diff --git "a/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2017_Pye.csv.jsonl" "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2017_Pye.csv.jsonl" new file mode 100644--- /dev/null +++ "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2017_Pye.csv.jsonl" @@ -0,0 +1,21 @@ +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.82e-16","BCUT2D_CHGLO":"-2.75007422","BCUT2D_LOGPHI":"-3.33e-16","BCUT2D_LOGPLOW":"-2.868304602","BCUT2D_MRHI":"-2.14e-16","BCUT2D_MRLOW":"-1.13671163","BCUT2D_MWHI":"-1.09e-16","BCUT2D_MWLOW":"-0.249287771","BalabanJ":"4.533414719","BertzCT":"5932.414385","CHCl3_3DPSA":"104.0","Caco2":"","Chi0":"138.9088127","Chi0n":"131.7519434","Chi0v":"35.75194338","Chi1":"72.42710333","Chi1n":"65.86192874","Chi1v":"17.95368045","Chi2n":"12.60428401","Chi2v":"12.60428401","Chi3n":"7.68866934","Chi3v":"7.68866934","Chi4n":"4.741739126","Chi4v":"4.741739126","Detection_Limit_1":"","Detection_Limit_2":"< -7","EPSA":"","EState_VSA1":"400.3529172","EState_VSA10":"50.71806658","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"80.93519592","ExactMolWt":"1036.730027","FpDensityMorgan1":"0.486486486","FpDensityMorgan2":"0.77027027","FpDensityMorgan3":"1.054054054","FractionCSP3":"0.754385965","H2O_3DPSA":"104.0","HELM":"PEPTIDE1864{[Me_dL].[meL].[Me_dL].[Me_dL].[meL].[Me_dL].[dP].[meY]}$PEPTIDE1864,PEPTIDE1864,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1864{[Me_dL].[meL].[Me_dL].[Me_dL].[meL].[Me_dL].[dP].[meY]}$PEPTIDE1864,PEPTIDE1864,1:R1-8:R2$$$","HallKierAlpha":"-5.22","HeavyAtomCount":"74","HeavyAtomMolWt":"940.674","ID":"1864","Ipc":"1.03e+63","Kappa1":"11.35997463","Kappa2":"27.53199016","Kappa3":"15.90681569","LabuteASA":"579.1607068","MDCK":"","MaxAbsEStateIndex":"18.04469416","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"18.04469416","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"2.193374159","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-8.370889109","MinPartialCharge":"-0.507966645","MolLogP":"6.0049","MolMR":"289.1818","MolWt":"1037.442","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"1","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"1","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"34","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"418","Original_Name_in_Source_Literature":"cpd.8.1","PAMPA":"-7.48","PC1":"-2.809586643","PC2":"-0.061257308","PEOE_VSA1":"44.30808604","PEOE_VSA10":"53.89265158","PEOE_VSA11":"0.0","PEOE_VSA12":"47.25743783","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"94.30754282","PEOE_VSA7":"103.9954342","PEOE_VSA8":"175.473533","PEOE_VSA9":"16.44910267","PSA":"","Permeability":"-7.48","RRCK":"-7.0","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"54.81","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C","SMR_VSA1":"173.6871685","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"39.19927785","SMR_VSA4":"35.36374611","SMR_VSA5":"187.7221693","SMR_VSA6":"55.32764799","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dL', 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.97e-16","BCUT2D_CHGLO":"-2.741010869","BCUT2D_LOGPHI":"-2.54e-16","BCUT2D_LOGPLOW":"-2.862460875","BCUT2D_MRHI":"-9.28e-17","BCUT2D_MRLOW":"-1.136341945","BCUT2D_MWHI":"3.77e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.20930104","BertzCT":"5378.108606","CHCl3_3DPSA":"105.0","Caco2":"","Chi0":"123.9088127","Chi0n":"116.7519434","Chi0v":"32.75194338","Chi1":"64.92710333","Chi1n":"58.36192874","Chi1v":"16.45368045","Chi2n":"11.60428401","Chi2v":"11.60428401","Chi3n":"7.201865942","Chi3v":"7.201865942","Chi4n":"4.286199593","Chi4v":"4.286199593","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"362.1153678","EState_VSA10":"35.63972246","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"79.56443736","ExactMolWt":"952.6361263","FpDensityMorgan1":"0.558823529","FpDensityMorgan2":"0.926470588","FpDensityMorgan3":"1.308823529","FractionCSP3":"0.725490196","H2O_3DPSA":"106.0","HELM":"PEPTIDE1865{[Me_dL].[meA].[Me_dL].[Me_dL].[meL].[Me_dA].[dP].[meY]}$PEPTIDE1865,PEPTIDE1865,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1865{[Me_dL].[meA].[Me_dL].[Me_dL].[meL].[Me_dA].[dP].[meY]}$PEPTIDE1865,PEPTIDE1865,1:R1-8:R2$$$","HallKierAlpha":"-5.22","HeavyAtomCount":"68","HeavyAtomMolWt":"868.608","ID":"1865","Ipc":"2.75e+54","Kappa1":"10.82500263","Kappa2":"24.36677538","Kappa3":"13.51359883","LabuteASA":"524.1114081","MDCK":"","MaxAbsEStateIndex":"17.52805944","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.52805944","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"2.053167243","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.990164241","MinPartialCharge":"-0.507966645","MolLogP":"3.9525","MolMR":"261.6198","MolWt":"953.28","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"1","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"1","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"382","Original_Name_in_Source_Literature":"cpd.8.2","PAMPA":"-4.72","PC1":"-0.554192306","PC2":"-0.315874264","PEOE_VSA1":"44.30808604","PEOE_VSA10":"53.89265158","PEOE_VSA11":"0.0","PEOE_VSA12":"47.25743783","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"93.16545329","PEOE_VSA8":"159.0244304","PEOE_VSA9":"16.44910267","PSA":"","Permeability":"-4.72","RRCK":"-5.56","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"26.95","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@H](C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C","SMR_VSA1":"157.2380658","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"39.19927785","SMR_VSA4":"23.57583074","SMR_VSA5":"161.2725352","SMR_VSA6":"55.32764799","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dL', 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