diff --git "a/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2013_CHUGAI.csv.jsonl" "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2013_CHUGAI.csv.jsonl" new file mode 100644--- /dev/null +++ "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2013_CHUGAI.csv.jsonl" @@ -0,0 +1,878 @@ +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.51e-16","BCUT2D_CHGLO":"-2.756229902","BCUT2D_LOGPHI":"-8.75e-17","BCUT2D_LOGPLOW":"-2.894512548","BCUT2D_MRHI":"-7.74e-17","BCUT2D_MRLOW":"-1.134659773","BCUT2D_MWHI":"2.49e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.763613904","BertzCT":"7696.855633","CHCl3_3DPSA":"285.0","Caco2":"","Chi0":"160.146417","Chi0n":"148.5292528","Chi0v":"45.52925281","Chi1":"85.64548156","Chi1n":"74.22271941","Chi1v":"23.34233517","Chi2n":"15.57726043","Chi2v":"15.57726043","Chi3n":"9.279693777","Chi3v":"9.279693777","Chi4n":"5.514731425","Chi4v":"5.514731425","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"490.431208","EState_VSA10":"46.85229204","EState_VSA11":"62.32898339","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"94.80711557","ExactMolWt":"1325.774745","FpDensityMorgan1":"0.610526316","FpDensityMorgan2":"1.210526316","FpDensityMorgan3":"1.821052632","FractionCSP3":"0.632352941","H2O_3DPSA":"286.0","HELM":"PEPTIDE48{A.A.L.[meV].L.F.F.P.I.T.G.D.[-pip]}$PEPTIDE48,PEPTIDE48,1:R1-12:R3$$$","HELM_URL":"PEPTIDE48{A.A.L.[meV].L.F.F.P.I.T.G.D.[-pip]}$PEPTIDE48,PEPTIDE48,1:R1-12:R3$$$","HallKierAlpha":"-8.49","HeavyAtomCount":"95","HeavyAtomMolWt":"1222.825","ID":"48","Ipc":"7.869999999999999e+75","Kappa1":"16.89247555","Kappa2":"36.97934911","Kappa3":"23.14673206","LabuteASA":"702.9591043","MDCK":"","MaxAbsEStateIndex":"17.48399281","MaxAbsPartialCharge":"0.390716898","MaxEStateIndex":"17.48399281","MaxPartialCharge":"0.245675545","MinAbsEStateIndex":"2.122625924","MinAbsPartialCharge":"0.245675545","MinEStateIndex":"-7.780238995","MinPartialCharge":"-0.390716898","MolLogP":"0.4003","MolMR":"353.2508","MolWt":"1326.649","Molecule_Shape":"Lariat","Monomer_Length":"13","Monomer_Length_in_Main_Chain":"12","NHOHCount":"11","NOCount":"27","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"14","NumHDonors":"11","NumHeteroatoms":"27","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"524","Original_Name_in_Source_Literature":"DP-3","PAMPA":"-6.25","PC1":"-5.950868298","PC2":"2.277092711","PEOE_VSA1":"72.90667092","PEOE_VSA10":"66.19681715","PEOE_VSA11":"14.11842078","PEOE_VSA12":"78.22453614","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"62.32898339","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"121.6122489","PEOE_VSA7":"99.86888439","PEOE_VSA8":"132.4238376","PEOE_VSA9":"51.84800796","PSA":"","Permeability":"-6.25","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](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O","SMR_VSA1":"207.6659995","SMR_VSA10":"76.79333648","SMR_VSA2":"1.431199657","SMR_VSA3":"67.79786273","SMR_VSA4":"23.57583074","SMR_VSA5":"217.7498224","SMR_VSA6":"32.96326564","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['A', 'A', 'L', 'meV', 'L', 'F', 'F', 'P', 'I', 'T', 'G', 'D', '-pip']","Sequence_LogP":"[-0.2068000000000003, -0.2068000000000003, 