data/cyp2c9_test.json

{"board": "CYP2C9", "n": 371, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-048EDB6B2F41", "smiles": "Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2"}, {"compound_id": "LB-BDAFF1940DAF", "smiles": "O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1"}, {"compound_id": "LB-4F82B0CC4AB7", "smiles": "Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1"}, {"compound_id": "LB-AE5EF31553C5", "smiles": "Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1"}, {"compound_id": "LB-9A2BD9AA7EF9", "smiles": "Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)n2)cn1"}, {"compound_id": "LB-C1A094A8FC5C", "smiles": "Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1"}, {"compound_id": "LB-B721F7CB349B", "smiles": "Fc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1"}, {"compound_id": "LB-9691682B8464", "smiles": "Clc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1"}, {"compound_id": "LB-63558C6862DF", "smiles": "Cc1cc(-c2ccncc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl"}, {"compound_id": "LB-565F645A82E6", "smiles": "Br.Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccncc2)cc1F"}, {"compound_id": "LB-CBA4FE77FC47", "smiles": "CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCC4)cn3)cc(OC(C)C)c2)n1)OCC"}, {"compound_id": "LB-EBA45AFD281E", "smiles": "c1ccc2oc(-c3csc(C4CCN(Cc5nc6ncccc6[nH]5)CC4)n3)cc2c1"}, {"compound_id": "LB-D9F8CA592FE8", "smiles": "c1ccc2oc(-c3csc(C4CCN(Cc5nc6cnccc6[nH]5)CC4)n3)cc2c1"}, {"compound_id": "LB-3B50730BCC4C", "smiles": "O=C(O)c1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cc(Oc3ccccc3)ccc12"}, {"compound_id": "LB-24F8DC4BBC36", "smiles": "Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2"}, {"compound_id": "LB-C3ADFAAC03C3", "smiles": "CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)NC(C)(C)CO)cn2)c1"}, {"compound_id": "LB-953A00CE405A", "smiles": "CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@H]3CCOC3)cn2)c1"}, {"compound_id": "LB-CD51CE02CAC3", "smiles": "CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1"}, {"compound_id": "LB-F4A290140913", "smiles": "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1"}, {"compound_id": "LB-E5DDBD67934D", "smiles": "O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)C3COc4ccccc4O3)o2)c1"}, {"compound_id": "LB-68E71E1A0C1A", "smiles": "CCc1ccc(CC(=O)NCC2COc3ccccc3O2)cc1"}, {"compound_id": "LB-63E024B65D7D", "smiles": "O=C(Cc1ccc(-c2ccccc2)cc1)NCC1COc2ccccc2O1"}, {"compound_id": "LB-75CA4770B303", "smiles": "CNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(F)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC"}, {"compound_id": "LB-C93446B09256", "smiles": "COc1cc(-c2ccc(Cl)c(C)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21"}, {"compound_id": "LB-0BB9561E41A0", "smiles": "CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1ccc(-c2ccc(Cl)c(C)c2)cc1OC"}, {"compound_id": "LB-0C145C9156D5", "smiles": "OCC12CC3CC(C1)C(c1ccc(O)cc1)C(C3)C2"}, {"compound_id": "LB-7369902486A4", "smiles": "Cc1nc(-c2cnc(NC(C)C)n(C)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1"}, {"compound_id": "LB-35E533944BCC", "smiles": "Cc1nc(NC(=O)NC(=O)C(C)(C)C)ccc1Oc1ccnc(-c2cnn(C)c2)c1"}, {"compound_id": "LB-387DDBA096C8", "smiles": "Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(C(=O)C2(C#N)CC2)CCN31"}, {"compound_id": "LB-31EA48683A74", "smiles": "Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(CC(F)(F)F)CCN31"}, {"compound_id": "LB-25077CCB3BAE", "smiles": "Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(O[C@H]3CCOC3)c(O)cc2n1"}, {"compound_id": "LB-39C5D2C5B538", "smiles": "O=C(c1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1"}, {"compound_id": "LB-3B57970EFAD4", "smiles": "COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)ccc(OC)c1F"}, {"compound_id": "LB-1B9565759E98", "smiles": "O/N=C/Nc1ccc(N2CCOCC2)c(Cl)c1"}, {"compound_id": "LB-4555C379F60D", "smiles": "Cc1cccc(-c2cc(C#N)cc(Oc3c(C(F)(F)F)ccn(Cc4n[nH]c(=O)n4C)c3=O)c2)c1"}, {"compound_id": "LB-8AF0202FC509", "smiles": "CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": "LB-8179AEF16917", "smiles": "CCC#CCOc1ccc2cc(C(c3ccc(F)cc3)n3cncn3)oc2c1"}, {"compound_id": "LB-712030668E4D", "smiles": "Cc1cccc2sc(NC(=O)CCN3CCN(c4ccncc4)CC3)nc12"}, {"compound_id": "LB-E5CA81109C8C", "smiles": "CN1CCN(C(=O)c2ccc3ccc(C(=O)c4ccccc4)c-3cc2)CC1"}, {"compound_id": "LB-EE1DD129B7D7", "smiles": "O=C(O)c1ccc2c(C(=O)c3ccccc3)cc(C(=O)c3ccccc3)c-2cc1"}, {"compound_id": "LB-93727FFA6DA9", "smiles": "Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(-c5noc(C)n5)cc4[nH]3)C[C@H]2C)n1"}, {"compound_id": "LB-E2F8B62CBE5B", "smiles": "COc1cc(-c2ccc(C#N)cc2)ccc1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1"}, {"compound_id": "LB-1222EE0868C2", "smiles": "COc1ccc(OCc2nn3c(-c4ccc(Br)cc4)nnc3s2)cc1"}, {"compound_id": "LB-CDC46E23E1C4", "smiles": "Cc1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(NCc3ccc(F)cc3F)nc2c1"}, {"compound_id": "LB-7BEA954665C9", "smiles": "Cc1c(C(C#N)c2c(F)cccc2F)nc(SC(C)C)[nH]c1=O"}, {"compound_id": "LB-6EC8BF00E1B8", "smiles": "Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(Br)cccc3nc21"}, {"compound_id": "LB-EBA373F8FE8D", "smiles": "Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(C3CC3)cnc21"}, {"compound_id": "LB-C300B0C6723E", "smiles": "Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(-c3ncc(F)cc3F)cnc21"}, {"compound_id": "LB-397520DBC316", "smiles": "Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(-c3nccs3)cnc21"}, {"compound_id": "LB-1218F726C7BA", "smiles": "Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2cc(Cl)cnc21"}, {"compound_id": "LB-4D4236B7A7AD", "smiles": "CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2Cl)[C@H]1NC(C)=O"}, {"compound_id": "LB-5067250F8379", "smiles": "CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2C)[C@H]1NC(C)=O"}, {"compound_id": "LB-9E43D39FA38C", "smiles": "CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2OC)[C@H]1NC(C)=O"}, {"compound_id": "LB-814743A88A02", "smiles": "CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)cc2Cl)[C@H]1NC(C)=O"}, {"compound_id": "LB-9DF73C0152EC", "smiles": "CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)cc2OC)[C@H]1NC(C)=O"}, {"compound_id": "LB-605C4BA0752E", "smiles": "CC(C)Oc1ccc(-c2nsc(Nc3ncccc3N(C)C)n2)nc1"}, {"compound_id": "LB-BCE1693CF3D3", "smiles": "CC(=O)N(C)c1cccnc1Nc1nc(-c2ccc(OC(C)C)cn2)ns1"}, {"compound_id": "LB-1264DFCBC4FE", "smiles": "FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3ccc4nnc(Cl)n4n3)CC2)n1"}, {"compound_id": "LB-EA71D6DD4AEA", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1[nH]c2ccccc2c1Cl)c1ccc(F)cc1Cl"}, {"compound_id": "LB-90F3F588CD96", "smiles": "O=C(C1CCCCC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1"}, {"compound_id": "LB-D9997C47C9F9", "smiles": "O=C(C1CCC(F)(F)CC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1"}, {"compound_id": "LB-282040501126", "smiles": "CN1CCC(C(=O)N(CC23CCC(c4nc(C5CC5)no4)(CC2)CC3)c2cccc(-c3nc(C4CC4)no3)c2)CC1"}, {"compound_id": "LB-4E21D71FE479", "smiles": "O=C(C1CCS(=O)(=O)CC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1"}, {"compound_id": "LB-583B3F9E941C", "smiles": "O=C(C1CCOCC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1"}, {"compound_id": "LB-383611996A7A", "smiles": "O=C(C1CC(F)(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1"}, {"compound_id": "LB-DF0B46E33BE3", "smiles": "O=C(N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1)C12CC(F)(C1)C2"}, {"compound_id": "LB-5CA258562648", "smiles": "CC(C)(C)c1noc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5nc(C6CC6)no5)c4)(CC2)CC3)n1"}, {"compound_id": "LB-4261CB56B5C8", "smiles": "CC(C)(C)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5nc(C6CC6)no5)c4)(CC2)CC3)no1"}, {"compound_id": "LB-E4C18B58FC3B", "smiles": "CCOc1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1"}, {"compound_id": "LB-4F96FA00A9E0", "smiles": "CCOc1ncc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1"}, {"compound_id": "LB-D2FE5BF1494E", "smiles": "CCOc1ncc(-c2cccc(N(CC34CCC(c5noc(C(F)F)n5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1"}, {"compound_id": "LB-F4687959A80E", "smiles": "CCOc1ncc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)[C@H]3C[C@@](C)(O)C3)c2)cn1"}, {"compound_id": "LB-1C6EFFE5F8E8", "smiles": "CCOc1ncc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)[C@H]3C[C@](O)(C(F)(F)F)C3)c2)cn1"}, {"compound_id": "LB-7E8540E7DFAD", "smiles": "CC(C)(O)c1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)F)n5)(CC3)CC4)C(=O)[C@H]3C[C@@](C)(O)C3)c2)cc1"}, {"compound_id": "LB-124C96918303", "smiles": "CC(C)(O)c1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)F)n5)(CC3)CC4)C(=O)[C@H]3C[C@](O)(C(F)(F)F)C3)c2)cc1"}, {"compound_id": "LB-3F0A42AC8EF4", "smiles": "Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1"}, {"compound_id": "LB-525982A01A19", "smiles": "CCCC1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2.Cl"}, {"compound_id": "LB-F06F3021AE22", "smiles": "C[C@@H](c1cn(-c2ccc(Cl)cc2F)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F"}, {"compound_id": "LB-E59F4A02C218", "smiles": "O=C(Nc1nc2cccc(C3CCC4(CC3)CCN(C(=O)[C@@H]3CC3(F)F)CC4)n2n1)C1CC1"}, {"compound_id": "LB-5CAC37695536", "smiles": "O=C(Nc1nc2cccc(C3CCC4(CC3)CCN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1"}, {"compound_id": "LB-4E120681931F", "smiles": "CC(C)S(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2"}, {"compound_id": "LB-6D9ECF69AAB2", "smiles": "CC(C)(Sc1nc2ncccc2n1Cc1ccc(Br)c2ccccc12)C(=O)O"}, {"compound_id": "LB-52256D37100B", "smiles": "COc1nc(C(C)C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12"}, {"compound_id": "LB-674974BAE59A", "smiles": "O=C(Nc1ccc(F)cc1)C1(c2ccc(-c3cnc(C(F)(F)F)cc3CO)cc2)COC1"}, {"compound_id": "LB-69EFA5926907", "smiles": "O=C(Nc1ccc(F)cc1)C1(c2ccc(-c3cnc(C(F)(F)F)cc3CO)cc2)CCC1"}, {"compound_id": "LB-88B23BA7CC18", "smiles": "O=C(Nc1ccc(F)cc1)C1(c2ccc(-c3cnc(C(F)(F)F)cc3CO)cc2)CC(F)(F)C1"}, {"compound_id": "LB-B699ADDFBF57", "smiles": "CC(C)(O)c1cc(C(F)(F)F)ncc1-c1ccc(C2(C(=O)Nc3ccc(F)cc3)COC2)cc1"}, {"compound_id": "LB-8E772189DE33", "smiles": "Fc1cccc(F)c1CC1(Cn2ccnc2)COC(c2ccc(-c3ccsc3)cc2)=N1"}, {"compound_id": "LB-6D1FA2FD0415", "smiles": "Fc1cccc(F)c1CC1(Cn2cncn2)COC(c2ccc(-c3ccsc3)cc2)=N1"}, {"compound_id": "LB-619A206EB5E6", "smiles": "COC(=O)[C@H](CC(C)C)Nc1nc(Cl)nc(N[C@H]2CC[C@H](Nc3nc(Cl)nc(N[C@@H](CC(C)C)C(=O)OC)n3)CC2)n1"}, {"compound_id": "LB-B17EF6A228F9", "smiles": "CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](CC(C)C)C(=O)OC(C)(C)C)n2)cc1"}, {"compound_id": "LB-36CCBAC9B068", "smiles": "CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](Cc3ccccc3)C(=O)OC(C)(C)C)n2)cc1"}, {"compound_id": "LB-2F094DCA5B63", "smiles": "c1cncc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)c1"}, {"compound_id": "LB-E5CC729E3B43", "smiles": "Cn1ccnc1SC[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@@H]1F"}, {"compound_id": "LB-46A3658BCFC3", "smiles": "FC(F)(F)c1c(Cl)ccc(-n2ccnn2)c1Cl"}, {"compound_id": "LB-ACBDF4B86FCB", "smiles": "C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1"}, {"compound_id": "LB-6ABE5DFCA582", "smiles": "CC1=C(C(=O)O[C@H](C)c2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)O[C@H](C)c2ccccc2)=C(C)N1"}, {"compound_id": "LB-3FA074289921", "smiles": "COC1CCC(NC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)CC(=O)N4)[C@H]3C[C@H]32)c2ccc(Cl)cc2)CC1"}, {"compound_id": "LB-5B2A12FD12FE", "smiles": "CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)c3c(n[nH]c3C)[C@@]12C"}, {"compound_id": "LB-387EA82FAB83", "smiles": "N#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O"}, {"compound_id": "LB-0A338E9681C2", "smiles": "N#Cc1cc(F)cc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O"}, {"compound_id": "LB-06F0E7477011", "smiles": "CC#CCOc1ccc2cc(C(O)(c3ccc(Br)cc3)c3cccnc3)oc2c1"}, {"compound_id": "LB-0DA7194C3822", "smiles": "COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1"}, {"compound_id": "LB-3039D60ABBDD", "smiles": "Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OC[C@H]1CN(C(=O)[C@H]2CCOC2)CCN31"}, {"compound_id": "LB-80C2D5DA06CE", "smiles": "C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5C)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1"}, {"compound_id": "LB-CB3261FC0FF9", "smiles": "C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4cc(OC)c(C)c(OC)c4)nn32)CC1"}, 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