chi4v":"3.55116936","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"298.222012","EState_VSA10":"28.99134729","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"61.68413503","ExactMolWt":"762.5043838","FpDensityMorgan1":"0.727272727","FpDensityMorgan2":"1.272727273","FpDensityMorgan3":"1.927272727","FractionCSP3":"0.720930233","H2O_3DPSA":"124.0","HELM":"PEPTIDE2342{L.[dNva].[Cha].[Cha].[dP].F}$PEPTIDE2342,PEPTIDE2342,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2342{L.[dNva].[Cha].[Cha].[dP].F}$PEPTIDE2342,PEPTIDE2342,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"55","HeavyAtomMolWt":"696.509","ID":"2342","Ipc":"5.9e+39","Kappa1":"8.723433158","Kappa2":"20.81296758","Kappa3":"12.26370578","LabuteASA":"420.4075501","MDCK":"","MaxAbsEStateIndex":"16.86562099","MaxAbsPartialCharge":"0.342521538","MaxEStateIndex":"16.86562099","MaxPartialCharge":"0.245340001","MinAbsEStateIndex":"1.781907328","MinAbsPartialCharge":"0.245340001","MinEStateIndex":"-7.2362177","MinPartialCharge":"-0.342521538","MolLogP":"4.4447","MolMR":"211.2815","MolWt":"763.037","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"2","NumAliphaticHeterocycles":"2","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"5","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"13","NumSaturatedCarbocycles":"2","NumSaturatedHeterocycles":"2","NumSaturatedRings":"4","NumValenceElectrons":"304","Original_Name_in_Source_Literature":"1NMe3perNH-2Nva34Cha6F(48)","PAMPA":"-5.53","PC1":"2.060655746","PC2":"0.080817702","PEOE_VSA1":"31.4489765","PEOE_VSA10":"36.10735481","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"120.8699438","PEOE_VSA7":"61.48287396","PEOE_VSA8":"81.40771239","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-5.46","RRCK":"-5.46","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CCC[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC1=O","SMR_VSA1":"119.4427054","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.4489765","SMR_VSA4":"17.68187306","SMR_VSA5":"171.3756794","SMR_VSA6":"6.496859684","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', 'dNva', 'Cha', 'Cha', 'dP', 'F']","Sequence_LogP":"[0.8193999999999995, 0.5733999999999999, 1.7436999999999996, 1.7436999999999996, 0.2794999999999998, 1.0159999999999998]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"82.9472026","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"218.0751231","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2342","TPSA":"165.81","T_PAMPA":"","VSA_EState1":"588.7661408","VSA_EState10":"0.0","VSA_EState2":"96.4219138","VSA_EState3":"-13.58172555","VSA_EState4":"-2.676917383","VSA_EState5":"-46.18832959","VSA_EState6":"-51.77977789","VSA_EState7":"-105.9635302","VSA_EState8":"-22.24777398","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.236562057"},"row_index":47,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.98e-16","BCUT2D_CHGLO":"-2.828803647","BCUT2D_LOGPHI":"-2.74e-16","BCUT2D_LOGPLOW":"-2.897797166","BCUT2D_MRHI":"-2.14e-16","BCUT2D_MRLOW":"-1.174289002","BCUT2D_MWHI":"6.77e-17","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.595624187","BertzCT":"4442.322572","CHCl3_3DPSA":"133.0","Caco2":"","Chi0":"100.3923048","Chi0n":"95.13277132","Chi0v":"27.13277132","Chi1":"53.27905619","Chi1n":"48.11770122","Chi1v":"14.38163324","Chi2n":"9.553786763","Chi2v":"9.553786763","Chi3n":"5.774513502","Chi3v":"5.774513502","Chi4n":"3.61037021","Chi4v":"3.61037021","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"304.5949369","EState_VSA10":"31.7328644","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"61.68413503","ExactMolWt":"776.5200339","FpDensityMorgan1":"0.660714286","FpDensityMorgan2":"1.125","FpDensityMorgan3":"1.678571429","FractionCSP3":"0.727272727","H2O_3DPSA":"133.0","HELM":"PEPTIDE2343{L.[dL].[Cha].[Cha].[dP].F}$PEPTIDE2343,PEPTIDE2343,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2343{L.[dL].[Cha].[Cha].[dP].F}$PEPTIDE2343,PEPTIDE2343,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"56","HeavyAtomMolWt":"708.52","ID":"2343","Ipc":"2.71e+41","Kappa1":"8.811200914","Kappa2":"20.98508566","Kappa3":"12.52021016","LabuteASA":"429.5824332","MDCK":"","MaxAbsEStateIndex":"16.92716562","MaxAbsPartialCharge":"0.342510744","MaxEStateIndex":"16.92716562","MaxPartialCharge":"0.245340001","MinAbsEStateIndex":"1.804303161","MinAbsPartialCharge":"0.245340001","MinEStateIndex":"-7.335468338","MinPartialCharge":"-0.342510744","MolLogP":"4.6907","MolMR":"215.8285","MolWt":"777.064","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"5","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"2","NumAliphaticHeterocycles":"2","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"5","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"14","NumSaturatedCarbocycles":"2","NumSaturatedHeterocycles":"2","NumSaturatedRings":"4","NumValenceElectrons":"310","Original_Name_in_Source_Literature":"1NMe3perNH-34Cha6F(49)","PAMPA":"-5.8","PC1":"1.467991488","PC2":"0.027953408","PEOE_VSA1":"31.4489765","PEOE_VSA10":"36.10735481","PEOE_VSA11":"7.059210392","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"121.348911","PEOE_VSA7":"67.37683164","PEOE_VSA8":"84.14922951","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-5.64","RRCK":"-5.64","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](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"122.1842225","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"31.4489765","SMR_VSA4":"23.57583074","SMR_VSA5":"171.8546466","SMR_VSA6":"6.496859684","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', 'dL', 'Cha', 'Cha', 'dP', 'F']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 1.7436999999999996, 1.7436999999999996, 0.2794999999999998, 1.0159999999999998]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"82.9472026","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"221.2956074","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2343","TPSA":"165.81","T_PAMPA":"","VSA_EState1":"608.3356249","VSA_EState10":"0.0","VSA_EState2":"97.09932658","VSA_EState3":"-13.88896168","VSA_EState4":"-2.710047314","VSA_EState5":"-52.95870344","VSA_EState6":"-52.47074472","VSA_EState7":"-101.104656","VSA_EState8":"-28.30183833","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.231477818"},"row_index":48,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.35e-16","BCUT2D_CHGLO":"-2.705552476","BCUT2D_LOGPHI":"-1e-16","BCUT2D_LOGPLOW":"-2.888958656","BCUT2D_MRHI":"-7.44e-17","BCUT2D_MRLOW":"-1.135355183","BCUT2D_MWHI":"9.19e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.425191186","BertzCT":"3484.79818","CHCl3_3DPSA":"151.0","Caco2":"","Chi0":"82.59941163","Chi0n":"77.04101961","Chi0v":"23.04101961","Chi1":"44.06706099","Chi1n":"38.48007366","Chi1v":"11.83575739","Chi2n":"8.007910908","Chi2v":"8.007910908","Chi3n":"4.633173875","Chi3v":"4.633173875","Chi4n":"2.836582329","Chi4v":"2.836582329","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"248.8615748","EState_VSA10":"11.00715197","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":"63.27966877","ExactMolWt":"670.4053981","FpDensityMorgan1":"0.833333333","FpDensityMorgan2":"1.354166667","FpDensityMorgan3":"1.9375","FractionCSP3":"0.657142857","H2O_3DPSA":"150.0","HELM":"PEPTIDE2344{L.[dA].L.L.[dP].Y}$PEPTIDE2344,PEPTIDE2344,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2344{L.[dA].L.L.[dP].Y}$PEPTIDE2344,PEPTIDE2344,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"48","HeavyAtomMolWt":"616.42","ID":"2344","Ipc":"7e+28","Kappa1":"8.071612888","Kappa2":"17.30028149","Kappa3":"10.94767979","LabuteASA":"359.5209335","MDCK":"","MaxAbsEStateIndex":"16.11679595","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.11679595","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.666963267","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.664785543","MinPartialCharge":"-0.507966645","MolLogP":"1.5215","MolMR":"180.2383","MolWt":"670.852","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":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"266","Original_Name_in_Source_Literature":"1NMe3perNH-2Ala6Y(50)","PAMPA":"-6.51","PC1":"3.720882287","PC2":"-1.441606815","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":"53.19619012","PEOE_VSA7":"74.04667859","PEOE_VSA8":"64.95860972","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.09","RRCK":"-6.09","R_Caco2":"","R_MDCK":"","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](C)NC1=O","SMR_VSA1":"106.7316524","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.4489765","SMR_VSA4":"17.68187306","SMR_VSA5":"122.308149","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dA', 'L', 'L', 'dP', 'Y']","Sequence_LogP":"[0.8193999999999995, -0.2068000000000003, 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":"17.68187306","SlogP_VSA5":"151.1877315","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2344","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"464.6169714","VSA_EState10":"0.0","VSA_EState2":"92.36801318","VSA_EState3":"-8.280297435","VSA_EState4":"-2.550801438","VSA_EState5":"-44.36568684","VSA_EState6":"-46.87802998","VSA_EState7":"-35.55646766","VSA_EState8":"-43.10370123","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":"0.242097563"},"row_index":49,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.83e-16","BCUT2D_CHGLO":"-2.707648816","BCUT2D_LOGPHI":"-1.42e-16","BCUT2D_LOGPLOW":"-2.891477214","BCUT2D_MRHI":"-6.29e-17","BCUT2D_MRLOW":"-1.135357409","BCUT2D_MWHI":"8.74e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.491951898","BertzCT":"3595.605131","CHCl3_3DPSA":"142.0","Caco2":"","Chi0":"85.09941163","Chi0n":"79.54101961","Chi0v":"23.54101961","Chi1":"45.31706099","Chi1n":"39.73007366","Chi1v":"12.08575739","Chi2n":"8.132910908","Chi2v":"8.132910908","Chi3n":"4.751575574","Chi3v":"4.751575574","Chi4n":"2.917999547","Chi4v":"2.917999547","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"255.2344997","EState_VSA10":"12.37791053","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":"64.65042733","ExactMolWt":"684.4210481","FpDensityMorgan1":"0.816326531","FpDensityMorgan2":"1.306122449","FpDensityMorgan3":"1.857142857","FractionCSP3":"0.666666667","H2O_3DPSA":"141.0","HELM":"PEPTIDE2345{L.[dAbu].L.L.[dP].Y}$PEPTIDE2345,PEPTIDE2345,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2345{L.[dAbu].L.L.[dP].Y}$PEPTIDE2345,PEPTIDE2345,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"49","HeavyAtomMolWt":"628.431","ID":"2345","Ipc":"6.86e+30","Kappa1":"8.148591732","Kappa2":"18.00928983","Kappa3":"11.45836509","LabuteASA":"368.6958166","MDCK":"","MaxAbsEStateIndex":"16.18945435","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.18945435","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.692275058","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.73135789","MinPartialCharge":"-0.507966645","MolLogP":"1.9116","MolMR":"184.8553","MolWt":"684.879","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":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"272","Original_Name_in_Source_Literature":"1NMe3perNH-2Abu6Y(51)","PAMPA":"-6.26","PC1":"3.36383741","PC2":"-1.355904327","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":"60.04808224","PEOE_VSA7":"73.56771137","PEOE_VSA8":"67.70012683","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.04","RRCK":"-6.04","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"109.4731695","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.4489765","SMR_VSA4":"17.68187306","SMR_VSA5":"128.6810739","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dAbu', 'L', 'L', 'dP', 'Y']","Sequence_LogP":"[0.8193999999999995, 0.1833, 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":"17.68187306","SlogP_VSA5":"160.3021735","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2345","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"483.4641007","VSA_EState10":"0.0","VSA_EState2":"93.25295437","VSA_EState3":"-8.660325808","VSA_EState4":"-2.589254147","VSA_EState5":"-45.12030472","VSA_EState6":"-47.71219442","VSA_EState7":"-41.89925223","VSA_EState8":"-43.23572372","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":"0.229405865"},"row_index":50,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"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":"157.0","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":"","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":"155.0","HELM":"PEPTIDE2346{L.[dL].L.L.[dP].Y}$PEPTIDE2346,PEPTIDE2346,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2346{L.[dL].L.L.[dP].Y}$PEPTIDE2346,PEPTIDE2346,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"51","HeavyAtomMolWt":"652.453","ID":"2346","Ipc":"2.9e+34","Kappa1":"8.308622705","Kappa2":"18.89589014","Kappa3":"12.53381155","LabuteASA":"387.0455828","MDCK":"","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":"1NMe3perNH(52)","PAMPA":"-5.64","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":"","Permeability":"-5.87","RRCK":"-5.87","R_Caco2":"","R_MDCK":"","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', 'MDCK'], ['PAMPA', 'Caco2'], ['PAMPA'], ['PAMPA', 'Caco2']]","Same_Peptides_ID":"[10, 23, 1017, 1049, 2456, 7452]","Same_Peptides_Permeability":"[['-8.10'], ['-5.74'], ['-6.55', '-5.70'], ['-5.91', '-5.91'], ['-6.52'], ['-5.60', '-5.18']]","Same_Peptides_Source":"['2006_Rezai_1', '2011_White', '2015_Lewis', '2015_Wang', '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":"2018_Naylor","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":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":51,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.96e-16","BCUT2D_CHGLO":"-2.828610271","BCUT2D_LOGPHI":"-1.47e-16","BCUT2D_LOGPLOW":"-2.892586628","BCUT2D_MRHI":"-1.16e-16","BCUT2D_MRLOW":"-1.174288232","BCUT2D_MWHI":"1.17e-16","BCUT2D_MWLOW":"-0.247908695","BalabanJ":"2.480152808","BertzCT":"4142.356854","CHCl3_3DPSA":"162.0","Caco2":"","Chi0":"93.59941163","Chi0n":"88.04101961","Chi0v":"26.04101961","Chi1":"50.06706099","Chi1n":"44.48007366","Chi1v":"13.83575739","Chi2n":"9.257910908","Chi2v":"9.257910908","Chi3n":"5.633173875","Chi3v":"5.633173875","Chi4n":"3.461582329","Chi4v":"3.461582329","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"285.1832554","EState_VSA10":"24.8379881","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":"60.41490109","ExactMolWt":"750.4679983","FpDensityMorgan1":"0.777777778","FpDensityMorgan2":"1.351851852","FpDensityMorgan3":"1.981481481","FractionCSP3":"0.707317073","H2O_3DPSA":"156.0","HELM":"PEPTIDE2347{L.