0.8193999999999995, 0.7715000000000001, 0.8193999999999995, 1.0159999999999998, 1.0159999999999998, 0.2794999999999998, 0.8193999999999999, -0.1918000000000002, -0.5953000000000002, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 29.1, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31, 29.1, 38.33, 29.1, 46.17, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.76e-16","BCUT2D_CHGLO":"-2.757177549","BCUT2D_LOGPHI":"-2.73e-16","BCUT2D_LOGPLOW":"-2.898608632","BCUT2D_MRHI":"-2.22e-16","BCUT2D_MRLOW":"-1.135390385","BCUT2D_MWHI":"5.74e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.407834995","BertzCT":"7859.025629","CHCl3_3DPSA":"266.0","Caco2":"","Chi0":"170.1823154","Chi0n":"159.0292528","Chi0v":"46.02925281","Chi1":"89.72005508","Chi1n":"79.22271941","Chi1v":"23.34233517","Chi2n":"15.68906383","Chi2v":"15.68906383","Chi3n":"9.185929912","Chi3v":"9.185929912","Chi4n":"5.424872115","Chi4v":"5.424872115","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"499.7451045","EState_VSA10":"57.94161106","EState_VSA11":"62.32898339","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"97.42538211","ExactMolWt":"1347.852995","FpDensityMorgan1":"0.583333333","FpDensityMorgan2":"1.135416667","FpDensityMorgan3":"1.708333333","FractionCSP3":"0.724637681","H2O_3DPSA":"269.0","HELM":"PEPTIDE49{A.V.[meA].L.L.I.F.L.P.T.L.D.[-pip]}$PEPTIDE49,PEPTIDE49,1:R1-12:R3$$$","HELM_URL":"PEPTIDE49{A.V.[meA].L.L.I.F.L.P.T.L.D.[-pip]}$PEPTIDE49,PEPTIDE49,1:R1-12:R3$$$","HallKierAlpha":"-7.71","HeavyAtomCount":"96","HeavyAtomMolWt":"1234.836","ID":"49","Ipc":"1.41e+82","Kappa1":"16.11930404","Kappa2":"38.28805131","Kappa3":"24.43114605","LabuteASA":"726.5063099","MDCK":"","MaxAbsEStateIndex":"17.43383341","MaxAbsPartialCharge":"0.390716897","MaxEStateIndex":"17.43383341","MaxPartialCharge":"0.245419195","MinAbsEStateIndex":"2.232756086","MinAbsPartialCharge":"0.245419195","MinEStateIndex":"-7.858262899","MinPartialCharge":"-0.390716897","MolLogP":"1.6184","MolMR":"360.9358","MolWt":"1348.74","Molecule_Shape":"Lariat","Monomer_Length":"13","Monomer_Length_in_Main_Chain":"12","NHOHCount":"11","NOCount":"27","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"14","NumHDonors":"11","NumHeteroatoms":"27","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"538","Original_Name_in_Source_Literature":"DP-4","PAMPA":"-4.96","PC1":"-7.462552582","PC2":"0.932582467","PEOE_VSA1":"72.90667092","PEOE_VSA10":"72.21470962","PEOE_VSA11":"14.11842078","PEOE_VSA12":"78.22453614","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"62.32898339","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"118.8077238","PEOE_VSA7":"118.8391981","PEOE_VSA8":"147.9830496","PEOE_VSA9":"37.12659694","PSA":"","Permeability":"-4.96","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O","SMR_VSA1":"221.3735851","SMR_VSA10":"76.79333648","SMR_VSA2":"1.431199657","SMR_VSA3":"67.79786273","SMR_VSA4":"35.36374611","SMR_VSA5":"257.5482082","SMR_VSA6":"26.46640595","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['Caco2']]","Same_Peptides_ID":"[7488]","Same_Peptides_Permeability":"[['-7.17']]","Same_Peptides_Source":"['2023_Ohta']","Sequence":"['A', 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