diff --git "a/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_Buckton.csv.jsonl" "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_Buckton.csv.jsonl" new file mode 100644--- /dev/null +++ "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2018_Buckton.csv.jsonl" @@ -0,0 +1,19 @@ +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"7.58e-17","BCUT2D_CHGLO":"-2.672566805","BCUT2D_LOGPHI":"1.63e-16","BCUT2D_LOGPLOW":"-2.875104296","BCUT2D_MRHI":"3.86e-16","BCUT2D_MRLOW":"-1.086980515","BCUT2D_MWHI":"10.22879127","BCUT2D_MWLOW":"-0.244930993","BalabanJ":"3.138477313","BertzCT":"2945.505136","CHCl3_3DPSA":"218.0","Caco2":"-6.08","Chi0":"66.19326975","Chi0n":"60.54101961","Chi0v":"20.54101961","Chi1":"36.71981431","Chi1n":"30.08553554","Chi1v":"10.63854379","Chi2n":"6.870803422","Chi2v":"6.870803422","Chi3n":"4.064468088","Chi3v":"4.064468088","Chi4n":"2.353554011","Chi4v":"2.353554011","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"214.9246895","EState_VSA10":"16.44286715","EState_VSA11":"14.38361155","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"48.38501632","ExactMolWt":"596.2958476","FpDensityMorgan1":"0.813953488","FpDensityMorgan2":"1.395348837","FpDensityMorgan3":"2.0","FractionCSP3":"0.433333333","H2O_3DPSA":"210.0","HELM":"PEPTIDE1885{K.A.S.Y.F}$PEPTIDE1885,PEPTIDE1885,1:R1-5:R2$$$","HELM_URL":"PEPTIDE1885{K.A.S.Y.F}$PEPTIDE1885,PEPTIDE1885,1:R1-5:R2$$$","HallKierAlpha":"-4.49","HeavyAtomCount":"43","HeavyAtomMolWt":"556.365","ID":"1885","Ipc":"1.48e+16","Kappa1":"8.359263084","Kappa2":"16.22662783","Kappa3":"10.07721382","LabuteASA":"306.3154608","MDCK":"","MaxAbsEStateIndex":"15.49204974","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"15.49204974","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.371203483","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.067047344","MinPartialCharge":"-0.507966645","MolLogP":"-1.2438","MolMR":"157.2755","MolWt":"596.685","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"9","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"8","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"13","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"232","Original_Name_in_Source_Literature":"LB59","PAMPA":"","PC1":"5.413641343","PC2":"2.230479781","PEOE_VSA1":"42.48640012","PEOE_VSA10":"38.66265833","PEOE_VSA11":"7.059210392","PEOE_VSA12":"30.9670983","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"23.97268592","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"42.29693095","PEOE_VSA7":"55.6792669","PEOE_VSA8":"33.30722815","PEOE_VSA9":"28.49112214","PSA":"212.0","Permeability":"-6.08","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O","SMR_VSA1":"86.56671209","SMR_VSA10":"29.53589865","SMR_VSA2":"2.862399314","SMR_VSA3":"26.54906677","SMR_VSA4":"5.719716976","SMR_VSA5":"68.80597897","SMR_VSA6":"13.05584493","SMR_VSA7":"65.50867135","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['K', 'A', 'S', 'Y', 'F']","Sequence_LogP":"[0.1629999999999996, -0.2068000000000003, -1.2344000000000002, 0.7215999999999996, 1.0159999999999998]","Sequence_TPSA":"[41.13, 29.1, 49.33, 49.33, 29.1]","SlogP_VSA1":"32.26878374","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"85.76122161","SlogP_VSA3":"36.71853572","SlogP_VSA4":"0.0","SlogP_VSA5":"79.59108505","SlogP_VSA6":"54.38176837","SlogP_VSA7":"9.882894548","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Buckton","Structurally_Unique_ID":"1885","TPSA":"211.98","T_PAMPA":"","VSA_EState1":"338.8407053","VSA_EState10":"0.0","VSA_EState2":"75.51479566","VSA_EState3":"-2.409711756","VSA_EState4":"-5.917927853","VSA_EState5":"-20.0066563","VSA_EState6":"-45.43223863","VSA_EState7":"-27.02786225","VSA_EState8":"-14.9777708","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"5","fr_C_O_noCOO":"5","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"0","fr_NH1":"5","fr_NH2":"1","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"5","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.163602261"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2018_Buckton.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-8.08e-19","BCUT2D_CHGLO":"-2.706153203","BCUT2D_LOGPHI":"5.43e-17","BCUT2D_LOGPLOW":"-2.87511365","BCUT2D_MRHI":"3.02e-17","BCUT2D_MRLOW":"-1.108673176","BCUT2D_MWHI":"3.96e-15","BCUT2D_MWLOW":"-0.247849552","BalabanJ":"3.138958749","BertzCT":"3251.314698","CHCl3_3DPSA":"195.0","Caco2":"-5.8","Chi0":"73.69326975","Chi0n":"68.04101961","Chi0v":"22.04101961","Chi1":"40.43113918","Chi1n":"33.86192874","Chi1v":"11.36215059","Chi2n":"7.331213619","Chi2v":"7.331213619","Chi3n":"4.232173186","Chi3v":"4.232173186","Chi4n":"2.437406561","Chi4v":"2.437406561","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"234.2364625","EState_VSA10":"14.38984708","EState_VSA11":"19.17814874","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.21761638","EState_VSA9":"53.82696703","ExactMolWt":"638.3427978","FpDensityMorgan1":"0.847826087","FpDensityMorgan2":"1.434782609","FpDensityMorgan3":"2.043478261","FractionCSP3":"0.484848485","H2O_3DPSA":"192.0","HELM":"PEPTIDE1886{[Lys(iPr)].A.S.Y.F}$PEPTIDE1886,PEPTIDE1886,1:R1-5:R2$$$","HELM_URL":"PEPTIDE1886{[Lys(iPr)].A.S.Y.F}$PEPTIDE1886,PEPTIDE1886,1:R1-5:R2$$$","HallKierAlpha":"-4.49","HeavyAtomCount":"46","HeavyAtomMolWt":"592.398","ID":"1886","Ipc":"1.61e+22","Kappa1":"8.502254594","Kappa2":"17.85650263","Kappa3":"11.4583085","LabuteASA":"333.992025","MDCK":"","MaxAbsEStateIndex":"15.72445332","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"15.72445332","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.521720834","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.326888259","MinPartialCharge":"-0.507966645","MolLogP":"-0.2045","MolMR":"171.3598","MolWt":"638.766","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"8","NOCount":"13","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"8","NumHeteroatoms":"13","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"250","Original_Name_in_Source_Literature":"compd.1","PAMPA":"","PC1":"4.494113471","PC2":"1.422395528","PEOE_VSA1":"42.0764965","PEOE_VSA10":"37.25081625","PEOE_VSA11":"7.059210392","PEOE_VSA12":"30.9670983","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"23.97268592","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"56.00071519","PEOE_VSA7":"55.6792669","PEOE_VSA8":"48.92043051","PEOE_VSA9":"28.49112214","PSA":"198.0","Permeability":"-5.8","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O","SMR_VSA1":"94.75017991","SMR_VSA10":"29.53589865","SMR_VSA2":"2.862399314","SMR_VSA3":"31.85888012","SMR_VSA4":"0.0","SMR_VSA5":"88.52765567","SMR_VSA6":"13.05584493","SMR_VSA7":"65.50867135","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Lys(iPr)', 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