[dA].[Cha].[Cha].[dP].Y}$PEPTIDE2347,PEPTIDE2347,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2347{L.[dA].[Cha].[Cha].[dP].Y}$PEPTIDE2347,PEPTIDE2347,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"54","HeavyAtomMolWt":"688.486","ID":"2347","Ipc":"1.5599999999999998e+37","Kappa1":"8.859561893","Kappa2":"19.43396197","Kappa3":"11.42697649","LabuteASA":"406.9386879","MDCK":"","MaxAbsEStateIndex":"16.75049778","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.75049778","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.729570073","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.077511119","MinPartialCharge":"-0.507966645","MolLogP":"3.3701","MolMR":"203.7123","MolWt":"750.982","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"6","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"2","NumAliphaticHeterocycles":"2","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"6","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"12","NumSaturatedCarbocycles":"2","NumSaturatedHeterocycles":"2","NumSaturatedRings":"4","NumValenceElectrons":"298","Original_Name_in_Source_Literature":"1NMe3perNH-2Ala34Cha6Y(53)","PAMPA":"-5.08","PC1":"1.910487022","PC2":"-0.867058431","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":"89.51787066","PEOE_VSA7":"74.04667859","PEOE_VSA8":"75.92467817","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.85","RRCK":"-5.85","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](C)NC1=O","SMR_VSA1":"117.6977208","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.4489765","SMR_VSA4":"17.68187306","SMR_VSA5":"158.6298296","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dA', 'Cha', 'Cha', 'dP', 'Y']","Sequence_LogP":"[0.8193999999999995, -0.2068000000000003, 1.7436999999999996, 1.7436999999999996, 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":"17.68187306","SlogP_VSA5":"198.4754805","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2347","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"550.5024002","VSA_EState10":"0.0","VSA_EState2":"94.98976039","VSA_EState3":"-8.965189072","VSA_EState4":"-2.637927335","VSA_EState5":"-46.68943445","VSA_EState6":"-48.74523033","VSA_EState7":"-92.23365452","VSA_EState8":"-22.47072493","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":"0.235275565"},"row_index":52,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.46e-16","BCUT2D_CHGLO":"-2.823171544","BCUT2D_LOGPHI":"-1.57e-16","BCUT2D_LOGPLOW":"-2.896599535","BCUT2D_MRHI":"-1.76e-16","BCUT2D_MRLOW":"-1.173924585","BCUT2D_MWHI":"6.9e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.998727879","BertzCT":"4131.613784","CHCl3_3DPSA":"150.0","Caco2":"","Chi0":"95.59941163","Chi0n":"90.04101961","Chi0v":"26.04101961","Chi1":"50.81706099","Chi1n":"45.23007366","Chi1v":"13.58575739","Chi2n":"9.132910908","Chi2v":"9.132910908","Chi3n":"5.376575574","Chi3v":"5.376575574","Chi4n":"3.348901246","Chi4v":"3.348901246","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"286.1411898","EState_VSA10":"30.36210585","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":"57.63230046","ExactMolWt":"752.4836484","FpDensityMorgan1":"0.740740741","FpDensityMorgan2":"1.240740741","FpDensityMorgan3":"1.814814815","FractionCSP3":"0.707317073","H2O_3DPSA":"152.0","HELM":"PEPTIDE2348{L.[dL].[Cha].L.[dP].Y}$PEPTIDE2348,PEPTIDE2348,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2348{L.[dL].[Cha].L.[dP].Y}$PEPTIDE2348,PEPTIDE2348,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"54","HeavyAtomMolWt":"688.486","ID":"2348","Ipc":"2.61e+38","Kappa1":"8.708557979","Kappa2":"19.95677861","Kappa3":"12.44403413","LabuteASA":"410.75446","MDCK":"","MaxAbsEStateIndex":"16.56190373","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.56190373","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.763699926","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.199587057","MinPartialCharge":"-0.507966645","MolLogP":"3.472","MolMR":"205.7563","MolWt":"752.998","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"6","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"2","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"6","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"2","NumSaturatedRings":"3","NumValenceElectrons":"300","Original_Name_in_Source_Literature":"1NMe3perNH-3Cha6Y(54)","PAMPA":"-5.09","PC1":"1.416536869","PC2":"-1.047004342","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":"85.06081463","PEOE_VSA7":"79.46166906","PEOE_VSA8":"78.66619528","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.75","RRCK":"-5.75","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","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](CC2CCCCC2)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"120.4392379","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.4489765","SMR_VSA4":"23.57583074","SMR_VSA5":"153.6938063","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dL', 'Cha', 'L', 'dP', 'Y']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 1.7436999999999996, 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":"196.2809744","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2348","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"564.6536245","VSA_EState10":"0.0","VSA_EState2":"95.93722965","VSA_EState3":"-9.638674488","VSA_EState4":"-2.691487614","VSA_EState5":"-53.63581171","VSA_EState6":"-49.95924306","VSA_EState7":"-71.86039842","VSA_EState8":"-39.05523886","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":"0.21135245"},"row_index":53,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.87e-16","BCUT2D_CHGLO":"-2.828686674","BCUT2D_LOGPHI":"-1.63e-16","BCUT2D_LOGPLOW":"-2.894923998","BCUT2D_MRHI":"-2.48e-16","BCUT2D_MRLOW":"-1.174288403","BCUT2D_MWHI":"3.2e-16","BCUT2D_MWLOW":"-0.249183508","BalabanJ":"2.52545335","BertzCT":"4255.615927","CHCl3_3DPSA":"155.0","Caco2":"","Chi0":"96.09941163","Chi0n":"90.54101961","Chi0v":"26.54101961","Chi1":"51.31706099","Chi1n":"45.73007366","Chi1v":"14.08575739","Chi2n":"9.382910908","Chi2v":"9.382910908","Chi3n":"5.751575574","Chi3v":"5.751575574","Chi4n":"3.542999547","Chi4v":"3.542999547","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"291.5561803","EState_VSA10":"28.99134729","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":"764.4836484","FpDensityMorgan1":"0.763636364","FpDensityMorgan2":"1.309090909","FpDensityMorgan3":"1.945454545","FractionCSP3":"0.714285714","H2O_3DPSA":"153.0","HELM":"PEPTIDE2349{L.[dAbu].[Cha].[Cha].[dP].Y}$PEPTIDE2349,PEPTIDE2349,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2349{L.[dAbu].[Cha].[Cha].[dP].Y}$PEPTIDE2349,PEPTIDE2349,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"55","HeavyAtomMolWt":"700.497","ID":"2349","Ipc":"2.2400000000000002e+38","Kappa1":"8.942034125","Kappa2":"20.13513899","Kappa3":"11.9159175","LabuteASA":"416.113571","MDCK":"","MaxAbsEStateIndex":"16.82315619","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.82315619","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.754881865","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.144083466","MinPartialCharge":"-0.507966645","MolLogP":"3.7602","MolMR":"208.3293","MolWt":"765.009","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"6","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"2","NumAliphaticHeterocycles":"2","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"6","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"13","NumSaturatedCarbocycles":"2","NumSaturatedHeterocycles":"2","NumSaturatedRings":"4","NumValenceElectrons":"304","Original_Name_in_Source_Literature":"1NMe3perNH-2Abu34Cha6Y(55)","PAMPA":"-5.09","PC1":"1.575441414","PC2":"-0.775860223","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":"96.36976278","PEOE_VSA7":"73.56771137","PEOE_VSA8":"78.66619528","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.84","RRCK":"-5.84","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC1=O","SMR_VSA1":"120.4392379","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.4489765","SMR_VSA4":"17.68187306","SMR_VSA5":"165.0027545","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dAbu', 'Cha', 'Cha', 'dP', 'Y']","Sequence_LogP":"[0.8193999999999995, 0.1833, 1.7436999999999996, 1.7436999999999996, 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":"17.68187306","SlogP_VSA5":"207.5899225","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2349","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"569.7754333","VSA_EState10":"0.0","VSA_EState2":"95.87470159","VSA_EState3":"-9.345217444","VSA_EState4":"-2.676380044","VSA_EState5":"-47.44405232","VSA_EState6":"-49.57939477","VSA_EState7":"-99.24359775","VSA_EState8":"-22.36149252","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":"0.221136625"},"row_index":54,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.67e-16","BCUT2D_CHGLO":"-2.828728824","BCUT2D_LOGPHI":"-1.09e-16","BCUT2D_LOGPLOW":"-2.895668934","BCUT2D_MRHI":"-1.33e-16","BCUT2D_MRLOW":"-1.174288517","BCUT2D_MWHI":"2.39e-16","BCUT2D_MWLOW":"-0.249284563","BalabanJ":"2.561026828","BertzCT":"4369.246127","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"98.59941163","Chi0n":"93.04101961","Chi0v":"27.04101961","Chi1":"52.56706099","Chi1n":"46.98007366","Chi1v":"14.33575739","Chi2n":"9.507910908","Chi2v":"9.507910908","Chi3n":"5.814075574","Chi3v":"5.814075574","Chi4n":"3.602200396","Chi4v":"3.602200396","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"297.9291052","EState_VSA10":"28.99134729","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":"61.74457613","ExactMolWt":"778.4992985","FpDensityMorgan1":"0.767857143","FpDensityMorgan2":"1.321428571","FpDensityMorgan3":"1.964285714","FractionCSP3":"0.720930233","H2O_3DPSA":"157.0","HELM":"PEPTIDE2350{L.[dNva].[Cha].[Cha].[dP].Y}$PEPTIDE2350,PEPTIDE2350,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2350{L.[dNva].[Cha].[Cha].[dP].Y}$PEPTIDE2350,PEPTIDE2350,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"56","HeavyAtomMolWt":"712.508","ID":"2350","Ipc":"3.7899999999999995e+39","Kappa1":"9.026020093","Kappa2":"20.84279489","Kappa3":"12.16925161","LabuteASA":"425.2884541","MDCK":"","MaxAbsEStateIndex":"16.88470081","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.88470081","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.777277698","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.243334104","MinPartialCharge":"-0.507966645","MolLogP":"4.1503","MolMR":"212.9463","MolWt":"779.036","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"6","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"2","NumAliphaticHeterocycles":"2","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"6","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"14","NumSaturatedCarbocycles":"2","NumSaturatedHeterocycles":"2","NumSaturatedRings":"4","NumValenceElectrons":"310","Original_Name_in_Source_Literature":"1NMe3perNH-2Nva34Cha6Y(56)","PAMPA":"-5.18","PC1":"1.2999213","PC2":"-0.714465016","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":"102.7426877","PEOE_VSA7":"73.56771137","PEOE_VSA8":"81.40771239","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.86","RRCK":"-5.86","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CCC[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC1=O","SMR_VSA1":"123.1807551","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.4489765","SMR_VSA4":"17.68187306","SMR_VSA5":"171.3756794","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dNva', 'Cha', 'Cha', 'dP', 'Y']","Sequence_LogP":"[0.8193999999999995, 0.5733999999999999, 1.7436999999999996, 1.7436999999999996, 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":"17.68187306","SlogP_VSA5":"216.7043645","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2350","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"588.7800396","VSA_EState10":"0.0","VSA_EState2":"96.55211437","VSA_EState3":"-9.653376073","VSA_EState4":"-2.709509975","VSA_EState5":"-48.05722407","VSA_EState6":"-50.24796577","VSA_EState7":"-106.1269012","VSA_EState8":"-22.2871769","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":"0.206094038"},"row_index":55,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.29e-16","BCUT2D_CHGLO":"-2.828803631","BCUT2D_LOGPHI":"-1.41e-16","BCUT2D_LOGPLOW":"-2.897794599","BCUT2D_MRHI":"-2.35e-16","BCUT2D_MRLOW":"-1.174289002","BCUT2D_MWHI":"-9.17e-17","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.599444741","BertzCT":"4465.730086","CHCl3_3DPSA":"156.0","Caco2":"","Chi0":"101.0994116","Chi0n":"95.54101961","Chi0v":"27.54101961","Chi1":"53.81706099","Chi1n":"48.23007366","Chi1v":"14.58575739","Chi2n":"9.757910908","Chi2v":"9.757910908","Chi3n":"5.876575574","Chi3v":"5.876575574","Chi4n":"3.661401246","Chi4v":"3.661401246","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"304.3020301","EState_VSA10":"31.7328644","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":"61.74457613","ExactMolWt":"792.5149485","FpDensityMorgan1":"0.701754386","FpDensityMorgan2":"1.175438596","FpDensityMorgan3":"1.719298246","FractionCSP3":"0.727272727","H2O_3DPSA":"160.0","HELM":"PEPTIDE2351{L.[dL].[Cha].[Cha].[dP].Y}$PEPTIDE2351,PEPTIDE2351,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2351{L.[dL].[Cha].[Cha].