diff --git "a/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2020_Furukawa.csv.jsonl" "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2020_Furukawa.csv.jsonl" new file mode 100644--- /dev/null +++ "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2020_Furukawa.csv.jsonl" @@ -0,0 +1,36 @@ +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.69e-16","BCUT2D_CHGLO":"-2.703076375","BCUT2D_LOGPHI":"-2.58e-16","BCUT2D_LOGPLOW":"-2.861221272","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.137520415","BCUT2D_MWHI":"4.01e-16","BCUT2D_MWLOW":"-0.249291929","BalabanJ":"3.83164803","BertzCT":"5481.378192","CHCl3_3DPSA":"167.0","Caco2":"","Chi0":"127.5470054","Chi0n":"119.5546189","Chi0v":"33.55461886","Chi1":"66.4217906","Chi1n":"59.64387258","Chi1v":"16.85501819","Chi2n":"11.34587519","Chi2v":"11.34587519","Chi3n":"6.83379606","Chi3v":"6.83379606","Chi4n":"4.060565304","Chi4v":"4.060565304","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"367.5683961","EState_VSA10":"34.39221447","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"83.65735545","ExactMolWt":"986.652839","FpDensityMorgan1":"0.6","FpDensityMorgan2":"1.085714286","FpDensityMorgan3":"1.557142857","FractionCSP3":"0.8","H2O_3DPSA":"163.0","HELM":"PEPTIDE2420{L.[dP].[pentyl_Gly].L.[meA].A.[dP].[Et_Gly].L.[meA]}$PEPTIDE2420,PEPTIDE2420,1:R1-10:R2$$$","HELM_URL":"PEPTIDE2420{L.[dP].[pentyl_Gly].L.[meA].A.[dP].[Et_Gly].L.[meA]}$PEPTIDE2420,PEPTIDE2420,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"900.61","ID":"2420","Ipc":"7.91e+55","Kappa1":"11.25913616","Kappa2":"27.34328181","Kappa3":"16.11597973","LabuteASA":"537.0372825","MDCK":"","MaxAbsEStateIndex":"16.92886389","MaxAbsPartialCharge":"0.342801451","MaxEStateIndex":"16.92886389","MaxPartialCharge":"0.245345184","MinAbsEStateIndex":"2.473706014","MinAbsPartialCharge":"0.245345184","MinEStateIndex":"-7.402575413","MinPartialCharge":"-0.342801451","MolLogP":"1.6405","MolMR":"264.0548","MolWt":"987.298","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"A_01","PAMPA":"-5.55","PC1":"-0.436464227","PC2":"-1.214299982","PEOE_VSA1":"50.6387118","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"60.70909462","PEOE_VSA7":"96.07284074","PEOE_VSA8":"135.8921915","PEOE_VSA9":"29.44282204","PSA":"","Permeability":"-5.55","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"20.61","R_RRCK":"","RingCount":"3","SMILES":"CCCCCN1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N(CC)CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C1=O","SMR_VSA1":"165.9949418","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"17.68187306","SMR_VSA5":"187.2432021","SMR_VSA6":"52.93281191","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.818424396","BCUT2D_LOGPHI":"-2.56e-16","BCUT2D_LOGPLOW":"-2.864286541","BCUT2D_MRHI":"-1.67e-16","BCUT2D_MRLOW":"-1.169217475","BCUT2D_MWHI":"5.47e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.160736992","BertzCT":"5691.910906","CHCl3_3DPSA":"173.0","Caco2":"","Chi0":"130.5470054","Chi0n":"122.5546189","Chi0v":"34.55461886","Chi1":"68.1717906","Chi1n":"61.39387258","Chi1v":"17.60501819","Chi2n":"11.97087519","Chi2v":"11.97087519","Chi3n":"7.26469776","Chi3v":"7.26469776","Chi4n":"4.363167853","Chi4v":"4.363167853","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"379.3563115","EState_VSA10":"38.50449014","EState_VSA11":"47.94537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"82.28659689","ExactMolWt":"1012.668489","FpDensityMorgan1":"0.569444444","FpDensityMorgan2":"1.041666667","FpDensityMorgan3":"1.513888889","FractionCSP3":"0.807692308","H2O_3DPSA":"169.0","HELM":"PEPTIDE2421{L.[dP].[cHexCH2_Gly].L.[meA].A.[dP].[Et_Gly].L.[meA]}$PEPTIDE2421,PEPTIDE2421,1:R1-10:R2$$$","HELM_URL":"PEPTIDE2421{L.[dP].[cHexCH2_Gly].L.[meA].A.[dP].[Et_Gly].L.[meA]}$PEPTIDE2421,PEPTIDE2421,1:R1-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"924.632","ID":"2421","Ipc":"4.5700000000000006e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"15.84988267","LabuteASA":"551.5712765","MDCK":"","MaxAbsEStateIndex":"17.26804039","MaxAbsPartialCharge":"0.342801451","MaxEStateIndex":"17.26804039","MaxPartialCharge":"0.245354865","MinAbsEStateIndex":"2.487431936","MinAbsPartialCharge":"0.245354865","MinEStateIndex":"-7.467220921","MinPartialCharge":"-0.342801451","MolLogP":"2.0306","MolMR":"271.1048","MolWt":"1013.336","Molecule_Shape":"Circle","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"10","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"406","Original_Name_in_Source_Literature":"A_02","PAMPA":"-5.77","PC1":"-1.481123722","PC2":"-1.23015844","PEOE_VSA1":"50.6387118","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"59.07179729","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"47.94537184","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"60.23012741","PEOE_VSA7":"108.3397233","PEOE_VSA8":"138.6337086","PEOE_VSA9":"29.44282204","PSA":"","Permeability":"-5.77","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"15.33","R_RRCK":"","RingCount":"4","SMILES":"CCN1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(CC2CCCCC2)CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C1=O","SMR_VSA1":"168.7364589","SMR_VSA10":"59.07179729","SMR_VSA2":"0.0","SMR_VSA3":"50.6387118","SMR_VSA4":"23.57583074","SMR_VSA5":"193.1371597","SMR_VSA6":"52.93281191","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 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