diff --git "a/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Bockus_2.csv.jsonl" "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Bockus_2.csv.jsonl" new file mode 100644--- /dev/null +++ "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2015_Bockus_2.csv.jsonl" @@ -0,0 +1,17 @@ +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-9.83e-17","BCUT2D_CHGLO":"-2.695661453","BCUT2D_LOGPHI":"-1.07e-18","BCUT2D_LOGPLOW":"-2.85157653","BCUT2D_MRHI":"1.82e-16","BCUT2D_MRLOW":"-1.128255388","BCUT2D_MWHI":"3e-15","BCUT2D_MWLOW":"-0.249283798","BalabanJ":"2.382318724","BertzCT":"3818.060692","CHCl3_3DPSA":"121.0","Caco2":"-5.89","Chi0":"81.53856922","Chi0n":"75.4882332","Chi0v":"25.30472978","Chi1":"44.36739115","Chi1n":"38.24955631","Chi1v":"13.77719851","Chi2n":"8.858883866","Chi2v":"9.653830487","Chi3n":"5.746774073","Chi3v":"6.520170735","Chi4n":"3.526661919","Chi4v":"4.234275685","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"269.4110727","EState_VSA10":"19.95504835","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.983978521","EState_VSA9":"54.91250929","ExactMolWt":"721.3621534","FpDensityMorgan1":"0.921568627","FpDensityMorgan2":"1.549019608","FpDensityMorgan3":"2.176470588","FractionCSP3":"0.594594595","H2O_3DPSA":"119.0","HELM":"PEPTIDE982{[Mono14].A.F.P.I.P}$PEPTIDE982,PEPTIDE982,1:R1-6:R2$$$","HELM_URL":"PEPTIDE982{[Mono14].A.F.P.I.P}$PEPTIDE982,PEPTIDE982,1:R1-6:R2$$$","HallKierAlpha":"-4.33","HeavyAtomCount":"51","HeavyAtomMolWt":"670.517","ID":"982","Ipc":"7.06e+29","Kappa1":"9.417034836","Kappa2":"16.7911939","Kappa3":"8.594037774","LabuteASA":"375.123365","MDCK":"","MaxAbsEStateIndex":"16.2886804","MaxAbsPartialCharge":"0.344797611","MaxEStateIndex":"16.2886804","MaxPartialCharge":"0.270901995","MinAbsEStateIndex":"1.103614056","MinAbsPartialCharge":"0.270901995","MinEStateIndex":"-6.602162481","MinPartialCharge":"-0.344797611","MolLogP":"2.7188","MolMR":"192.3133","MolWt":"721.925","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"1","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"11","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"276","Original_Name_in_Source_Literature":"cpd.1 (Sanguinamide 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-6.3e-17","BCUT2D_CHGLO":"-2.693963273","BCUT2D_LOGPHI":"-1.78e-17","BCUT2D_LOGPLOW":"-2.851369292","BCUT2D_MRHI":"3.03e-16","BCUT2D_MRLOW":"-1.135037936","BCUT2D_MWHI":"3.76e-15","BCUT2D_MWLOW":"-0.2492844","BalabanJ":"2.369188028","BertzCT":"3802.060692","CHCl3_3DPSA":"131.0","Caco2":"-5.89","Chi0":"81.53856922","Chi0n":"75.4882332","Chi0v":"25.30472978","Chi1":"44.36739115","Chi1n":"38.24955631","Chi1v":"13.77719851","Chi2n":"8.858883866","Chi2v":"9.653830487","Chi3n":"5.628372373","Chi3v":"6.401769036","Chi4n":"3.504445551","Chi4v":"4.161028281","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"269.4110727","EState_VSA10":"18.58428979","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.983978521","EState_VSA9":"56.28326785","ExactMolWt":"721.3621534","FpDensityMorgan1":"0.960784314","FpDensityMorgan2":"1.647058824","FpDensityMorgan3":"2.31372549","FractionCSP3":"0.594594595","H2O_3DPSA":"147.0","HELM":"PEPTIDE983{[Mono30].A.F.P.I.P}$PEPTIDE983,PEPTIDE983,1:R1-6:R2$$$","HELM_URL":"PEPTIDE983{[Mono30].A.F.P.I.P}$PEPTIDE983,PEPTIDE983,1:R1-6:R2$$$","HallKierAlpha":"-4.33","HeavyAtomCount":"51","HeavyAtomMolWt":"670.517","ID":"983","Ipc":"4.55e+29","Kappa1":"9.417034836","Kappa2":"16.7911939","Kappa3":"8.945963853","LabuteASA":"375.123365","MDCK":"","MaxAbsEStateIndex":"16.26947088","MaxAbsPartialCharge":"0.345060204","MaxEStateIndex":"16.26947088","MaxPartialCharge":"0.270901993","MinAbsEStateIndex":"1.079436051","MinAbsPartialCharge":"0.270901993","MinEStateIndex":"-6.591433984","MinPartialCharge":"-0.345060204","MolLogP":"2.7188","MolMR":"192.3133","MolWt":"721.925","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"4","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"1","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"11","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"276","Original_Name_in_Source_Literature":"cpd.2","PAMPA":"-5.25","PC1":"5.717119072","PC2":"0.741756987","PEOE_VSA1":"31.03907287","PEOE_VSA10":"40.79101403","PEOE_VSA11":"5.647368313","PEOE_VSA12":"29.53589865","PEOE_VSA13":"5.907179729","PEOE_VSA14":"0.0","PEOE_VSA2":"28.7672231","PEOE_VSA3":"4.983978521","PEOE_VSA4":"0.0","PEOE_VSA5":"11.33678588","PEOE_VSA6":"63.99258691","PEOE_VSA7":"56.06788349","PEOE_VSA8":"72.69930815","PEOE_VSA9":"22.46699514","PSA":"","Permeability":"-5.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O","SMR_VSA1":"98.84024356","SMR_VSA10":"46.77986425","SMR_VSA2":"0.0","SMR_VSA3":"36.0230514","SMR_VSA4":"11.78791537","SMR_VSA5":"114.9772897","SMR_VSA6":"12.99371937","SMR_VSA7":"51.83321113","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Mono30', 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