[dP].Y}$PEPTIDE2351,PEPTIDE2351,1:R1-6:R2$$$","HallKierAlpha":"-4.16","HeavyAtomCount":"57","HeavyAtomMolWt":"724.519","ID":"2351","Ipc":"4.92e+41","Kappa1":"9.111403391","Kappa2":"21.02011173","Kappa3":"12.91849482","LabuteASA":"434.4633372","MDCK":"","MaxAbsEStateIndex":"16.94624544","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.94624544","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.799673531","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.342584742","MinPartialCharge":"-0.507966645","MolLogP":"4.3963","MolMR":"217.4933","MolWt":"793.063","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"6","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"2","NumAliphaticHeterocycles":"2","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"7","NumHDonors":"6","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"15","NumSaturatedCarbocycles":"2","NumSaturatedHeterocycles":"2","NumSaturatedRings":"4","NumValenceElectrons":"316","Original_Name_in_Source_Literature":"1NMe3perNH-34Cha6Y(57)","PAMPA":"-5.36","PC1":"0.71233344","PC2":"-0.768411063","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":"103.2216549","PEOE_VSA7":"79.46166906","PEOE_VSA8":"84.14922951","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.96","RRCK":"-5.96","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"125.9222722","SMR_VSA10":"35.44307838","SMR_VSA2":"1.431199657","SMR_VSA3":"31.4489765","SMR_VSA4":"23.57583074","SMR_VSA5":"171.8546466","SMR_VSA6":"6.496859684","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dL', 'Cha', 'Cha', 'dP', 'Y']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 1.7436999999999996, 1.7436999999999996, 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":"219.9248489","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2351","TPSA":"186.04","T_PAMPA":"","VSA_EState1":"608.3575626","VSA_EState10":"0.0","VSA_EState2":"97.22952715","VSA_EState3":"-9.961534702","VSA_EState4":"-2.742639906","VSA_EState5":"-54.85797553","VSA_EState6":"-50.91653677","VSA_EState7":"-101.2600452","VSA_EState8":"-28.34835765","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"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":"0.202887645"},"row_index":56,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.27e-16","BCUT2D_CHGLO":"-2.741573723","BCUT2D_LOGPHI":"-3.55e-16","BCUT2D_LOGPLOW":"-2.900432902","BCUT2D_MRHI":"-2.32e-16","BCUT2D_MRLOW":"-1.136047084","BCUT2D_MWHI":"9.06e-17","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"8.554593576","BertzCT":"6928.062577","CHCl3_3DPSA":"194.0","Caco2":"","Chi0":"161.77062","Chi0n":"152.2265773","Chi0v":"41.22657733","Chi1":"83.88520409","Chi1n":"75.24356199","Chi1v":"20.13821102","Chi2n":"13.90788285","Chi2v":"13.90788285","Chi3n":"8.204306808","Chi3v":"8.204306808","Chi4n":"4.732358268","Chi4v":"4.732358268","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"449.8928451","EState_VSA10":"45.39936644","EState_VSA11":"52.73990902","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"107.0400496","ExactMolWt":"1217.836283","FpDensityMorgan1":"0.534883721","FpDensityMorgan2":"1.046511628","FpDensityMorgan3":"1.546511628","FractionCSP3":"0.790322581","H2O_3DPSA":"195.0","HELM":"PEPTIDE2352{T.[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[Me_Bmt(E)]}$PEPTIDE2352,PEPTIDE2352,1:R1-11:R2$$$","HELM_URL":"PEPTIDE2352{T.[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[Me_Bmt(E)]}$PEPTIDE2352,PEPTIDE2352,1:R1-11:R2$$$","HallKierAlpha":"-6.17","HeavyAtomCount":"86","HeavyAtomMolWt":"1106.746","ID":"2352","Ipc":"3.32e+73","Kappa1":"13.62247068","Kappa2":"34.98459366","Kappa3":"21.60304375","LabuteASA":"669.5460734","MDCK":"","MaxAbsEStateIndex":"18.06384552","MaxAbsPartialCharge":"0.390716756","MaxEStateIndex":"18.06384552","MaxPartialCharge":"0.247548575","MinAbsEStateIndex":"3.150058612","MinAbsPartialCharge":"0.247548575","MinEStateIndex":"-8.400210886","MinPartialCharge":"-0.390716756","MolLogP":"2.2398","MolMR":"329.8344","MolWt":"1218.634","Molecule_Shape":"Circle","Monomer_Length":"11","Monomer_Length_in_Main_Chain":"11","NHOHCount":"6","NOCount":"24","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"13","NumHDonors":"6","NumHeteroatoms":"24","NumRadicalElectrons":"0","NumRotatableBonds":"41","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"492","Original_Name_in_Source_Literature":"CSC(58)","PAMPA":"-5.81","PC1":"-7.502158518","PC2":"0.44057271","PEOE_VSA1":"65.75623791","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"67.84137634","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"52.73990902","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"101.178741","PEOE_VSA7":"100.5298968","PEOE_VSA8":"170.8282998","PEOE_VSA9":"40.58903264","PSA":"","Permeability":"-6.34","RRCK":"-6.34","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C","SMR_VSA1":"212.5345421","SMR_VSA10":"64.97897702","SMR_VSA2":"2.862399314","SMR_VSA3":"55.53862153","SMR_VSA4":"41.2577038","SMR_VSA5":"220.6857512","SMR_VSA6":"55.32764799","SMR_VSA7":"12.10414349","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[934]","Same_Peptides_Permeability":"[['-5.56']]","Same_Peptides_Source":"['2015_Ahlbach']","Sequence":"['T', 'Sar', 'meL', 'V', 'meL', 'A', 'dA', 'meL', 'meL', 'meV', 'Me_Bmt(E)']","Sequence_LogP":"[-0.1918000000000002, -0.2531000000000001, 1.1616, 0.4292999999999995, 1.1616, -0.2068000000000003, -0.2068000000000003, 1.1616, 1.1616, 0.7715000000000001, 1.7328]","Sequence_TPSA":"[38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31, 20.31, 20.31, 29.54]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"240.0249696","SlogP_VSA3":"52.73990902","SlogP_VSA4":"41.2577038","SlogP_VSA5":"292.2764389","SlogP_VSA6":"12.10414349","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"934","TPSA":"299.03","T_PAMPA":"","VSA_EState1":"993.5121549","VSA_EState10":"0.0","VSA_EState2":"165.9701819","VSA_EState3":"-5.768725005","VSA_EState4":"0.0","VSA_EState5":"-108.8469364","VSA_EState6":"-86.03794596","VSA_EState7":"-51.37905039","VSA_EState8":"-163.5330124","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"2","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"11","fr_C_O_noCOO":"11","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"2","fr_amide":"11","fr_amidine":"0","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":"0.128504548"},"row_index":57,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.79e-16","BCUT2D_CHGLO":"-2.74134246","BCUT2D_LOGPHI":"-3.57e-16","BCUT2D_LOGPLOW":"-2.888561412","BCUT2D_MRHI":"-2.58e-16","BCUT2D_MRLOW":"-1.136047086","BCUT2D_MWHI":"2.14e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"8.403208466","BertzCT":"6779.4447","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"158.5635132","Chi0n":"149.318329","Chi0v":"40.31832904","Chi1":"82.07454392","Chi1n":"73.88118955","Chi1v":"19.68408688","Chi2n":"13.5787587","Chi2v":"13.5787587","Chi3n":"7.989230526","Chi3v":"7.989230526","Chi4n":"4.58446417","Chi4v":"4.58446417","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"443.812827","EState_VSA10":"41.28709077","EState_VSA11":"52.73990902","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"108.350367","ExactMolWt":"1187.825718","FpDensityMorgan1":"0.535714286","FpDensityMorgan2":"1.011904762","FpDensityMorgan3":"1.511904762","FractionCSP3":"0.786885246","H2O_3DPSA":"185.0","HELM":"PEPTIDE2353{A.[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[Me_Bmt(E)]}$PEPTIDE2353,PEPTIDE2353,1:R1-11:R2$$$","HELM_URL":"PEPTIDE2353{A.[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[Me_Bmt(E)]}$PEPTIDE2353,PEPTIDE2353,1:R1-11:R2$$$","HallKierAlpha":"-6.13","HeavyAtomCount":"84","HeavyAtomMolWt":"1078.736","ID":"2353","Ipc":"8.76e+72","Kappa1":"13.17664258","Kappa2":"34.12545164","Kappa3":"21.1302489","LabuteASA":"655.4902863","MDCK":"","MaxAbsEStateIndex":"17.92727865","MaxAbsPartialCharge":"0.390126486","MaxEStateIndex":"17.92727865","MaxPartialCharge":"0.245641963","MinAbsEStateIndex":"3.056703407","MinAbsPartialCharge":"0.245641963","MinEStateIndex":"-8.347806708","MinPartialCharge":"-0.390126486","MolLogP":"2.8789","MolMR":"323.8276","MolWt":"1188.608","Molecule_Shape":"Circle","Monomer_Length":"11","Monomer_Length_in_Main_Chain":"11","NHOHCount":"5","NOCount":"23","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"39","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"480","Original_Name_in_Source_Literature":"CSB(59)","PAMPA":"-6.18","PC1":"-6.371246997","PC2":"-0.233538379","PEOE_VSA1":"60.64742972","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"66.41017668","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"52.73990902","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"101.178741","PEOE_VSA7":"100.5298968","PEOE_VSA8":"170.8282998","PEOE_VSA9":"33.13825605","PSA":"","Permeability":"-5.87","RRCK":"-5.87","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C","SMR_VSA1":"206.0549754","SMR_VSA10":"64.97897702","SMR_VSA2":"1.431199657","SMR_VSA3":"55.53862153","SMR_VSA4":"41.2577038","SMR_VSA5":"214.6057332","SMR_VSA6":"55.32764799","SMR_VSA7":"12.10414349","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[933]","Same_Peptides_Permeability":"[['-5.10']]","Same_Peptides_Source":"['2015_Ahlbach']","Sequence":"['A', 'Sar', 'meL', 'V', 'meL', 'A', 'dA', 'meL', 'meL', 'meV', 'Me_Bmt(E)']","Sequence_LogP":"[-0.2068000000000003, -0.2531000000000001, 1.1616, 0.4292999999999995, 1.1616, -0.2068000000000003, -0.2068000000000003, 1.1616, 1.1616, 0.7715000000000001, 1.7328]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31, 20.31, 20.31, 29.54]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"227.4049437","SlogP_VSA3":"52.73990902","SlogP_VSA4":"41.2577038","SlogP_VSA5":"290.9056803","SlogP_VSA6":"12.10414349","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"933","TPSA":"278.8","T_PAMPA":"","VSA_EState1":"972.6029423","VSA_EState10":"0.0","VSA_EState2":"164.8853006","VSA_EState3":"-9.158377527","VSA_EState4":"0.0","VSA_EState5":"-107.6768458","VSA_EState6":"-85.02040876","VSA_EState7":"-43.9493095","VSA_EState8":"-162.5166345","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"11","fr_C_O_noCOO":"11","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"2","fr_amide":"11","fr_amidine":"0","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":"0.157205419"},"row_index":58,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.27e-16","BCUT2D_CHGLO":"-2.734643242","BCUT2D_LOGPHI":"-4.02e-16","BCUT2D_LOGPLOW":"-2.877833018","BCUT2D_MRHI":"-2.09e-16","BCUT2D_MRLOW":"-1.136037521","BCUT2D_MWHI":"1.37e-17","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"8.197978529","BertzCT":"6414.833729","CHCl3_3DPSA":"197.0","Caco2":"","Chi0":"152.2017059","Chi0n":"143.4100807","Chi0v":"38.41008075","Chi1":"78.44849961","Chi1n":"71.01881711","Chi1v":"18.72996273","Chi2n":"12.87463456","Chi2v":"12.87463456","Chi3n":"7.54049387","Chi3v":"7.54049387","Chi4n":"4.316699149","Chi4v":"4.316699149","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"425.6286655","EState_VSA10":"42.65784933","EState_VSA11":"52.73990902","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"101.4361332","ExactMolWt":"1131.799503","FpDensityMorgan1":"0.45","FpDensityMorgan2":"0.85","FpDensityMorgan3":"1.3","FractionCSP3":"0.810344828","H2O_3DPSA":"167.0","HELM":"PEPTIDE2354{[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[Me_Abu].[meL]}$PEPTIDE2354,PEPTIDE2354,1:R1-11:R2$$$","HELM_URL":"PEPTIDE2354{[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[Me_Abu].[meL]}$PEPTIDE2354,PEPTIDE2354,1:R1-11:R2$$$","HallKierAlpha":"-5.83","HeavyAtomCount":"80","HeavyAtomMolWt":"1026.704","ID":"2354","Ipc":"5.17e+68","Kappa1":"12.36983201","Kappa2":"32.57112852","Kappa3":"20.30672079","LabuteASA":"626.584277","MDCK":"","MaxAbsEStateIndex":"17.56874474","MaxAbsPartialCharge":"0.342808068","MaxEStateIndex":"17.56874474","MaxPartialCharge":"0.245337648","MinAbsEStateIndex":"3.054010934","MinAbsPartialCharge":"0.245337648","MinEStateIndex":"-8.162952153","MinPartialCharge":"-0.342808068","MolLogP":"3.1059","MolMR":"308.7508","MolWt":"1132.544","Molecule_Shape":"Circle","Monomer_Length":"11","Monomer_Length_in_Main_Chain":"11","NHOHCount":"4","NOCount":"22","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"36","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"458","Original_Name_in_Source_Literature":"CSA-1Leu11Abu(60)","PAMPA":"-5.83","PC1":"-4.572484883","PC2":"-0.912810796","PEOE_VSA1":"55.53862153","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"64.97897702","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"52.73990902","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"95.92648964","PEOE_VSA7":"93.67800466","PEOE_VSA8":"170.8282998","PEOE_VSA9":"22.94596236","PSA":"","Permeability":"-5.57","RRCK":"-5.57","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O","SMR_VSA1":"196.8338915","SMR_VSA10":"64.97897702","SMR_VSA2":"0.0","SMR_VSA3":"55.53862153","SMR_VSA4":"35.36374611","SMR_VSA5":"214.4196729","SMR_VSA6":"55.32764799","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', 'Sar', 'meL', 'V', 'meL', 'A', 'dA', 'meL', 'meL', 'Me_Abu', 'meL']","Sequence_LogP":"[0.1833, -0.2531000000000001, 1.1616, 0.4292999999999995, 1.1616, -0.2068000000000003, -0.2068000000000003, 1.1616, 1.1616, 0.5255000000000001, 1.1616]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31, 20.31, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"214.7849178","SlogP_VSA3":"52.73990902","SlogP_VSA4":"35.36374611","SlogP_VSA5":"292.6873624","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2354","TPSA":"258.57","T_PAMPA":"","VSA_EState1":"931.25987","VSA_EState10":"0.0","VSA_EState2":"163.5552342","VSA_EState3":"-12.84221492","VSA_EState4":"0.0","VSA_EState5":"-98.59548082","VSA_EState6":"-77.1802684","VSA_EState7":"-50.77667443","VSA_EState8":"-154.3371324","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"11","fr_C_O_noCOO":"11","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"11","fr_amidine":"0","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":"0.208447863"},"row_index":59,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.61e-16","BCUT2D_CHGLO":"-2.74140829","BCUT2D_LOGPHI":"-3.55e-16","BCUT2D_LOGPLOW":"-2.877888951","BCUT2D_MRHI":"-2.48e-16","BCUT2D_MRLOW":"-1.136049277","BCUT2D_MWHI":"2.19e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"8.312641752","BertzCT":"6516.958572","CHCl3_3DPSA":"184.0","Caco2":"","Chi0":"154.7017059","Chi0n":"145.9100807","Chi0v":"38.91008075","Chi1":"79.69849961","Chi1n":"72.26881711","Chi1v":"18.97996273","Chi2n":"13.12463456","Chi2v":"13.12463456","Chi3n":"7.65889557","Chi3v":"7.65889557","Chi4n":"4.426067217","Chi4v":"4.426067217","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"432.0015904","EState_VSA10":"42.65784933","EState_VSA11":"52.73990902","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"104.1776503","ExactMolWt":"1145.815153","FpDensityMorgan1":"0.456790123","FpDensityMorgan2":"0.87654321","FpDensityMorgan3":"1.333333333","FractionCSP3":"0.813559322","H2O_3DPSA":"186.0","HELM":"PEPTIDE2355{[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[meL]}$PEPTIDE2355,PEPTIDE2355,1:R1-11:R2$$$","HELM_URL":"PEPTIDE2355{[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[meL]}$PEPTIDE2355,PEPTIDE2355,1:R1-11:R2$$$","HallKierAlpha":"-5.83","HeavyAtomCount":"81","HeavyAtomMolWt":"1038.715","ID":"2355","Ipc":"5.0999999999999995e+70","Kappa1":"12.46084207","Kappa2":"32.71656429","Kappa3":"20.83429526","LabuteASA":"635.7591601","MDCK":"","MaxAbsEStateIndex":"17.79536039","MaxAbsPartialCharge":"0.342808068","MaxEStateIndex":"17.79536039","MaxPartialCharge":"0.245552546","MinAbsEStateIndex":"3.085519198","MinAbsPartialCharge":"0.245552546","MinEStateIndex":"-8.288377323","MinPartialCharge":"-0.342808068","MolLogP":"3.3519","MolMR":"313.2978","MolWt":"1146.571","Molecule_Shape":"Circle","Monomer_Length":"11","Monomer_Length_in_Main_Chain":"11","NHOHCount":"4","NOCount":"22","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"37","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"464","Original_Name_in_Source_Literature":"CSA-1Leu(61)","PAMPA":"-6.11","PC1":"-4.991113153","PC2":"-0.982520382","PEOE_VSA1":"55.53862153","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"64.97897702","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"52.73990902","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"102.7783818","PEOE_VSA7":"93.19903744","PEOE_VSA8":"173.5698169","PEOE_VSA9":"22.94596236","PSA":"","Permeability":"-5.75","RRCK":"-5.75","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O","SMR_VSA1":"199.5754086","SMR_VSA10":"64.97897702","SMR_VSA2":"0.0","SMR_VSA3":"55.53862153","SMR_VSA4":"41.2577038","SMR_VSA5":"214.8986401","SMR_VSA6":"55.32764799","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', 