data/cyp2d6_test.json

{"board": "CYP2D6", "n": 268, "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-9166DC7F1C09", "smiles": "O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1"}, {"compound_id": "LB-D7B5C9134205", "smiles": "Fc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1"}, {"compound_id": "LB-4F194A64C6BA", "smiles": "Clc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1"}, {"compound_id": "LB-1FB36A7E8501", "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12"}, {"compound_id": "LB-2484862C7C3C", "smiles": "Br.Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccncc2)cc1F"}, {"compound_id": "LB-9E29751B6704", "smiles": "NCCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-CBB009CAE59E", "smiles": "NCCCCN(C[C@@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-450ED38B0CF1", "smiles": "NCCCCN(C[C@H]1Cc2cccnc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-420CFE62EB6F", "smiles": "NCCCCN(C[C@@H]1Cc2cccnc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-174E35B0C7D2", "smiles": "CN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-A86A81FC3143", "smiles": "CN(C[C@@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-B9CAD8E70EAF", "smiles": "NC/C=C\\CN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-AD9150400D95", "smiles": "NC/C=C/CN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-8E2A1A0A067A", "smiles": "NCc1ccc(CN(C[C@H]2Cc3ncccc3CN2)[C@H]2CCCc3cccnc32)cc1"}, {"compound_id": "LB-BDBDF82A59EE", "smiles": "NC(=O)NCCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-71D4E02FBB0E", "smiles": "NC(=O)NC/C=C\\CN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-7CECE9FE9053", "smiles": "NC(=O)NC/C=C/CN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-842961F3262F", "smiles": "CN(C)CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-6CFD972947C8", "smiles": "CCN(CC)CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-66D3253365AA", "smiles": "FC1(F)CCC(NCCCCN(C[C@H]2Cc3ncccc3CN2)[C@H]2CCCc3cccnc32)CC1"}, {"compound_id": "LB-72B2D5466EDD", "smiles": "CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCC(F)(F)CC1"}, {"compound_id": "LB-72F8E04B7F29", "smiles": "CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCC4)cn3)cc(OC(C)C)c2)n1)OCC"}, {"compound_id": "LB-8DBE3A009428", "smiles": "c1ccc2oc(-c3csc(C4CCN(Cc5nc6cnccc6[nH]5)CC4)n3)cc2c1"}, {"compound_id": "LB-2693945C5D75", "smiles": "Cn1nccc1Nc1ncc(Cl)c(-c2cc3n(c2)C(=O)N([C@H](CO)c2cccc(Cl)c2)C3)n1"}, {"compound_id": "LB-3CD3A3DA2B7A", "smiles": "CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1"}, {"compound_id": "LB-A093A5A00389", "smiles": "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1"}, {"compound_id": "LB-D0EC924BAF08", "smiles": "CCc1ccc(CC(=O)NCC2COc3ccccc3O2)cc1"}, {"compound_id": "LB-47AFFFC7E2F6", "smiles": "O=C(Cc1ccc(-c2ccccc2)cc1)NCC1COc2ccccc2O1"}, {"compound_id": "LB-74D021549CDF", "smiles": "CNC(=O)N(c1ccc(S(=O)(=O)Nc2cccnn2)cn1)c1cc(F)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC"}, {"compound_id": "LB-B066384EE1AD", "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-22B55B565DBE", "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-360D02AC21D3", "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-0B5F2DA4B536", "smiles": "O/N=C/Nc1ccc(N2CCOCC2)c(Cl)c1"}, {"compound_id": "LB-A61ED1732B9B", "smiles": "N[C@H]1CCN(c2c(-c3cc(F)cc(Cl)c3)cncc2-c2nc3c(F)cccc3[nH]2)C1"}, {"compound_id": "LB-68B1C5B7F738", "smiles": "Cc