diff --git "a/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2016_Hickey.csv.jsonl" "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2016_Hickey.csv.jsonl" new file mode 100644--- /dev/null +++ "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2016_Hickey.csv.jsonl" @@ -0,0 +1,18 @@ +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.72e-16","BCUT2D_CHGLO":"-2.741631859","BCUT2D_LOGPHI":"-3.95e-16","BCUT2D_LOGPLOW":"-2.890258212","BCUT2D_MRHI":"-2.31e-16","BCUT2D_MRLOW":"-1.136047084","BCUT2D_MWHI":"1.15e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"8.516208569","BertzCT":"6899.875158","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"161.0635132","Chi0n":"151.818329","Chi0v":"40.81832904","Chi1":"83.32454392","Chi1n":"75.13118955","Chi1v":"19.93408688","Chi2n":"13.7037587","Chi2v":"13.7037587","Chi3n":"8.107632225","Chi3v":"8.107632225","Chi4n":"4.665881388","Chi4v":"4.665881388","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"450.1857519","EState_VSA10":"44.02860789","EState_VSA11":"52.73990902","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"108.350367","ExactMolWt":"1201.841368","FpDensityMorgan1":"0.564705882","FpDensityMorgan2":"1.082352941","FpDensityMorgan3":"1.588235294","FractionCSP3":"0.790322581","H2O_3DPSA":"161.0","HELM":"PEPTIDE1822{[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[Me_Bmt(E)]}$PEPTIDE1822,PEPTIDE1822,1:R1-11:R2$$$","HELM_URL":"PEPTIDE1822{[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[Me_Bmt(E)]}$PEPTIDE1822,PEPTIDE1822,1:R1-11:R2$$$","HallKierAlpha":"-6.13","HeavyAtomCount":"85","HeavyAtomMolWt":"1090.747","ID":"1822","Ipc":"4.96e+74","Kappa1":"13.26598462","Kappa2":"34.87150528","Kappa3":"21.65558178","LabuteASA":"664.6651694","MDCK":"","MaxAbsEStateIndex":"18.025327","MaxAbsPartialCharge":"0.390126486","MaxEStateIndex":"18.025327","MaxPartialCharge":"0.245643649","MinAbsEStateIndex":"3.146713736","MinAbsPartialCharge":"0.245643649","MinEStateIndex":"-8.388333089","MinPartialCharge":"-0.390126486","MolLogP":"3.269","MolMR":"328.4446","MolWt":"1202.635","Molecule_Shape":"Circle","Monomer_Length":"11","Monomer_Length_in_Main_Chain":"11","NHOHCount":"5","NOCount":"23","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"40","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"486","Original_Name_in_Source_Literature":"Cyclosporine 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(7)","PAMPA":"-6.2","PC1":"-6.620415814","PC2":"-0.186784244","PEOE_VSA1":"60.64742972","PEOE_VSA10":"60.17892468","PEOE_VSA11":"5.647368313","PEOE_VSA12":"66.41017668","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"52.73990902","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"108.0306331","PEOE_VSA7":"100.0509296","PEOE_VSA8":"173.5698169","PEOE_VSA9":"33.13825605","PSA":"","Permeability":"-6.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"13.4","R_RRCK":"","RingCount":"1","SMILES":"C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](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](C(C)C)C(=O)N1C","SMR_VSA1":"208.7964925","SMR_VSA10":"64.97897702","SMR_VSA2":"1.431199657","SMR_VSA3":"55.53862153","SMR_VSA4":"41.2577038","SMR_VSA5":"220.9786581","SMR_VSA6":"55.32764799","SMR_VSA7":"12.10414349","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA'], ['RRCK'], ['PAMPA'], ['RRCK'], ['RRCK'], ['PAMPA', 'RRCK'], ['PAMPA', 'Caco2'], ['PAMPA']]","Same_Peptides_ID":"[1, 22, 932, 981, 1862, 2356, 7188, 7353]","Same_Peptides_Permeability":"[['-6.60'], ['-5.96'], ['-5.01'], ['-5.96'], ['-5.25'], ['-6.15', '-5.87'], ['-5.71', '-5.58'], ['-5.72']]","Same_Peptides_Source":"['2006_Rezai_1', '2011_White', '2015_Ahlbach', '2015_Bockus_1', '2017_Price', '2018_Naylor', '2021_Lee', '2022_Lee']","Sequence":"['Abu', 