'Sar', 'meL', 'V', 'meL', 'A', 'dA', 'meL', 'meL', 'meV', 'meL']","Sequence_LogP":"[0.1833, -0.2531000000000001, 1.1616, 0.4292999999999995, 1.1616, -0.2068000000000003, -0.2068000000000003, 1.1616, 1.1616, 0.7715000000000001, 1.1616]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31, 20.31, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"214.7849178","SlogP_VSA3":"52.73990902","SlogP_VSA4":"41.2577038","SlogP_VSA5":"295.9078467","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2355","TPSA":"258.57","T_PAMPA":"","VSA_EState1":"952.3301975","VSA_EState10":"0.0","VSA_EState2":"164.2491691","VSA_EState3":"-12.94975673","VSA_EState4":"0.0","VSA_EState5":"-106.938151","VSA_EState6":"-77.98424687","VSA_EState7":"-43.98949405","VSA_EState8":"-162.3843847","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"11","fr_C_O_noCOO":"11","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"11","fr_amidine":"0","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":"0.208027212"},"row_index":60,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.72e-16","BCUT2D_CHGLO":"-2.741631859","BCUT2D_LOGPHI":"-3.95e-16","BCUT2D_LOGPLOW":"-2.890258212","BCUT2D_MRHI":"-2.31e-16","BCUT2D_MRLOW":"-1.136047084","BCUT2D_MWHI":"1.15e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"8.516208569","BertzCT":"6899.875158","CHCl3_3DPSA":"207.0","Caco2":"","Chi0":"161.0635132","Chi0n":"151.818329","Chi0v":"40.81832904","Chi1":"83.32454392","Chi1n":"75.13118955","Chi1v":"19.93408688","Chi2n":"13.7037587","Chi2v":"13.7037587","Chi3n":"8.107632225","Chi3v":"8.107632225","Chi4n":"4.665881388","Chi4v":"4.665881388","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"450.1857519","EState_VSA10":"44.02860789","EState_VSA11":"52.73990902","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"108.350367","ExactMolWt":"1201.841368","FpDensityMorgan1":"0.564705882","FpDensityMorgan2":"1.082352941","FpDensityMorgan3":"1.588235294","FractionCSP3":"0.790322581","H2O_3DPSA":"181.0","HELM":"PEPTIDE2356{[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[Me_Bmt(E)]}$PEPTIDE2356,PEPTIDE2356,1:R1-11:R2$$$","HELM_URL":"PEPTIDE2356{[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[Me_Bmt(E)]}$PEPTIDE2356,PEPTIDE2356,1:R1-11:R2$$$","HallKierAlpha":"-6.13","HeavyAtomCount":"85","HeavyAtomMolWt":"1090.747","ID":"2356","Ipc":"4.96e+74","Kappa1":"13.26598462","Kappa2":"34.87150528","Kappa3":"21.65558178","LabuteASA":"664.6651694","MDCK":"","MaxAbsEStateIndex":"18.025327","MaxAbsPartialCharge":"0.390126486","MaxEStateIndex":"18.025327","MaxPartialCharge":"0.245643649","MinAbsEStateIndex":"3.146713736","MinAbsPartialCharge":"0.245643649","MinEStateIndex":"-8.388333089","MinPartialCharge":"-0.390126486","MolLogP":"3.269","MolMR":"328.4446","MolWt":"1202.635","Molecule_Shape":"Circle","Monomer_Length":"11","Monomer_Length_in_Main_Chain":"11","NHOHCount":"5","NOCount":"23","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"40","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"486","Original_Name_in_Source_Literature":"CSA(62)","PAMPA":"-6.15","PC1":"-6.620415814","PC2":"-0.186784244","PEOE_VSA1":"60.64742972","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"66.41017668","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"52.73990902","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"108.0306331","PEOE_VSA7":"100.0509296","PEOE_VSA8":"173.5698169","PEOE_VSA9":"33.13825605","PSA":"","Permeability":"-5.87","RRCK":"-5.87","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C","SMR_VSA1":"208.7964925","SMR_VSA10":"64.97897702","SMR_VSA2":"1.431199657","SMR_VSA3":"55.53862153","SMR_VSA4":"41.2577038","SMR_VSA5":"220.9786581","SMR_VSA6":"55.32764799","SMR_VSA7":"12.10414349","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA'], ['RRCK'], ['PAMPA'], ['RRCK'], ['PAMPA'], ['RRCK'], ['PAMPA', 'Caco2'], ['PAMPA']]","Same_Peptides_ID":"[1, 22, 932, 981, 1822, 1862, 7188, 7353]","Same_Peptides_Permeability":"[['-6.60'], ['-5.96'], ['-5.01'], ['-5.96'], ['-6.20'], ['-5.25'], ['-5.71', '-5.58'], ['-5.72']]","Same_Peptides_Source":"['2006_Rezai_1', '2011_White', '2015_Ahlbach', '2015_Bockus_1', '2016_Hickey', '2017_Price', '2021_Lee', '2022_Lee']","Sequence":"['Abu', 'Sar', 'meL', 'V', 'meL', 'A', 'dA', 'meL', 'meL', 'meV', 'Me_Bmt(E)']","Sequence_LogP":"[0.1833, -0.2531000000000001, 1.1616, 0.4292999999999995, 1.1616, -0.2068000000000003, -0.2068000000000003, 1.1616, 1.1616, 0.7715000000000001, 1.7328]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31, 20.31, 20.31, 29.54]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"227.4049437","SlogP_VSA3":"52.73990902","SlogP_VSA4":"41.2577038","SlogP_VSA5":"300.0201224","SlogP_VSA6":"12.10414349","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"1","TPSA":"278.8","T_PAMPA":"","VSA_EState1":"992.9384945","VSA_EState10":"0.0","VSA_EState2":"165.6557411","VSA_EState3":"-9.339386785","VSA_EState4":"0.0","VSA_EState5":"-108.5974979","VSA_EState6":"-85.82308579","VSA_EState7":"-51.24993928","VSA_EState8":"-163.1676591","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"11","fr_C_O_noCOO":"11","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"2","fr_amide":"11","fr_amidine":"0","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":"0.147924715"},"row_index":61,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.72e-16","BCUT2D_CHGLO":"-2.741631859","BCUT2D_LOGPHI":"-3.95e-16","BCUT2D_LOGPLOW":"-2.890258212","BCUT2D_MRHI":"-2.31e-16","BCUT2D_MRLOW":"-1.136047084","BCUT2D_MWHI":"1.15e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"8.516208569","BertzCT":"6899.875158","CHCl3_3DPSA":"197.0","Caco2":"","Chi0":"161.0635132","Chi0n":"151.818329","Chi0v":"40.81832904","Chi1":"83.32454392","Chi1n":"75.13118955","Chi1v":"19.93408688","Chi2n":"13.7037587","Chi2v":"13.7037587","Chi3n":"8.107632225","Chi3v":"8.107632225","Chi4n":"4.665881388","Chi4v":"4.665881388","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"450.1857519","EState_VSA10":"44.02860789","EState_VSA11":"52.73990902","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"108.350367","ExactMolWt":"1201.841368","FpDensityMorgan1":"0.564705882","FpDensityMorgan2":"1.082352941","FpDensityMorgan3":"1.588235294","FractionCSP3":"0.790322581","H2O_3DPSA":"181.0","HELM":"PEPTIDE2357{[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[Me_dV].[Me_Bmt(E)]}$PEPTIDE2357,PEPTIDE2357,1:R1-11:R2$$$","HELM_URL":"PEPTIDE2357{[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[Me_dV].[Me_Bmt(E)]}$PEPTIDE2357,PEPTIDE2357,1:R1-11:R2$$$","HallKierAlpha":"-6.13","HeavyAtomCount":"85","HeavyAtomMolWt":"1090.747","ID":"2357","Ipc":"4.96e+74","Kappa1":"13.26598462","Kappa2":"34.87150528","Kappa3":"21.65558178","LabuteASA":"664.6651694","MDCK":"","MaxAbsEStateIndex":"18.025327","MaxAbsPartialCharge":"0.390126486","MaxEStateIndex":"18.025327","MaxPartialCharge":"0.245643649","MinAbsEStateIndex":"3.146713736","MinAbsPartialCharge":"0.245643649","MinEStateIndex":"-8.388333089","MinPartialCharge":"-0.390126486","MolLogP":"3.269","MolMR":"328.4446","MolWt":"1202.635","Molecule_Shape":"Circle","Monomer_Length":"11","Monomer_Length_in_Main_Chain":"11","NHOHCount":"5","NOCount":"23","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"40","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"486","Original_Name_in_Source_Literature":"CSH(63)","PAMPA":"-5.68","PC1":"-6.620415814","PC2":"-0.186784244","PEOE_VSA1":"60.64742972","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"66.41017668","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"52.73990902","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"108.0306331","PEOE_VSA7":"100.0509296","PEOE_VSA8":"173.5698169","PEOE_VSA9":"33.13825605","PSA":"","Permeability":"-5.95","RRCK":"-5.95","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C","SMR_VSA1":"208.7964925","SMR_VSA10":"64.97897702","SMR_VSA2":"1.431199657","SMR_VSA3":"55.53862153","SMR_VSA4":"41.2577038","SMR_VSA5":"220.9786581","SMR_VSA6":"55.32764799","SMR_VSA7":"12.10414349","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[937]","Same_Peptides_Permeability":"[['-5.36']]","Same_Peptides_Source":"['2015_Ahlbach']","Sequence":"['Abu', 'Sar', 'meL', 'V', 'meL', 'A', 'dA', 'meL', 'meL', 'Me_dV', 'Me_Bmt(E)']","Sequence_LogP":"[0.1833, -0.2531000000000001, 1.1616, 0.4292999999999995, 1.1616, -0.2068000000000003, -0.2068000000000003, 1.1616, 1.1616, 0.7715000000000001, 1.7328]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31, 20.31, 20.31, 29.54]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"227.4049437","SlogP_VSA3":"52.73990902","SlogP_VSA4":"41.2577038","SlogP_VSA5":"300.0201224","SlogP_VSA6":"12.10414349","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"937","TPSA":"278.8","T_PAMPA":"","VSA_EState1":"992.9384945","VSA_EState10":"0.0","VSA_EState2":"165.6557411","VSA_EState3":"-9.339386785","VSA_EState4":"0.0","VSA_EState5":"-108.5974979","VSA_EState6":"-85.82308579","VSA_EState7":"-51.24993928","VSA_EState8":"-163.1676591","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"11","fr_C_O_noCOO":"11","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"2","fr_amide":"11","fr_amidine":"0","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":"0.147924715"},"row_index":62,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.48e-16","BCUT2D_CHGLO":"-2.74237512","BCUT2D_LOGPHI":"-3.79e-16","BCUT2D_LOGPLOW":"-2.895690996","BCUT2D_MRHI":"-2.66e-16","BCUT2D_MRLOW":"-1.136047085","BCUT2D_MWHI":"-1.29e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"8.632724502","BertzCT":"7003.043316","CHCl3_3DPSA":"183.0","Caco2":"","Chi0":"163.5635132","Chi0n":"154.318329","Chi0v":"41.31832904","Chi1":"84.57454392","Chi1n":"76.38118955","Chi1v":"20.18408688","Chi2n":"13.9537587","Chi2v":"13.9537587","Chi3n":"8.226033925","Chi3v":"8.226033925","Chi4n":"4.747298605","Chi4v":"4.747298605","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"456.5586768","EState_VSA10":"50.88240067","EState_VSA11":"52.73990902","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"104.2380914","ExactMolWt":"1215.857018","FpDensityMorgan1":"0.523255814","FpDensityMorgan2":"0.988372093","FpDensityMorgan3":"1.476744186","FractionCSP3":"0.793650794","H2O_3DPSA":"164.0","HELM":"PEPTIDE2358{V.[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[Me_Bmt(E)]}$PEPTIDE2358,PEPTIDE2358,1:R1-11:R2$$$","HELM_URL":"PEPTIDE2358{V.[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[Me_Bmt(E)]}$PEPTIDE2358,PEPTIDE2358,1:R1-11:R2$$$","HallKierAlpha":"-6.13","HeavyAtomCount":"86","HeavyAtomMolWt":"1102.758","ID":"2358","Ipc":"5.85e+75","Kappa1":"13.35604904","Kappa2":"35.0143527","Kappa3":"21.6247936","LabuteASA":"673.8400525","MDCK":"","MaxAbsEStateIndex":"18.1316233","MaxAbsPartialCharge":"0.390126486","MaxEStateIndex":"18.1316233","MaxPartialCharge":"0.245652497","MinAbsEStateIndex":"3.158825925","MinAbsPartialCharge":"0.245652497","MinEStateIndex":"-8.473297013","MinPartialCharge":"-0.390126486","MolLogP":"3.515","MolMR":"332.9916","MolWt":"1216.662","Molecule_Shape":"Circle","Monomer_Length":"11","Monomer_Length_in_Main_Chain":"11","NHOHCount":"5","NOCount":"23","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"41","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"492","Original_Name_in_Source_Literature":"CSD(64)","PAMPA":"-6.78","PC1":"-7.124123568","PC2":"-0.187033899","PEOE_VSA1":"60.64742972","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"66.41017668","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"52.73990902","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"114.8825253","PEOE_VSA7":"99.57196234","PEOE_VSA8":"176.311334","PEOE_VSA9":"33.13825605","PSA":"","Permeability":"-6.13","RRCK":"-6.13","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C","SMR_VSA1":"211.5380096","SMR_VSA10":"64.97897702","SMR_VSA2":"1.431199657","SMR_VSA3":"55.53862153","SMR_VSA4":"47.15166148","SMR_VSA5":"221.4576253","SMR_VSA6":"55.32764799","SMR_VSA7":"12.10414349","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[935]","Same_Peptides_Permeability":"[['-5.36']]","Same_Peptides_Source":"['2015_Ahlbach']","Sequence":"['V', 'Sar', 'meL', 'V', 'meL', 'A', 'dA', 'meL', 'meL', 'meV', 'Me_Bmt(E)']","Sequence_LogP":"[0.4292999999999995, -0.2531000000000001, 1.1616, 0.4292999999999995, 1.1616, -0.2068000000000003, -0.2068000000000003, 1.1616, 1.1616, 0.7715000000000001, 1.7328]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31, 20.31, 20.31, 29.54]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"227.4049437","SlogP_VSA3":"52.73990902","SlogP_VSA4":"47.15166148","SlogP_VSA5":"303.2406067","SlogP_VSA6":"12.10414349","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"935","TPSA":"278.8","T_PAMPA":"","VSA_EState1":"1013.846963","VSA_EState10":"0.0","VSA_EState2":"166.4261817","VSA_EState3":"-9.520396042","VSA_EState4":"0.0","VSA_EState5":"-116.8265839","VSA_EState6":"-86.62576281","VSA_EState7":"-44.55870141","VSA_EState8":"-171.0750342","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"11","fr_C_O_noCOO":"11","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"2","fr_amide":"11","fr_amidine":"0","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":"0.147475513"},"row_index":63,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.28e-16","BCUT2D_CHGLO":"-2.736577759","BCUT2D_LOGPHI":"-3.62e-16","BCUT2D_LOGPLOW":"-2.878416931","BCUT2D_MRHI":"-2.25e-16","BCUT2D_MRLOW":"-1.136047008","BCUT2D_MWHI":"8.45e-17","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"8.544325873","BertzCT":"6977.151421","CHCl3_3DPSA":"160.0","Caco2":"","Chi0":"161.9337567","Chi0n":"152.318329","Chi0v":"41.31832904","Chi1":"83.66858429","Chi1n":"75.47294126","Chi1v":"20.18408688","Chi2n":"13.9537587","Chi2v":"13.9537587","Chi3n":"8.226033925","Chi3v":"8.226033925","Chi4n":"4.747298605","Chi4v":"4.747298605","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"456.2619038","EState_VSA10":"41.28709077","EState_VSA11":"57.53444621","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"111.031443","ExactMolWt":"1213.841368","FpDensityMorgan1":"0.523255814","FpDensityMorgan2":"0.988372093","FpDensityMorgan3":"1.476744186","FractionCSP3":"0.777777778","H2O_3DPSA":"181.0","HELM":"PEPTIDE2359{V.