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12"}, {"compound_id": "LB-19A5BD6FD8AB", "smiles": "Cc1ccc(F)c2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12"}, {"compound_id": "LB-C2FC4E5DADD3", "smiles": "O=C(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1cccc(C(F)(F)F)c1"}, {"compound_id": "LB-9886FF3EEB9A", "smiles": "O=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1ccc(F)cc1"}, {"compound_id": "LB-41F6005278E7", "smiles": "C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)CN=C(N)O1"}, {"compound_id": "LB-052540393F0D", "smiles": "Cc1cccc2sc(NC(=O)CCN3CCN(c4ccncc4)CC3)nc12"}, {"compound_id": "LB-32DC89FB94BE", "smiles": "c1cc2ccc(CN3CCCCC3)ccc-2c1"}, {"compound_id": "LB-D4B0428032FF", "smiles": "Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CCN5C(=O)CC[C@H]5C4)C3)[nH]c12"}, {"compound_id": "LB-A7B17516E9DA", "smiles": "O=C1O[C@]2(CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)C2)c2ccccc21"}, {"compound_id": "LB-7697AFB0D371", "smiles": "Fc1ccc(Cl)c(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)c1"}, {"compound_id": "LB-99C193CFE6CB", "smiles": "c1ccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1"}, {"compound_id": "LB-7EB78DE02291", "smiles": "Fc1ccc(F)c(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)c1"}, {"compound_id": "LB-406A428E0B70", "smiles": "Fc1cc(F)c(F)c(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)c1"}, {"compound_id": "LB-B868B7C89996", "smiles": "Cn1cc2cc(-c3ccc(NC[C@@H]4CC45CCN(CC4CCOCC4)CC5)nn3)ccc2n1"}, {"compound_id": "LB-D71D7E864288", "smiles": "Cc1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(NCc3ccc(F)cc3F)nc2c1"}, {"compound_id": "LB-75F0DBB39477", "smiles": "Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(Br)cccc3nc21"}, {"compound_id": "LB-3F79238EE9FD", "smiles": "Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(C3CC3)cnc21"}, {"compound_id": "LB-2C46BB54041F", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1[nH]c2ccccc2c1Cl)c1ccc(F)cc1Cl"}, {"compound_id": "LB-E48D915D2241", "smiles": "C[C@@H](c1cn(-c2ccc(Cl)cc2F)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F"}, {"compound_id": "LB-CF20E07F63BD", "smiles": "CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O"}, {"compound_id": "LB-136CB067BB57", "smiles": "Fc1cccc(F)c1CC1(Cn2ccnc2)COC(c2ccc(-c3ccsc3)cc2)=N1"}, {"compound_id": "LB-52FC98B76ACB", "smiles": "Fc1cccc(F)c1CC1(Cn2cncn2)COC(c2ccc(-c3ccsc3)cc2)=N1"}, {"compound_id": "LB-BB5EF545B6E5", "smiles": "c1cncc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)c1"}, {"compound_id": "LB-3B1DA3BAB275", "smiles": "c1cc(CNc2ncc(-c3ccncc3)c3nncn23)c2c(c1)OCC2"}, {"compound_id": "LB-654AD3276803", "smiles": "Fc1ccc2c(c1CNc1ncc(-c3cccnc3)c3nncn13)CCO2"}, {"compound_id": "LB-F63883092E99", "smiles": "Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1"}, {"compound_id": "LB-01AEDEEBB592", "smiles": "Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(C)n1"}, {"compound_id": "LB-685D5FAAD726", "smiles": "COc1cccc(F)c1CNc1ccc(-c2cccnc2)c2nncn12"}, {"compound_id": "LB-40E8AFD23042", "smiles": "COc1cccc(F)c1CNc1ccc(-c2ccc(C)nc2C)c2nncn12"}, {"compound_id": "LB-C4A2604E36AC", "smiles": "Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12"}, {"compound_id": "LB-8F09D8493C61", "smiles": "CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)[C@H]2C[C@H]21)c1ccc(Cl)cc1"}, {"compound_id": "LB-A71CCABF9A3C", "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-A9423A58D741", "smiles