diff --git "a/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_3.csv.jsonl" "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_3.csv.jsonl" new file mode 100644--- /dev/null +++ "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_3.csv.jsonl" @@ -0,0 +1,69 @@ +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.94e-16","BCUT2D_CHGLO":"-2.693026872","BCUT2D_LOGPHI":"-1.39e-16","BCUT2D_LOGPLOW":"-2.910165494","BCUT2D_MRHI":"-1.8e-16","BCUT2D_MRLOW":"-1.133195668","BCUT2D_MWHI":"8.6e-16","BCUT2D_MWLOW":"-0.247849729","BalabanJ":"3.447440252","BertzCT":"1782.739554","CHCl3_3DPSA":"88.0","Caco2":"-5.33","Chi0":"46.0055535","Chi0n":"43.01359925","Chi0v":"13.01359925","Chi1":"24.77627944","Chi1n":"21.4400812","Chi1v":"6.651226818","Chi2n":"4.25709848","Chi2v":"4.25709848","Chi3n":"2.396381579","Chi3v":"2.396381579","Chi4n":"1.374220517","Chi4v":"1.374220517","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"144.9792182","EState_VSA10":"14.38361155","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"41.28709077","ExactMolWt":"374.2317908","FpDensityMorgan1":"1.222222222","FpDensityMorgan2":"2.0","FpDensityMorgan3":"2.703703704","FractionCSP3":"0.55","H2O_3DPSA":"88.0","HELM":"PEPTIDE2467{A.L.[H2NEt_Phe]}$PEPTIDE2467,PEPTIDE2467,1:R1-3:R2$$$","HELM_URL":"PEPTIDE2467{A.L.[H2NEt_Phe]}$PEPTIDE2467,PEPTIDE2467,1:R1-3:R2$$$","HallKierAlpha":"-2.41","HeavyAtomCount":"27","HeavyAtomMolWt":"344.245","ID":"2467","Ipc":"73567288484.0","Kappa1":"4.428137139","Kappa2":"10.06142001","Kappa3":"6.674137088","LabuteASA":"202.6001181","MDCK":"","MaxAbsEStateIndex":"14.29028179","MaxAbsPartialCharge":"0.353040327","MaxEStateIndex":"14.29028179","MaxPartialCharge":"0.242439815","MinAbsEStateIndex":"1.254997134","MinAbsPartialCharge":"0.242439815","MinEStateIndex":"-5.367795577","MinPartialCharge":"-0.353040327","MolLogP":"0.3527","MolMR":"103.9368","MolWt":"374.485","Molecule_Shape":"Circle","Monomer_Length":"3","Monomer_Length_in_Main_Chain":"3","NHOHCount":"4","NOCount":"7","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"4","NumHDonors":"4","NumHeteroatoms":"7","NumRadicalElectrons":"0","NumRotatableBonds":"7","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"148","Original_Name_in_Source_Literature":"nr.1","PAMPA":"-5.6","PC1":"10.05982648","PC2":"-0.54445932","PEOE_VSA1":"21.23925341","PEOE_VSA10":"13.44762702","PEOE_VSA11":"4.235526235","PEOE_VSA12":"17.72153919","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"14.38361155","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"43.91587777","PEOE_VSA7":"31.0551511","PEOE_VSA8":"34.92585627","PEOE_VSA9":"19.72547803","PSA":"","Permeability":"-5.6","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NCCNC1=O","SMR_VSA1":"55.67070233","SMR_VSA10":"17.72153919","SMR_VSA2":"0.0","SMR_VSA3":"21.23925341","SMR_VSA4":"5.893957685","SMR_VSA5":"51.35520356","SMR_VSA6":"12.99371937","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', 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