[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[Mono70]}$PEPTIDE2359,PEPTIDE2359,1:R1-11:R2$$$","HELM_URL":"PEPTIDE2359{V.[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[Mono70]}$PEPTIDE2359,PEPTIDE2359,1:R1-11:R2$$$","HallKierAlpha":"-6.42","HeavyAtomCount":"86","HeavyAtomMolWt":"1102.758","ID":"2359","Ipc":"9.72e+73","Kappa1":"13.52923806","Kappa2":"34.7987363","Kappa3":"21.46728239","LabuteASA":"670.3107296","MDCK":"","MaxAbsEStateIndex":"17.95595625","MaxAbsPartialCharge":"0.342808068","MaxEStateIndex":"17.95595625","MaxPartialCharge":"0.250715241","MinAbsEStateIndex":"3.152250279","MinAbsPartialCharge":"0.250715241","MinEStateIndex":"-8.394783466","MinPartialCharge":"-0.342808068","MolLogP":"3.7232","MolMR":"331.9918","MolWt":"1214.646","Molecule_Shape":"Circle","Monomer_Length":"11","Monomer_Length_in_Main_Chain":"11","NHOHCount":"4","NOCount":"23","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"4","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"40","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"490","Original_Name_in_Source_Literature":"Valspodar(66)","PAMPA":"-6.81","PC1":"-6.579472934","PC2":"-0.791107408","PEOE_VSA1":"55.53862153","PEOE_VSA10":"54.16103222","PEOE_VSA11":"17.44850573","PEOE_VSA12":"59.07179729","PEOE_VSA13":"5.907179729","PEOE_VSA14":"0.0","PEOE_VSA2":"57.53444621","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"114.8825253","PEOE_VSA7":"93.67800466","PEOE_VSA8":"182.2052917","PEOE_VSA9":"25.68747947","PSA":"","Permeability":"-6.66","RRCK":"-6.66","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"C/C=C/C[C@@H](C)C(=O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C","SMR_VSA1":"209.85298","SMR_VSA10":"70.76222197","SMR_VSA2":"0.0","SMR_VSA3":"55.53862153","SMR_VSA4":"47.15166148","SMR_VSA5":"215.3776073","SMR_VSA6":"55.32764799","SMR_VSA7":"12.10414349","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['V', 'Sar', 'meL', 'V', 'meL', 'A', 'dA', 'meL', 'meL', 'meV', 'Mono70']","Sequence_LogP":"[0.4292999999999995, -0.2531000000000001, 1.1616, 0.4292999999999995, 1.1616, -0.2068000000000003, -0.2068000000000003, 1.1616, 1.1616, 0.7715000000000001, 1.2869]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31, 20.31, 20.31, 37.38]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"220.5681628","SlogP_VSA3":"57.53444621","SlogP_VSA4":"47.15166148","SlogP_VSA5":"301.8698481","SlogP_VSA6":"12.10414349","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2359","TPSA":"275.64","T_PAMPA":"","VSA_EState1":"990.5090714","VSA_EState10":"0.0","VSA_EState2":"182.8141221","VSA_EState3":"-13.27413098","VSA_EState4":"0.0","VSA_EState5":"-121.5833122","VSA_EState6":"-86.10580215","VSA_EState7":"-36.45997123","VSA_EState8":"-170.3166436","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"12","fr_C_O_noCOO":"12","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"2","fr_amide":"11","fr_amidine":"0","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":"1","fr_ketone_Topliss":"1","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":"0.134993072"},"row_index":64,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.61e-16","BCUT2D_CHGLO":"-2.73592907","BCUT2D_LOGPHI":"-3.71e-16","BCUT2D_LOGPLOW":"-2.892598786","BCUT2D_MRHI":"-2.45e-16","BCUT2D_MRLOW":"-1.13604714","BCUT2D_MWHI":"6.97e-17","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"8.409559085","BertzCT":"6899.875158","CHCl3_3DPSA":"207.0","Caco2":"","Chi0":"161.0635132","Chi0n":"151.818329","Chi0v":"40.81832904","Chi1":"83.26970237","Chi1n":"75.1506722","Chi1v":"19.91460423","Chi2n":"13.56451889","Chi2v":"13.56451889","Chi3n":"7.978270994","Chi3v":"7.978270994","Chi4n":"4.591016252","Chi4v":"4.591016252","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"450.6577811","EState_VSA10":"45.44044996","EState_VSA11":"52.73990902","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"106.9191674","ExactMolWt":"1201.841368","FpDensityMorgan1":"0.623529412","FpDensityMorgan2":"1.164705882","FpDensityMorgan3":"1.682352941","FractionCSP3":"0.790322581","H2O_3DPSA":"208.0","HELM":"PEPTIDE2360{[Me_Bmt(E)].[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV]}$PEPTIDE2360,PEPTIDE2360,1:R3-11:R2$$$","HELM_URL":"PEPTIDE2360{[Me_Bmt(E)].[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV]}$PEPTIDE2360,PEPTIDE2360,1:R3-11:R2$$$","HallKierAlpha":"-6.13","HeavyAtomCount":"85","HeavyAtomMolWt":"1090.747","ID":"2360","Ipc":"3.8700000000000004e+73","Kappa1":"13.26598462","Kappa2":"35.48667389","Kappa3":"22.27046091","LabuteASA":"664.7458958","MDCK":"","MaxAbsEStateIndex":"17.83529772","MaxAbsPartialCharge":"0.458304896","MaxEStateIndex":"17.83529772","MaxPartialCharge":"0.328964614","MinAbsEStateIndex":"3.002245527","MinAbsPartialCharge":"0.328964614","MinEStateIndex":"-8.304786101","MinPartialCharge":"-0.458304896","MolLogP":"3.5809","MolMR":"328.6075","MolWt":"1202.635","Molecule_Shape":"Circle","Monomer_Length":"11","Monomer_Length_in_Main_Chain":"11","NHOHCount":"5","NOCount":"23","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"13","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"39","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"486","Original_Name_in_Source_Literature":"CSA-iso(67)","PAMPA":"-7.4","PC1":"-7.314522517","PC2":"-4.263793151","PEOE_VSA1":"60.68538811","PEOE_VSA10":"67.67078479","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"47.94537184","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"108.0306331","PEOE_VSA7":"107.0267565","PEOE_VSA8":"166.59399","PEOE_VSA9":"27.05823803","PSA":"","Permeability":"-6.78","RRCK":"-6.78","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"C/C=C/C[C@@H](C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H]1NC","SMR_VSA1":"209.8363893","SMR_VSA10":"65.04110258","SMR_VSA2":"0.0","SMR_VSA3":"55.94852515","SMR_VSA4":"41.2577038","SMR_VSA5":"220.9786581","SMR_VSA6":"55.32764799","SMR_VSA7":"12.10414349","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[938]","Same_Peptides_Permeability":"[['-5.22']]","Same_Peptides_Source":"['2015_Ahlbach']","Sequence":"['Me_Bmt(E)', 'Abu', 'Sar', 'meL', 'V', 'meL', 'A', 'dA', 'meL', 'meL', 'meV']","Sequence_LogP":"[1.7328, 0.1833, -0.2531000000000001, 1.1616, 0.4292999999999995, 1.1616, -0.2068000000000003, -0.2068000000000003, 1.1616, 1.1616, 0.7715000000000001]","Sequence_TPSA":"[29.54, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31, 20.31, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"216.0271517","SlogP_VSA3":"57.47677198","SlogP_VSA4":"41.2577038","SlogP_VSA5":"300.0201224","SlogP_VSA6":"12.10414349","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"938","TPSA":"276.59","T_PAMPA":"","VSA_EState1":"994.7681322","VSA_EState10":"0.0","VSA_EState2":"167.9700109","VSA_EState3":"-15.99039208","VSA_EState4":"0.0","VSA_EState5":"-107.9478372","VSA_EState6":"-85.12462387","VSA_EState7":"-51.62951276","VSA_EState8":"-161.6291106","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"11","fr_C_O_noCOO":"11","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"2","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":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.116062073"},"row_index":65,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.72e-16","BCUT2D_CHGLO":"-2.73101146","BCUT2D_LOGPHI":"-2.24e-16","BCUT2D_LOGPLOW":"-2.871539108","BCUT2D_MRHI":"-1.04e-16","BCUT2D_MRLOW":"-1.13616395","BCUT2D_MWHI":"1.57e-16","BCUT2D_MWLOW":"-0.249287768","BalabanJ":"3.703971422","BertzCT":"3779.121583","CHCl3_3DPSA":"109.0","Caco2":"","Chi0":"89.39230485","Chi0n":"84.13277132","Chi0v":"24.13277132","Chi1":"47.16303079","Chi1n":"42.19688083","Chi1v":"12.30245364","Chi2n":"8.474607156","Chi2v":"8.474607156","Chi3n":"5.171157736","Chi3v":"5.171157736","Chi4n":"3.171721711","Chi4v":"3.171721711","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"268.8522515","EState_VSA10":"20.60246186","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"61.72521855","ExactMolWt":"696.4574336","FpDensityMorgan1":"0.8","FpDensityMorgan2":"1.38","FpDensityMorgan3":"2.0","FractionCSP3":"0.684210526","H2O_3DPSA":"107.0","HELM":"PEPTIDE2361{A.[Me_dL].[meL].L.[dP].[meF]}$PEPTIDE2361,PEPTIDE2361,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2361{A.[Me_dL].[meL].L.[dP].[meF]}$PEPTIDE2361,PEPTIDE2361,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"50","HeavyAtomMolWt":"636.454","ID":"2361","Ipc":"3.97e+33","Kappa1":"8.001343729","Kappa2":"17.80740875","Kappa3":"10.06284685","LabuteASA":"382.6204234","MDCK":"","MaxAbsEStateIndex":"16.64792658","MaxAbsPartialCharge":"0.342781627","MaxEStateIndex":"16.64792658","MaxPartialCharge":"0.245339747","MinAbsEStateIndex":"1.757372588","MinAbsPartialCharge":"0.245339747","MinEStateIndex":"-7.212947355","MinPartialCharge":"-0.342781627","MolLogP":"2.8425","MolMR":"192.4554","MolWt":"696.934","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"278","Original_Name_in_Source_Literature":"1NMe3-1Ala6F(68)","PAMPA":"-5.03","PC1":"4.211018358","PC2":"-0.314276681","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"61.96184117","PEOE_VSA8":"98.22291743","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-4.6","RRCK":"-4.6","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)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O","SMR_VSA1":"111.0949035","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"122.308149","SMR_VSA6":"27.42434039","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['A', 'Me_dL', 'meL', 'L', 'dP', 'meF']","Sequence_LogP":"[-0.2068000000000003, 1.1616, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"164.8953171","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2361","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"524.2486675","VSA_EState10":"0.0","VSA_EState2":"87.94587005","VSA_EState3":"-5.344345936","VSA_EState4":"-2.665262381","VSA_EState5":"-45.5778838","VSA_EState6":"-51.37377796","VSA_EState7":"-37.39269958","VSA_EState8":"-63.34056789","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.428942001"},"row_index":66,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.4e-16","BCUT2D_CHGLO":"-2.733347537","BCUT2D_LOGPHI":"-2.41e-16","BCUT2D_LOGPLOW":"-2.873064686","BCUT2D_MRHI":"-1.18e-16","BCUT2D_MRLOW":"-1.136221983","BCUT2D_MWHI":"3.26e-16","BCUT2D_MWLOW":"-0.249287768","BalabanJ":"3.721853556","BertzCT":"3779.121583","CHCl3_3DPSA":"89.0","Caco2":"","Chi0":"89.39230485","Chi0n":"84.13277132","Chi0v":"24.13277132","Chi1":"47.16303079","Chi1n":"42.19688083","Chi1v":"12.30245364","Chi2n":"8.474607156","Chi2v":"8.474607156","Chi3n":"5.171157736","Chi3v":"5.171157736","Chi4n":"3.171721711","Chi4v":"3.171721711","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"268.8522515","EState_VSA10":"20.60246186","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"61.72521855","ExactMolWt":"696.4574336","FpDensityMorgan1":"0.8","FpDensityMorgan2":"1.38","FpDensityMorgan3":"2.0","FractionCSP3":"0.684210526","H2O_3DPSA":"89.0","HELM":"PEPTIDE2362{L.[Me_dL].[meL].A.[dP].[meF]}$PEPTIDE2362,PEPTIDE2362,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2362{L.[Me_dL].[meL].A.[dP].[meF]}$PEPTIDE2362,PEPTIDE2362,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"50","HeavyAtomMolWt":"636.454","ID":"2362","Ipc":"1.57e+33","Kappa1":"8.001343729","Kappa2":"17.80740875","Kappa3":"10.06284685","LabuteASA":"382.6204234","MDCK":"","MaxAbsEStateIndex":"16.72366746","MaxAbsPartialCharge":"0.342791866","MaxEStateIndex":"16.72366746","MaxPartialCharge":"0.245312048","MinAbsEStateIndex":"1.791981701","MinAbsPartialCharge":"0.245312048","MinEStateIndex":"-7.316531982","MinPartialCharge":"-0.342791866","MolLogP":"2.8425","MolMR":"192.4554","MolWt":"696.934","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"278","Original_Name_in_Source_Literature":"1NMe3-4Ala6F(69)","PAMPA":"-5.0","PC1":"4.117031833","PC2":"-0.32958255","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"61.96184117","PEOE_VSA8":"98.22291743","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-4.59","RRCK":"-4.59","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]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O","SMR_VSA1":"111.0949035","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"122.308149","SMR_VSA6":"27.42434039","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', 'Me_dL', 'meL', 'A', 'dP', 'meF']","Sequence_LogP":"[0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"164.8953171","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2362","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"524.5672184","VSA_EState10":"0.0","VSA_EState2":"87.94587005","VSA_EState3":"-5.344345936","VSA_EState4":"-2.732820258","VSA_EState5":"-45.639271","VSA_EState6":"-51.59997971","VSA_EState7":"-37.34280424","VSA_EState8":"-63.3538673","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.428942001"},"row_index":67,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.79e-16","BCUT2D_CHGLO":"-2.737717167","BCUT2D_LOGPHI":"-2.97e-16","BCUT2D_LOGPLOW":"-2.880770531","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136365658","BCUT2D_MWHI":"-6.12e-17","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"5.047000854","BertzCT":"3976.587646","CHCl3_3DPSA":"103.0","Caco2":"","Chi0":"96.39230485","Chi0n":"91.13277132","Chi0v":"25.13277132","Chi1":"50.41303079","Chi1n":"45.44688083","Chi1v":"12.55245364","Chi2n":"8.612803757","Chi2v":"8.612803757","Chi3n":"5.065952638","Chi3v":"5.065952638","Chi4n":"3.012444839","Chi4v":"3.012444839","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"282.5560358","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":"0.0","EState_VSA9":"65.7964107","ExactMolWt":"726.5043838","FpDensityMorgan1":"0.634615385","FpDensityMorgan2":"1.076923077","FpDensityMorgan3":"1.576923077","FractionCSP3":"0.7","H2O_3DPSA":"101.0","HELM":"PEPTIDE2363{L.