'Sar', 'meL', 'V', 'meL', 'A', 'dA', 'meL', 'meL', 'meV', 'Me_Bmt(E)']","Sequence_LogP":"[0.1833, -0.2531000000000001, 1.1616, 0.4292999999999995, 1.1616, -0.2068000000000003, -0.2068000000000003, 1.1616, 1.1616, 0.7715000000000001, 1.7328]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31, 20.31, 20.31, 29.54]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"227.4049437","SlogP_VSA3":"52.73990902","SlogP_VSA4":"41.2577038","SlogP_VSA5":"300.0201224","SlogP_VSA6":"12.10414349","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2016_Hickey","Structurally_Unique_ID":"1","TPSA":"278.8","T_PAMPA":"","VSA_EState1":"992.9384945","VSA_EState10":"0.0","VSA_EState2":"165.6557411","VSA_EState3":"-9.339386785","VSA_EState4":"0.0","VSA_EState5":"-108.5974979","VSA_EState6":"-85.82308579","VSA_EState7":"-51.24993928","VSA_EState8":"-163.1676591","VSA_EState9":"0.0","Version":"1.0","Year":"2016","_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":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"11","fr_C_O_noCOO":"11","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"2","fr_amide":"11","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","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":"0","fr_phenol_noOrthoHbond":"0","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":"0.147924715"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2016_Hickey.csv"} +{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.01e-16","BCUT2D_CHGLO":"-2.712462125","BCUT2D_LOGPHI":"-9.78e-17","BCUT2D_LOGPLOW":"-2.927364229","BCUT2D_MRHI":"1.48e-17","BCUT2D_MRLOW":"-1.133338681","BCUT2D_MWHI":"2.05e-15","BCUT2D_MWLOW":"-0.24926549","BalabanJ":"2.943018416","BertzCT":"4025.989372","CHCl3_3DPSA":"168.0","Caco2":"","Chi0":"89.14086351","Chi0n":"82.9882332","Chi0v":"25.9882332","Chi1":"48.41984338","Chi1n":"41.62450085","Chi1v":"13.53297098","Chi2n":"9.201669229","Chi2v":"9.201669229","Chi3n":"5.398454734","Chi3v":"5.398454734","Chi4n":"3.387425968","Chi4v":"3.387425968","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"283.3429106","EState_VSA10":"22.05538747","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"56.38479247","ExactMolWt":"747.4319472","FpDensityMorgan1":"0.925925926","FpDensityMorgan2":"1.462962963","FpDensityMorgan3":"2.018518519","FractionCSP3":"0.55","H2O_3DPSA":"166.0","HELM":"PEPTIDE1823{S.[dL].F.F.[Mono13]}$PEPTIDE1823,PEPTIDE1823,1:R1-5:R2$$$","HELM_URL":"PEPTIDE1823{S.[dL].F.F.[Mono13]}$PEPTIDE1823,PEPTIDE1823,1:R1-5:R2$$$","HallKierAlpha":"-4.82","HeavyAtomCount":"54","HeavyAtomMolWt":"690.482","ID":"1823","Ipc":"7.58e+34","Kappa1":"9.5771422","Kappa2":"18.97483578","Kappa3":"11.8411092","LabuteASA":"398.0359159","MDCK":"","MaxAbsEStateIndex":"16.41876663","MaxAbsPartialCharge":"0.393679073","MaxEStateIndex":"16.41876663","MaxPartialCharge":"0.245126455","MinAbsEStateIndex":"1.720085684","MinAbsPartialCharge":"0.245126455","MinEStateIndex":"-6.992479068","MinPartialCharge":"-0.393679073","MolLogP":"0.7154","MolMR":"203.572","MolWt":"747.938","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"7","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"7","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"12","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"294","Original_Name_in_Source_Literature":"c*[PS-DLeu-FF] 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'F', 'F', 'Mono13']","Sequence_LogP":"[-1.2344000000000002, 0.8193999999999995, 1.0159999999999998, 1.0159999999999998, 0.5409000000000008]","Sequence_TPSA":"[49.33, 29.1, 29.1, 29.1, 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