[Me_dL].[meL].L.[Me_dA].[meF]}$PEPTIDE2363,PEPTIDE2363,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2363{L.[Me_dL].[meL].L.[Me_dA].[meF]}$PEPTIDE2363,PEPTIDE2363,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"52","HeavyAtomMolWt":"660.476","ID":"2363","Ipc":"1.0299999999999999e+36","Kappa1":"8.032299226","Kappa2":"19.75750213","Kappa3":"12.04958282","LabuteASA":"404.7859618","MDCK":"","MaxAbsEStateIndex":"16.94830637","MaxAbsPartialCharge":"0.342496278","MaxEStateIndex":"16.94830637","MaxPartialCharge":"0.245297048","MinAbsEStateIndex":"1.869928746","MinAbsPartialCharge":"0.245297048","MinEStateIndex":"-7.498636168","MinPartialCharge":"-0.342496278","MolLogP":"3.7246","MolMR":"203.7334","MolWt":"727.004","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"292","Original_Name_in_Source_Literature":"1NMe3-5Ala6F(70)","PAMPA":"-6.34","PC1":"2.60899447","PC2":"0.08599051","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"85.02723048","PEOE_VSA7":"61.48287396","PEOE_VSA8":"106.926436","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-4.9","RRCK":"-4.9","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)N(C)C1=O","SMR_VSA1":"119.3194549","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"23.57583074","SMR_VSA5":"129.6390084","SMR_VSA6":"27.9033076","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', 'Me_dL', 'meL', 'L', 'Me_dA', 'meF']","Sequence_LogP":"[0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"119.0533797","SlogP_VSA3":"35.14014801","SlogP_VSA4":"23.57583074","SlogP_VSA5":"180.4507277","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2363","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"577.1999567","VSA_EState10":"0.0","VSA_EState2":"88.61387583","VSA_EState3":"-5.820403633","VSA_EState4":"-2.854974316","VSA_EState5":"-53.87561962","VSA_EState6":"-54.17686757","VSA_EState7":"-33.48592558","VSA_EState8":"-76.60004183","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"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":"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":"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":"0.377147639"},"row_index":68,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.43e-16","BCUT2D_CHGLO":"-2.72625309","BCUT2D_LOGPHI":"-1.91e-16","BCUT2D_LOGPLOW":"-2.867072269","BCUT2D_MRHI":"3.44e-17","BCUT2D_MRLOW":"-1.136016587","BCUT2D_MWHI":"6.95e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.529561305","BertzCT":"3463.283379","CHCl3_3DPSA":"91.0","Caco2":"","Chi0":"81.89230485","Chi0n":"76.63277132","Chi0v":"22.63277132","Chi1":"43.41303079","Chi1n":"38.44688083","Chi1v":"11.55245364","Chi2n":"7.974607156","Chi2v":"7.974607156","Chi3n":"4.927756037","Chi3v":"4.927756037","Chi4n":"2.971902794","Chi4v":"2.971902794","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"249.7334768","EState_VSA10":"13.70758556","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"60.39554352","ExactMolWt":"654.4104834","FpDensityMorgan1":"0.829787234","FpDensityMorgan2":"1.382978723","FpDensityMorgan3":"1.978723404","FractionCSP3":"0.657142857","H2O_3DPSA":"90.0","HELM":"PEPTIDE2364{A.[Me_dL].[meL].A.[dP].[meF]}$PEPTIDE2364,PEPTIDE2364,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2364{A.[Me_dL].[meL].A.[dP].[meF]}$PEPTIDE2364,PEPTIDE2364,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"47","HeavyAtomMolWt":"600.421","ID":"2364","Ipc":"5.65e+28","Kappa1":"7.754903787","Kappa2":"16.23541082","Kappa3":"9.104372987","LabuteASA":"355.0957741","MDCK":"","MaxAbsEStateIndex":"16.36745673","MaxAbsPartialCharge":"0.342791866","MaxEStateIndex":"16.36745673","MaxPartialCharge":"0.245312048","MinAbsEStateIndex":"1.68726913","MinAbsPartialCharge":"0.245312048","MinEStateIndex":"-6.992605537","MinPartialCharge":"-0.342791866","MolLogP":"1.8163","MolMR":"178.6744","MolWt":"654.853","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"15","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"260","Original_Name_in_Source_Literature":"1NMe3-14Ala6F(71)","PAMPA":"-5.1","PC1":"5.270102837","PC2":"-0.375051165","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"56.5468507","PEOE_VSA8":"89.99836609","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-4.57","RRCK":"-4.57","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C","SMR_VSA1":"102.8703522","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"11.78791537","SMR_VSA5":"109.083332","SMR_VSA6":"27.42434039","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['A', 'Me_dL', 'meL', 'A', 'dP', 'meF']","Sequence_LogP":"[-0.2068000000000003, 1.1616, 1.1616, -0.2068000000000003, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.5744125","SlogP_VSA3":"35.14014801","SlogP_VSA4":"11.78791537","SlogP_VSA5":"143.4459487","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2364","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"467.1241287","VSA_EState10":"0.0","VSA_EState2":"86.28813367","VSA_EState3":"-4.932787129","VSA_EState4":"-2.560549811","VSA_EState5":"-37.81571782","VSA_EState6":"-49.13236807","VSA_EState7":"-29.72011158","VSA_EState8":"-56.50072794","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.480063114"},"row_index":69,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.78e-16","BCUT2D_CHGLO":"-2.723145632","BCUT2D_LOGPHI":"-1.9e-16","BCUT2D_LOGPLOW":"-2.876900749","BCUT2D_MRHI":"-1.14e-16","BCUT2D_MRLOW":"-1.135683916","BCUT2D_MWHI":"3.34e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"4.795348878","BertzCT":"3658.307431","CHCl3_3DPSA":"99.0","Caco2":"","Chi0":"88.89230485","Chi0n":"83.63277132","Chi0v":"23.63277132","Chi1":"46.66303079","Chi1n":"41.69688083","Chi1v":"11.80245364","Chi2n":"8.112803757","Chi2v":"8.112803757","Chi3n":"4.822550939","Chi3v":"4.822550939","Chi4n":"2.784675072","Chi4v":"2.784675072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"263.437261","EState_VSA10":"19.27278683","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"63.05489358","ExactMolWt":"684.4574336","FpDensityMorgan1":"0.673469388","FpDensityMorgan2":"1.102040816","FpDensityMorgan3":"1.530612245","FractionCSP3":"0.675675676","H2O_3DPSA":"107.0","HELM":"PEPTIDE2365{L.[Me_dA].[meL].L.[Me_dA].[meF]}$PEPTIDE2365,PEPTIDE2365,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2365{L.[Me_dA].[meL].L.[Me_dA].[meF]}$PEPTIDE2365,PEPTIDE2365,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"49","HeavyAtomMolWt":"624.443","ID":"2365","Ipc":"7.459999999999999e+31","Kappa1":"7.76879326","Kappa2":"18.15197248","Kappa3":"11.02048322","LabuteASA":"377.2613124","MDCK":"","MaxAbsEStateIndex":"16.32604747","MaxAbsPartialCharge":"0.342496278","MaxEStateIndex":"16.32604747","MaxPartialCharge":"0.245071287","MinAbsEStateIndex":"1.799825288","MinAbsPartialCharge":"0.245071287","MinEStateIndex":"-7.07847248","MinPartialCharge":"-0.342496278","MolLogP":"2.6984","MolMR":"189.9524","MolWt":"684.923","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"274","Original_Name_in_Source_Literature":"1NMe3-25Ala6F(72)","PAMPA":"-5.07","PC1":"3.876345946","PC2":"0.027480187","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"56.06788349","PEOE_VSA8":"98.70188464","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-4.64","RRCK":"-4.64","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)N(C)C1=O","SMR_VSA1":"111.0949035","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"116.4141914","SMR_VSA6":"27.9033076","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', 'Me_dA', 'meL', 'L', 'Me_dA', 'meF']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 1.1616, 0.8193999999999995, 0.1353999999999999, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"119.0533797","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"159.0013594","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2365","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"518.8898309","VSA_EState10":"0.0","VSA_EState2":"87.05864437","VSA_EState3":"-5.511349754","VSA_EState4":"-2.750261745","VSA_EState5":"-45.61358415","VSA_EState6":"-51.93545767","VSA_EState7":"-25.70248903","VSA_EState8":"-69.18533294","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"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":"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":"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":"0.432049277"},"row_index":70,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.716030236","BCUT2D_LOGPHI":"-2.21e-16","BCUT2D_LOGPLOW":"-2.865477648","BCUT2D_MRHI":"-1.31e-16","BCUT2D_MRLOW":"-1.135660022","BCUT2D_MWHI":"8e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.029042195","BertzCT":"3900.337074","CHCl3_3DPSA":"107.0","Caco2":"","Chi0":"89.89230485","Chi0n":"84.63277132","Chi0v":"24.63277132","Chi1":"47.66303079","Chi1n":"42.69688083","Chi1v":"12.80245364","Chi2n":"8.836410555","Chi2v":"8.836410555","Chi3n":"5.519764534","Chi3v":"5.519764534","Chi4n":"3.50286665","Chi4v":"3.50286665","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"274.267242","EState_VSA10":"22.01430394","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"60.31337647","ExactMolWt":"708.4574336","FpDensityMorgan1":"0.745098039","FpDensityMorgan2":"1.196078431","FpDensityMorgan3":"1.666666667","FractionCSP3":"0.692307692","H2O_3DPSA":"107.0","HELM":"PEPTIDE2366{L.[dP].[meL].L.[dP].[meF]}$PEPTIDE2366,PEPTIDE2366,1:R1-6:R2$$$","HELM_URL":"PEPTIDE2366{L.[dP].[meL].L.[dP].[meF]}$PEPTIDE2366,PEPTIDE2366,1:R1-6:R2$$$","HallKierAlpha":"-3.96","HeavyAtomCount":"51","HeavyAtomMolWt":"648.465","ID":"2366","Ipc":"1.25e+34","Kappa1":"8.234491386","Kappa2":"17.50695235","Kappa3":"9.681120656","LabuteASA":"387.9795344","MDCK":"","MaxAbsEStateIndex":"16.52919396","MaxAbsPartialCharge":"0.342496078","MaxEStateIndex":"16.52919396","MaxPartialCharge":"0.245339748","MinAbsEStateIndex":"1.786799155","MinAbsPartialCharge":"0.245339748","MinEStateIndex":"-7.038538972","MinPartialCharge":"-0.342496078","MolLogP":"2.9866","MolMR":"194.9584","MolWt":"708.945","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"2","NOCount":"12","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"6","NumHDonors":"2","NumHeteroatoms":"12","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"282","Original_Name_in_Source_Literature":"1NMe3-2P6F(73)","PAMPA":"-4.99","PC1":"4.268446763","PC2":"-0.551056865","PEOE_VSA1":"30.21926563","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"67.85579886","PEOE_VSA8":"97.74395021","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-4.57","RRCK":"-4.57","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O","SMR_VSA1":"111.0949035","SMR_VSA10":"35.44307838","SMR_VSA2":"0.0","SMR_VSA3":"30.21926563","SMR_VSA4":"17.68187306","SMR_VSA5":"128.2021067","SMR_VSA6":"26.94537317","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dP', 'meL', 'L', 'dP', 'meF']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.0954453","SlogP_VSA3":"35.14014801","SlogP_VSA4":"17.68187306","SlogP_VSA5":"170.7892748","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2366","TPSA":"139.44","T_PAMPA":"","VSA_EState1":"528.6732168","VSA_EState10":"0.0","VSA_EState2":"89.03810559","VSA_EState3":"-5.382351975","VSA_EState4":"-2.722868468","VSA_EState5":"-45.00724163","VSA_EState6":"-51.28466951","VSA_EState7":"-48.826018","VSA_EState8":"-56.73817279","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","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":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"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":"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":"0.426119714"},"row_index":71,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.08e-16","BCUT2D_CHGLO":"-2.713407923","BCUT2D_LOGPHI":"-2.94e-17","BCUT2D_LOGPLOW":"-2.884020784","BCUT2D_MRHI":"2.3e-16","BCUT2D_MRLOW":"-1.133248307","BCUT2D_MWHI":"4.61e-15","BCUT2D_MWLOW":"-0.249284405","BalabanJ":"2.669621766","BertzCT":"5007.106804","CHCl3_3DPSA":"145.0","Caco2":"","Chi0":"103.1823154","Chi0n":"95.89648149","Chi0v":"30.89648149","Chi1":"56.36727269","Chi1n":"48.4078046","Chi1v":"16.15791552","Chi2n":"10.95749066","Chi2v":"10.95749066","Chi3n":"6.832212","Chi3v":"6.832212","Chi4n":"4.165431578","Chi4v":"4.165431578","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"337.7475783","EState_VSA10":"27.53842169","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"61.74457613","ExactMolWt":"879.489462","FpDensityMorgan1":"0.765625","FpDensityMorgan2":"1.40625","FpDensityMorgan3":"2.03125","FractionCSP3":"0.489795918","H2O_3DPSA":"150.0","HELM":"PEPTIDE2367{I.L.[Me_dF].P.[Sar].F.[meY]}$PEPTIDE2367,PEPTIDE2367,1:R1-7:R2$$$","HELM_URL":"PEPTIDE2367{I.L.[Me_dF].P.[Sar].F.[meY]}$PEPTIDE2367,PEPTIDE2367,1:R1-7:R2$$$","HallKierAlpha":"-6.25","HeavyAtomCount":"64","HeavyAtomMolWt":"814.58","ID":"2367","Ipc":"3.67e+42","Kappa1":"11.57678011","Kappa2":"22.39334061","Kappa3":"12.47300566","LabuteASA":"468.0448671","MDCK":"","MaxAbsEStateIndex":"17.04763212","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.04763212","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.798755872","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.236072085","MinPartialCharge":"-0.507966645","MolLogP":"3.0837","MolMR":"242.2929","MolWt":"880.1","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"344","Original_Name_in_Source_Literature":"CordyA(74)","PAMPA":"-5.9","PC1":"2.314094655","PC2":"1.970263618","PEOE_VSA1":"40.63788717","PEOE_VSA10":"41.85686664","PEOE_VSA11":"4.235526235","PEOE_VSA12":"41.35025811","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"106.2895179","PEOE_VSA7":"59.68188197","PEOE_VSA8":"100.0026988","PEOE_VSA9":"36.65354792","PSA":"","Permeability":"-6.93","RRCK":"-6.93","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"126.5223666","SMR_VSA10":"41.35025811","SMR_VSA2":"1.431199657","SMR_VSA3":"35.52907898","SMR_VSA4":"11.78791537","SMR_VSA5":"108.1253976","SMR_VSA6":"33.92120007","SMR_VSA7":"101.2842164","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['I', 'L', 'Me_dF', 'P', 'Sar', 'F', 'meY']","Sequence_LogP":"[0.8193999999999999, 0.8193999999999995, 1.3581999999999996, 0.2794999999999998, -0.2531000000000001, 1.0159999999999998, 1.0637999999999996]","Sequence_TPSA":"[29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 40.540000000000006]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"137.5184598","SlogP_VSA3":"52.68053499","SlogP_VSA4":"11.78791537","SlogP_VSA5":"153.2058945","SlogP_VSA6":"84.59386191","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2367","TPSA":"188.77","T_PAMPA":"","VSA_EState1":"583.1058419","VSA_EState10":"0.0","VSA_EState2":"106.9883708","VSA_EState3":"-4.110691815","VSA_EState4":"-8.411444544","VSA_EState5":"-46.26845931","VSA_EState6":"-72.42798765","VSA_EState7":"-42.63788393","VSA_EState8":"-53.0710788","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"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":"0.239280829"},"row_index":72,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.25e-16","BCUT2D_CHGLO":"-2.713416036","BCUT2D_LOGPHI":"-8.21e-17","BCUT2D_LOGPLOW":"-2.884025321","BCUT2D_MRHI":"9.42e-17","BCUT2D_MRLOW":"-1.133248031","BCUT2D_MWHI":"2.98e-15","BCUT2D_MWLOW":"-0.249284405","BalabanJ":"2.664261703","BertzCT":"4983.581024","CHCl3_3DPSA":"112.0","Caco2":"","Chi0":"102.4752086","Chi0n":"95.4882332","Chi0v":"30.4882332","Chi1":"55.82926789","Chi1n":"48.29543216","Chi1v":"15.95379138","Chi2n":"10.75336652","Chi2v":"10.75336652","Chi3n":"6.730149928","Chi3v":"6.730149928","Chi4n":"4.114400542","Chi4v":"4.114400542","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"338.0404852","EState_VSA10":"27.53842169","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"61.68413503","ExactMolWt":"863.4945474","FpDensityMorgan1":"0.714285714","FpDensityMorgan2":"1.301587302","FpDensityMorgan3":"1.873015873","FractionCSP3":"0.489795918","H2O_3DPSA":"116.0","HELM":"PEPTIDE2368{I.L.[Me_dF].P.[Sar].F.[meF]}$PEPTIDE2368,PEPTIDE2368,1:R1-7:R2$$$","HELM_URL":"PEPTIDE2368{I.L.[Me_dF].P.[Sar].F.[meF]}$PEPTIDE2368,PEPTIDE2368,1:R1-7:R2$$$","HallKierAlpha":"-6.05","HeavyAtomCount":"63","HeavyAtomMolWt":"798.581","ID":"2368","Ipc":"7.19e+42","Kappa1":"11.23822095","Kappa2":"22.3458208","Kappa3":"12.54163998","LabuteASA":"463.1639631","MDCK":"","MaxAbsEStateIndex":"17.03315296","MaxAbsPartialCharge":"0.342493517","MaxEStateIndex":"17.03315296","MaxPartialCharge":"0.245890528","MinAbsEStateIndex":"1.792401705","MinAbsPartialCharge":"0.245890528","MinEStateIndex":"-7.225815172","MinPartialCharge":"-0.342493517","MolLogP":"3.3781","MolMR":"240.6281","MolWt":"864.101","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"338","Original_Name_in_Source_Literature":"CordyB(75)","PAMPA":"-5.63","PC1":"3.033044431","PC2":"2.781635387","PEOE_VSA1":"35.52907898","PEOE_VSA10":"36.10735481","PEOE_VSA11":"4.235526235","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"124.416774","PEOE_VSA7":"47.59704455","PEOE_VSA8":"100.0026988","PEOE_VSA9":"38.02430648","PSA":"","Permeability":"-6.54","RRCK":"-6.54","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"122.784317","SMR_VSA10":"41.35025811","SMR_VSA2":"0.0","SMR_VSA3":"35.52907898","SMR_VSA4":"11.78791537","SMR_VSA5":"108.1253976","SMR_VSA6":"33.92120007","SMR_VSA7":"107.3266351","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['I', 'L', 'Me_dF', 'P', 'Sar', 'F', 'meF']","Sequence_LogP":"[0.8193999999999999, 0.8193999999999995, 1.3581999999999996, 0.2794999999999998, -0.2531000000000001, 1.0159999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"130.9784519","SlogP_VSA3":"52.68053499","SlogP_VSA4":"11.78791537","SlogP_VSA5":"154.576653","SlogP_VSA6":"90.63628061","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2368","TPSA":"168.54","T_PAMPA":"","VSA_EState1":"583.090219","VSA_EState10":"0.0","VSA_EState2":"106.8679647","VSA_EState3":"-8.086897419","VSA_EState4":"-8.364940772","VSA_EState5":"-44.31783497","VSA_EState6":"-73.98705921","VSA_EState7":"-42.55006301","VSA_EState8":"-52.98472165","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"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":"0.281092423"},"row_index":73,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.38e-16","BCUT2D_CHGLO":"-2.703843146","BCUT2D_LOGPHI":"-2.43e-17","BCUT2D_LOGPLOW":"-2.881874573","BCUT2D_MRHI":"2.16e-16","BCUT2D_MRLOW":"-1.13319998","BCUT2D_MWHI":"4.59e-15","BCUT2D_MWLOW":"-0.24925135","BalabanJ":"2.630529023","BertzCT":"4875.308757","CHCl3_3DPSA":"151.0","Caco2":"","Chi0":"100.6823154","Chi0n":"93.39648149","Chi0v":"30.39648149","Chi1":"55.11727269","Chi1n":"47.1578046","Chi1v":"15.90791552","Chi2n":"10.83249066","Chi2v":"10.83249066","Chi3n":"6.707212","Chi3v":"6.707212","Chi4n":"4.106230729","Chi4v":"4.106230729","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"331.3746534","EState_VSA10":"27.53842169","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"59.00305902","ExactMolWt":"865.473812","FpDensityMorgan1":"0.746031746","FpDensityMorgan2":"1.365079365","FpDensityMorgan3":"1.984126984","FractionCSP3":"0.479166667","H2O_3DPSA":"146.0","HELM":"PEPTIDE2369{V.L.[Me_dF].P.[Sar].F.[meY]}$PEPTIDE2369,PEPTIDE2369,1:R1-7:R2$$$","HELM_URL":"PEPTIDE2369{V.L.[Me_dF].P.[Sar].F.[meY]}$PEPTIDE2369,PEPTIDE2369,1:R1-7:R2$$$","HallKierAlpha":"-6.25","HeavyAtomCount":"63","HeavyAtomMolWt":"802.569","ID":"2369","Ipc":"5.92e+41","Kappa1":"11.51768493","Kappa2":"21.70295493","Kappa3":"12.44798334","LabuteASA":"458.869984","MDCK":"","MaxAbsEStateIndex":"16.94133583","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.94133583","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.776360039","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.136821448","MinPartialCharge":"-0.507966645","MolLogP":"2.6936","MolMR":"237.6759","MolWt":"866.073","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"338","Original_Name_in_Source_Literature":"CordyC(76)","PAMPA":"-5.72","PC1":"2.625639517","PC2":"1.91729034","PEOE_VSA1":"40.63788717","PEOE_VSA10":"41.85686664","PEOE_VSA11":"4.235526235","PEOE_VSA12":"41.35025811","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"99.91659296","PEOE_VSA7":"59.68188197","PEOE_VSA8":"97.26118167","PEOE_VSA9":"36.65354792","PSA":"","Permeability":"-6.66","RRCK":"-6.66","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C1=O","SMR_VSA1":"123.7808495","SMR_VSA10":"41.35025811","SMR_VSA2":"1.431199657","SMR_VSA3":"35.52907898","SMR_VSA4":"11.78791537","SMR_VSA5":"101.7524727","SMR_VSA6":"33.92120007","SMR_VSA7":"101.2842164","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['V', 'L', 'Me_dF', 'P', 'Sar', 'F', 'meY']","Sequence_LogP":"[0.4292999999999995, 0.8193999999999995, 1.3581999999999996, 0.2794999999999998, -0.2531000000000001, 1.0159999999999998, 1.0637999999999996]","Sequence_TPSA":"[29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 40.540000000000006]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"137.5184598","SlogP_VSA3":"52.68053499","SlogP_VSA4":"11.78791537","SlogP_VSA5":"144.0914525","SlogP_VSA6":"84.59386191","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2369","TPSA":"188.77","T_PAMPA":"","VSA_EState1":"563.5804299","VSA_EState10":"0.0","VSA_EState2":"106.3879423","VSA_EState3":"-3.898906914","VSA_EState4":"-8.291480978","VSA_EState5":"-45.43951342","VSA_EState6":"-71.43914461","VSA_EState7":"-36.16865689","VSA_EState8":"-52.81400272","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"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":"0.252850165"},"row_index":74,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.26e-16","BCUT2D_CHGLO":"-2.693894164","BCUT2D_LOGPHI":"4.53e-17","BCUT2D_LOGPLOW":"-2.866920977","BCUT2D_MRHI":"3.86e-16","BCUT2D_MRLOW":"-1.133229624","BCUT2D_MWHI":"10.08819818","BCUT2D_MWLOW":"-0.248425324","BalabanJ":"2.534749641","BertzCT":"4662.200057","CHCl3_3DPSA":"151.0","Caco2":"","Chi0":"95.6823154","Chi0n":"88.39648149","Chi0v":"29.39648149","Chi1":"52.61727269","Chi1n":"44.6578046","Chi1v":"15.40791552","Chi2n":"10.45749066","Chi2v":"10.45749066","Chi3n":"6.470408601","Chi3v":"6.470408601","Chi4n":"3.943396293","Chi4v":"3.943396293","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"318.6288036","EState_VSA10":"26.16766313","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"54.89078335","ExactMolWt":"837.4425118","FpDensityMorgan1":"0.770491803","FpDensityMorgan2":"1.393442623","FpDensityMorgan3":"2.016393443","FractionCSP3":"0.456521739","H2O_3DPSA":"147.0","HELM":"PEPTIDE2370{A.L.[Me_dF].P.[Sar].F.[meY]}$PEPTIDE2370,PEPTIDE2370,1:R1-7:R2$$$","HELM_URL":"PEPTIDE2370{A.L.[Me_dF].P.[Sar].F.[meY]}$PEPTIDE2370,PEPTIDE2370,1:R1-7:R2$$$","HallKierAlpha":"-6.25","HeavyAtomCount":"61","HeavyAtomMolWt":"778.547","ID":"2370","Ipc":"6.16e+38","Kappa1":"11.40825524","Kappa2":"20.82303278","Kappa3":"11.95061125","LabuteASA":"440.5202178","MDCK":"","MaxAbsEStateIndex":"16.70931195","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.70931195","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.725736456","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.885971107","MinPartialCharge":"-0.507966645","MolLogP":"2.0575","MolMR":"228.5119","MolWt":"838.019","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"15","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"326","Original_Name_in_Source_Literature":"CordyA-I1A(77)","PAMPA":"-6.75","PC1":"3.723204252","PC2":"2.348118724","PEOE_VSA1":"40.63788717","PEOE_VSA10":"41.85686664","PEOE_VSA11":"4.235526235","PEOE_VSA12":"41.35025811","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"86.21280873","PEOE_VSA7":"60.6398164","PEOE_VSA8":"91.77814744","PEOE_VSA9":"36.65354792","PSA":"","Permeability":"-6.23","RRCK":"-6.23","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C1=O","SMR_VSA1":"118.2978153","SMR_VSA10":"41.35025811","SMR_VSA2":"1.431199657","SMR_VSA3":"35.52907898","SMR_VSA4":"5.893957685","SMR_VSA5":"94.90058057","SMR_VSA6":"33.92120007","SMR_VSA7":"101.2842164","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['A', 'L', 'Me_dF', 'P', 'Sar', 'F', 'meY']","Sequence_LogP":"[-0.2068000000000003, 0.8193999999999995, 1.3581999999999996, 0.2794999999999998, -0.2531000000000001, 1.0159999999999998, 1.0637999999999996]","Sequence_TPSA":"[29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 40.540000000000006]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"137.5184598","SlogP_VSA3":"52.68053499","SlogP_VSA4":"5.893957685","SlogP_VSA5":"131.7565261","SlogP_VSA6":"84.59386191","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2370","TPSA":"188.77","T_PAMPA":"","VSA_EState1":"524.2537132","VSA_EState10":"0.0","VSA_EState2":"104.8071428","VSA_EState3":"-3.372725479","VSA_EState4":"-8.007944063","VSA_EState5":"-37.64413995","VSA_EState6":"-69.02633128","VSA_EState7":"-35.40891907","VSA_EState8":"-46.1841295","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"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":"0.265501765"},"row_index":75,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.67e-16","BCUT2D_CHGLO":"-2.712953605","BCUT2D_LOGPHI":"-1.24e-16","BCUT2D_LOGPLOW":"-2.880314502","BCUT2D_MRHI":"-3.23e-17","BCUT2D_MRLOW":"-1.133244389","BCUT2D_MWHI":"1.84e-15","BCUT2D_MWLOW":"-0.249284405","BalabanJ":"3.00895938","BertzCT":"4368.151017","CHCl3_3DPSA":"132.0","Caco2":"","Chi0":"95.011107","Chi0n":"88.4882332","Chi0v":"27.4882332","Chi1":"51.15384141","Chi1n":"44.54543216","Chi1v":"14.20379138","Chi2n":"9.628366518","Chi2v":"9.628366518","Chi3n":"5.986748228","Chi3v":"5.986748228","Chi4n":"3.574130775","Chi4v":"3.574130775","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"302.7439074","EState_VSA10":"20.64354539","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"63.09597711","ExactMolWt":"787.4632473","FpDensityMorgan1":"0.824561404","FpDensityMorgan2":"1.50877193","FpDensityMorgan3":"2.122807018","FractionCSP3":"0.558139535","H2O_3DPSA":"133.0","HELM":"PEPTIDE2371{I.L.[Me_dF].P.[Sar].F.[meA]}$PEPTIDE2371,PEPTIDE2371,1:R1-7:R2$$$","HELM_URL":"PEPTIDE2371{I.L.[Me_dF].P.[Sar].F.[meA]}$PEPTIDE2371,PEPTIDE2371,1:R1-7:R2$$$","HallKierAlpha":"-5.27","HeavyAtomCount":"57","HeavyAtomMolWt":"726.515","ID":"2371","Ipc":"2.55e+38","Kappa1":"9.93986067","Kappa2":"20.24050192","Kappa3":"11.41466339","LabuteASA":"422.4869869","MDCK":"","MaxAbsEStateIndex":"16.78823773","MaxAbsPartialCharge":"0.342493517","MaxEStateIndex":"16.78823773","MaxPartialCharge":"0.245890528","MinAbsEStateIndex":"1.731673763","MinAbsPartialCharge":"0.245890528","MinEStateIndex":"-7.112597378","MinPartialCharge":"-0.342493517","MolLogP":"2.1553","MolMR":"216.1561","MolWt":"788.003","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"7","NumHDonors":"3","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"310","Original_Name_in_Source_Literature":"CordyA-Y2A(78)","PAMPA":"-5.23","PC1":"3.955204623","PC2":"1.27789763","PEOE_VSA1":"35.52907898","PEOE_VSA10":"36.10735481","PEOE_VSA11":"4.235526235","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"94.20468045","PEOE_VSA7":"48.88548518","PEOE_VSA8":"95.00053243","PEOE_VSA9":"31.1705137","PSA":"","Permeability":"-5.91","RRCK":"-5.91","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"117.3012828","SMR_VSA10":"41.35025811","SMR_VSA2":"0.0","SMR_VSA3":"35.52907898","SMR_VSA4":"11.78791537","SMR_VSA5":"108.6043648","SMR_VSA6":"33.92120007","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['I', 'L', 'Me_dF', 'P', 'Sar', 'F', 'meA']","Sequence_LogP":"[0.8193999999999999, 0.8193999999999995, 1.3581999999999996, 0.2794999999999998, -0.2531000000000001, 1.0159999999999998, 0.1353999999999999]","Sequence_TPSA":"[29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"130.9784519","SlogP_VSA3":"46.30761009","SlogP_VSA4":"11.78791537","SlogP_VSA5":"150.3820594","SlogP_VSA6":"60.42418708","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2371","TPSA":"168.54","T_PAMPA":"","VSA_EState1":"537.4163792","VSA_EState10":"0.0","VSA_EState2":"104.1086189","VSA_EState3":"-7.874782394","VSA_EState4":"-5.395874751","VSA_EState5":"-43.38321936","VSA_EState6":"-61.40272562","VSA_EState7":"-35.84711128","VSA_EState8":"-57.95461809","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.368734865"},"row_index":76,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.64e-16","BCUT2D_CHGLO":"-2.713346629","BCUT2D_LOGPHI":"-7.47e-17","BCUT2D_LOGPLOW":"-2.882770871","BCUT2D_MRHI":"5.59e-17","BCUT2D_MRLOW":"-1.133249613","BCUT2D_MWHI":"2.47e-15","BCUT2D_MWLOW":"-0.249284405","BalabanJ":"3.039057761","BertzCT":"4391.225899","CHCl3_3DPSA":"150.0","Caco2":"","Chi0":"95.71821378","Chi0n":"88.89648149","Chi0v":"27.89648149","Chi1":"51.69184621","Chi1n":"44.6578046","Chi1v":"14.40791552","Chi2n":"9.832490663","Chi2v":"9.832490663","Chi3n":"6.088810301","Chi3v":"6.088810301","Chi4n":"3.653112661","Chi4v":"3.653112661","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"302.4510005","EState_VSA10":"20.64354539","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"63.15641821","ExactMolWt":"803.4581619","FpDensityMorgan1":"0.879310345","FpDensityMorgan2":"1.603448276","FpDensityMorgan3":"2.25862069","FractionCSP3":"0.558139535","H2O_3DPSA":"134.0","HELM":"PEPTIDE2372{I.L.[Me_dF].P.[Sar].A.[meY]}$PEPTIDE2372,PEPTIDE2372,1:R1-7:R2$$$","HELM_URL":"PEPTIDE2372{I.L.[Me_dF].P.[Sar].A.[meY]}$PEPTIDE2372,PEPTIDE2372,1:R1-7:R2$$$","HallKierAlpha":"-5.47","HeavyAtomCount":"58","HeavyAtomMolWt":"742.514","ID":"2372","Ipc":"2.2400000000000002e+38","Kappa1":"10.27193335","Kappa2":"20.28819174","Kappa3":"11.34498833","LabuteASA":"427.3678909","MDCK":"","MaxAbsEStateIndex":"16.88745813","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.88745813","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.797067746","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.161938638","MinPartialCharge":"-0.507966645","MolLogP":"1.8609","MolMR":"217.8209","MolWt":"804.002","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"316","Original_Name_in_Source_Literature":"CordyA-F3A(79)","PAMPA":"-5.91","PC1":"3.112405466","PC2":"0.449752041","PEOE_VSA1":"40.63788717","PEOE_VSA10":"41.85686664","PEOE_VSA11":"4.235526235","PEOE_VSA12":"41.35025811","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"76.07742432","PEOE_VSA7":"60.97032259","PEOE_VSA8":"95.00053243","PEOE_VSA9":"29.79975514","PSA":"","Permeability":"-6.58","RRCK":"-6.58","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"121.0393324","SMR_VSA10":"41.35025811","SMR_VSA2":"1.431199657","SMR_VSA3":"35.52907898","SMR_VSA4":"11.78791537","SMR_VSA5":"108.6043648","SMR_VSA6":"33.92120007","SMR_VSA7":"65.50867135","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['I', 'L', 'Me_dF', 'P', 'Sar', 'A', 'meY']","Sequence_LogP":"[0.8193999999999999, 0.8193999999999995, 1.3581999999999996, 0.2794999999999998, -0.2531000000000001, -0.2068000000000003, 1.0637999999999996]","Sequence_TPSA":"[29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 40.540000000000006]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"137.5184598","SlogP_VSA3":"46.30761009","SlogP_VSA4":"11.78791537","SlogP_VSA5":"149.0113009","SlogP_VSA6":"54.38176837","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2372","TPSA":"188.77","T_PAMPA":"","VSA_EState1":"538.2519731","VSA_EState10":"0.0","VSA_EState2":"104.2631606","VSA_EState3":"-3.969913529","VSA_EState4":"-5.575305084","VSA_EState5":"-45.36013746","VSA_EState6":"-60.40913305","VSA_EState7":"-36.18048952","VSA_EState8":"-57.85348842","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.311408023"},"row_index":77,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-6.93e-17","BCUT2D_CHGLO":"-2.71288164","BCUT2D_LOGPHI":"-5.56e-17","BCUT2D_LOGPLOW":"-2.882969014","BCUT2D_MRHI":"1.65e-17","BCUT2D_MRLOW":"-1.133273156","BCUT2D_MWHI":"2.03e-15","BCUT2D_MWLOW":"-0.249284405","BalabanJ":"3.030111379","BertzCT":"4391.225899","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"95.71821378","Chi0n":"88.89648149","Chi0v":"27.89648149","Chi1":"51.69184621","Chi1n":"44.6578046","Chi1v":"14.40791552","Chi2n":"9.832490663","Chi2v":"9.832490663","Chi3n":"6.088810301","Chi3v":"6.088810301","Chi4n":"3.625161812","Chi4v":"3.625161812","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"302.4510005","EState_VSA10":"22.05538747","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"61.74457613","ExactMolWt":"803.4581619","FpDensityMorgan1":"0.879310345","FpDensityMorgan2":"1.620689655","FpDensityMorgan3":"2.275862069","FractionCSP3":"0.558139535","H2O_3DPSA":"161.0","HELM":"PEPTIDE2373{I.L.[Me_dA].P.[Sar].F.[meY]}$PEPTIDE2373,PEPTIDE2373,1:R1-7:R2$$$","HELM_URL":"PEPTIDE2373{I.L.[Me_dA].P.[Sar].F.[meY]}$PEPTIDE2373,PEPTIDE2373,1:R1-7:R2$$$","HallKierAlpha":"-5.47","HeavyAtomCount":"58","HeavyAtomMolWt":"742.514","ID":"2373","Ipc":"1.59e+38","Kappa1":"10.27193335","Kappa2":"20.28819174","Kappa3":"11.34498833","LabuteASA":"427.3678909","MDCK":"","MaxAbsEStateIndex":"16.72910212","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.72910212","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.767597431","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.103802493","MinPartialCharge":"-0.507966645","MolLogP":"1.8609","MolMR":"217.8209","MolWt":"804.002","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"316","Original_Name_in_Source_Literature":"CordyA-F6A(80)","PAMPA":"-5.89","PC1":"3.200218374","PC2":"0.455837489","PEOE_VSA1":"40.63788717","PEOE_VSA10":"41.85686664","PEOE_VSA11":"4.235526235","PEOE_VSA12":"41.35025811","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"76.07742432","PEOE_VSA7":"60.97032259","PEOE_VSA8":"95.00053243","PEOE_VSA9":"29.79975514","PSA":"","Permeability":"-6.34","RRCK":"-6.34","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"121.0393324","SMR_VSA10":"41.35025811","SMR_VSA2":"1.431199657","SMR_VSA3":"35.52907898","SMR_VSA4":"11.78791537","SMR_VSA5":"108.6043648","SMR_VSA6":"33.92120007","SMR_VSA7":"65.50867135","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['I', 'L', 'Me_dA', 'P', 'Sar', 'F', 'meY']","Sequence_LogP":"[0.8193999999999999, 0.8193999999999995, 0.1353999999999999, 0.2794999999999998, -0.2531000000000001, 1.0159999999999998, 1.0637999999999996]","Sequence_TPSA":"[29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 40.540000000000006]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"137.5184598","SlogP_VSA3":"46.30761009","SlogP_VSA4":"11.78791537","SlogP_VSA5":"149.0113009","SlogP_VSA6":"54.38176837","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2373","TPSA":"188.77","T_PAMPA":"","VSA_EState1":"537.4098103","VSA_EState10":"0.0","VSA_EState2":"104.2836243","VSA_EState3":"-3.969543044","VSA_EState4":"-5.482578351","VSA_EState5":"-45.3149166","VSA_EState6":"-60.03089134","VSA_EState7":"-35.80407457","VSA_EState8":"-57.92476407","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","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":"0.311408023"},"row_index":78,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-7.95e-17","BCUT2D_CHGLO":"-2.695817713","BCUT2D_LOGPHI":"5.58e-18","BCUT2D_LOGPLOW":"-2.878636775","BCUT2D_MRHI":"3.11e-16","BCUT2D_MRLOW":"-1.125723477","BCUT2D_MWHI":"10.09976155","BCUT2D_MWLOW":"-0.249139318","BalabanJ":"2.55178718","BertzCT":"4678.200057","CHCl3_3DPSA":"145.0","Caco2":"","Chi0":"95.6823154","Chi0n":"88.39648149","Chi0v":"29.39648149","Chi1":"52.61727269","Chi1n":"44.6578046","Chi1v":"15.40791552","Chi2n":"10.45749066","Chi2v":"10.45749066","Chi3n":"6.588810301","Chi3v":"6.588810301","Chi4n":"3.965612661","Chi4v":"3.965612661","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"318.6288036","EState_VSA10":"24.79690458","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"56.2615419","ExactMolWt":"837.4425118","FpDensityMorgan1":"0.803278689","FpDensityMorgan2":"1.459016393","FpDensityMorgan3":"2.081967213","FractionCSP3":"0.456521739","H2O_3DPSA":"142.0","HELM":"PEPTIDE2374{I.A.[Me_dF].P.[Sar].F.[meY]}$PEPTIDE2374,PEPTIDE2374,1:R1-7:R2$$$","HELM_URL":"PEPTIDE2374{I.A.[Me_dF].P.[Sar].F.[meY]}$PEPTIDE2374,PEPTIDE2374,1:R1-7:R2$$$","HallKierAlpha":"-6.25","HeavyAtomCount":"61","HeavyAtomMolWt":"778.547","ID":"2374","Ipc":"1.71e+37","Kappa1":"11.40825524","Kappa2":"20.82303278","Kappa3":"11.52667673","LabuteASA":"440.5202178","MDCK":"","MaxAbsEStateIndex":"16.6694655","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.6694655","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.748613939","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.893093841","MinPartialCharge":"-0.507966645","MolLogP":"2.0575","MolMR":"228.5119","MolWt":"838.019","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"15","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"326","Original_Name_in_Source_Literature":"CordyA-L7A(81)","PAMPA":"-5.65","PC1":"3.723540026","PC2":"2.340353286","PEOE_VSA1":"40.63788717","PEOE_VSA10":"41.85686664","PEOE_VSA11":"4.235526235","PEOE_VSA12":"41.35025811","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"92.58573363","PEOE_VSA7":"54.2668915","PEOE_VSA8":"91.77814744","PEOE_VSA9":"36.65354792","PSA":"","Permeability":"-6.65","RRCK":"-6.65","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O","SMR_VSA1":"118.2978153","SMR_VSA10":"41.35025811","SMR_VSA2":"1.431199657","SMR_VSA3":"35.52907898","SMR_VSA4":"5.893957685","SMR_VSA5":"94.90058057","SMR_VSA6":"33.92120007","SMR_VSA7":"101.2842164","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['I', 'A', 'Me_dF', 'P', 'Sar', 'F', 'meY']","Sequence_LogP":"[0.8193999999999999, -0.2068000000000003, 1.3581999999999996, 0.2794999999999998, -0.2531000000000001, 1.0159999999999998, 1.0637999999999996]","Sequence_TPSA":"[29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 40.540000000000006]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"137.5184598","SlogP_VSA3":"52.68053499","SlogP_VSA4":"5.893957685","SlogP_VSA5":"131.7565261","SlogP_VSA6":"84.59386191","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2374","TPSA":"188.77","T_PAMPA":"","VSA_EState1":"524.7831546","VSA_EState10":"0.0","VSA_EState2":"105.1214315","VSA_EState3":"-3.547717541","VSA_EState4":"-8.064358068","VSA_EState5":"-38.28126133","VSA_EState6":"-69.33367352","VSA_EState7":"-34.8407444","VSA_EState8":"-46.4201646","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"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":"0.265501765"},"row_index":79,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.59e-16","BCUT2D_CHGLO":"-2.714037657","BCUT2D_LOGPHI":"-6.42e-17","BCUT2D_LOGPLOW":"-2.884288232","BCUT2D_MRHI":"7.76e-17","BCUT2D_MRLOW":"-1.133258014","BCUT2D_MWHI":"2.05e-15","BCUT2D_MWLOW":"-0.249284406","BalabanJ":"3.138036907","BertzCT":"4882.266664","CHCl3_3DPSA":"159.0","Caco2":"","Chi0":"102.6823154","Chi0n":"95.39648149","Chi0v":"30.39648149","Chi1":"55.86727269","Chi1n":"47.9078046","Chi1v":"15.65791552","Chi2n":"10.59568726","Chi2v":"10.59568726","Chi3n":"6.483605203","Chi3v":"6.483605203","Chi4n":"3.80633579","Chi4v":"3.80633579","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"332.3325879","EState_VSA10":"24.79690458","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"64.48609324","ExactMolWt":"867.489462","FpDensityMorgan1":"0.73015873","FpDensityMorgan2":"1.349206349","FpDensityMorgan3":"1.936507937","FractionCSP3":"0.479166667","H2O_3DPSA":"157.0","HELM":"PEPTIDE2375{I.L.[Me_dF].[meA].[Sar].F.[meY]}$PEPTIDE2375,PEPTIDE2375,1:R1-7:R2$$$","HELM_URL":"PEPTIDE2375{I.L.[Me_dF].[meA].[Sar].F.[meY]}$PEPTIDE2375,PEPTIDE2375,1:R1-7:R2$$$","HallKierAlpha":"-6.25","HeavyAtomCount":"63","HeavyAtomMolWt":"802.569","ID":"2375","Ipc":"1.81e+41","Kappa1":"11.33377276","Kappa2":"22.72714388","Kappa3":"13.37188864","LabuteASA":"462.6857562","MDCK":"","MaxAbsEStateIndex":"16.96434701","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.96434701","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.80307371","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.248369539","MinPartialCharge":"-0.507966645","MolLogP":"2.9396","MolMR":"239.7899","MolWt":"868.089","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"340","Original_Name_in_Source_Literature":"CordyA-P5ANMe(82)","PAMPA":"-5.11","PC1":"2.194042192","PC2":"2.346083694","PEOE_VSA1":"40.63788717","PEOE_VSA10":"41.85686664","PEOE_VSA11":"4.235526235","PEOE_VSA12":"41.35025811","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"106.2895179","PEOE_VSA7":"53.78792428","PEOE_VSA8":"100.481666","PEOE_VSA9":"36.65354792","PSA":"","Permeability":"-5.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"126.5223666","SMR_VSA10":"41.35025811","SMR_VSA2":"1.431199657","SMR_VSA3":"35.52907898","SMR_VSA4":"11.78791537","SMR_VSA5":"102.2314399","SMR_VSA6":"34.40016729","SMR_VSA7":"101.2842164","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['I', 'L', 'Me_dF', 'meA', 'Sar', 'F', 'meY']","Sequence_LogP":"[0.8193999999999999, 0.8193999999999995, 1.3581999999999996, 0.1353999999999999, -0.2531000000000001, 1.0159999999999998, 1.0637999999999996]","Sequence_TPSA":"[29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 40.540000000000006]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"137.997427","SlogP_VSA3":"52.68053499","SlogP_VSA4":"11.78791537","SlogP_VSA5":"147.3119368","SlogP_VSA6":"84.59386191","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Naylor","Structurally_Unique_ID":"2375","TPSA":"188.77","T_PAMPA":"","VSA_EState1":"578.3425148","VSA_EState10":"0.0","VSA_EState2":"105.945288","VSA_EState3":"-4.164253961","VSA_EState4":"-8.448053249","VSA_EState5":"-46.56028869","VSA_EState6":"-72.7976085","VSA_EState7":"-31.18633845","VSA_EState8":"-59.21459331","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"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":"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":"0.239540547"},"row_index":80,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Naylor.csv"}