": "COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H](O)C[C@H]2CN)n1"}, {"compound_id": "LB-1798D3965E6A", "smiles": "COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1"}, {"compound_id": "LB-BBEAE7D9C2D5", "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-71CD764ED48C", "smiles": "CC(C)C[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1"}, {"compound_id": "LB-624312549BA6", "smiles": "Cc1cccc(-c2[nH]c(NCc3ccc(Cl)cc3F)nc2-c2ccc3[nH]ncc3c2)n1"}, {"compound_id": "LB-24E62343CC71", "smiles": "Cc1cccc(-c2[nH]c(NCc3cccc(Cl)c3F)nc2-c2ccc3[nH]ncc3c2)n1"}, {"compound_id": "LB-FD47062A1278", "smiles": "Cc1cccc(-c2[nH]c(NCc3ccc(F)c(F)c3)nc2-c2ccc3[nH]ncc3c2)n1"}, {"compound_id": "LB-C1AE7279DD1B", "smiles": "Cc1cccc(-c2[nH]c(NCc3ccc(F)cc3F)nc2-c2ccc3[nH]ncc3c2)n1"}, {"compound_id": "LB-27573D454EE0", "smiles": "Cc1cccc(-c2[nH]c(NCc3cccc(F)c3F)nc2-c2ccc3[nH]ncc3c2)n1"}, {"compound_id": "LB-24D266F7D58B", "smiles": "Cc1cccc(-c2[nH]c(NCc3cccc(F)c3)nc2-c2ccc3[nH]ncc3c2)n1"}, {"compound_id": "LB-517D1EE0843A", "smiles": "Cc1cccc(-c2[nH]c(NCc3ccccc3F)nc2-c2ccc3[nH]ncc3c2)n1"}, {"compound_id": "LB-9782960565CB", "smiles": "COCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(=O)O)[C@@H]1C"}, {"compound_id": "LB-96F34BCCA155", "smiles": "COc1cc(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1"}, {"compound_id": "LB-1123FDEEF4B0", "smiles": "Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nnn[nH]3)ccc2N(CC(C)C)CC(C)C)cc1"}, {"compound_id": "LB-6269B57E78A6", "smiles": "Cc1cc(/C=C/C#N)cc(C)c1Cc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1cncnc1"}, {"compound_id": "LB-38001283385B", "smiles": "Cc1cc(/C=C/C#N)cc(C)c1Cc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1cncnc1"}, {"compound_id": "LB-0238F9A46681", "smiles": "FC(F)Oc1cc(-n2cc(Cn3ccnc3)nn2)ccc1Cl"}, {"compound_id": "LB-9DA1E15E5394", "smiles": "Fc1cccnc1OCc1cn(C2CCC(Cl)C(OC(F)F)C2)nn1"}, {"compound_id": "LB-E3F6A52AE457", "smiles": "N#Cc1c(C2CCCC2)c2ccc(NCc3ccc(F)cn3)cc2n(CC2CCCC2)c1=O"}, {"compound_id": "LB-2C79F7B95E44", "smiles": "CCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCOCC3)CC2)n1"}, {"compound_id": "LB-2B1EBB371D71", "smiles": "CCC(=O)N1CCc2nc(Nc3ccc(C#N)cc3)nc(Oc3c(C)cc(C#N)cc3C)c2C1"}, {"compound_id": "LB-F09CFBDE8B29", "smiles": "Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br"}, {"compound_id": "LB-D03D6C7442CE", "smiles": "Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(F)cc6)CC[C@]5(C)C4CC[C@]23C)cn1"}, {"compound_id": "LB-D6A3B321DB41", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3C[C@@H](C)N[C@@H](C)C3)CC4)nc2N1C1CCCC1"}, {"compound_id": "LB-CF9F1E5F5B93", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCN(S(C)(=O)=O)CC3)CC4)nc2N1C1CCCC1"}, {"compound_id": "LB-B00BC5FBCADD", "smiles": "C[C@]12CC[C@@H]3c4ccc(B(O)O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O"}, {"compound_id": "LB-4F175E0CF5E7", "smiles": "CCCCNc1nc(N)nc2cnn(Cc3ccc(CNC4CCC4)cc3OC)c12"}, {"compound_id": "LB-196617298822", "smiles": "CCCCNc1nc(N)nc2cnn(Cc3ccc(C4CCNCC4)cc3OC)c12"}, {"compound_id": "LB-2CB0C61F545A", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCNCC5)n4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": "LB-CEE8CF693748", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCCNCC5)n4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": "LB-5E1A789038B0", "smiles": "Cn1nc2cc1CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(CCN3CCOCC3)c3c(c(Cl)ccc13)-c1c(cnn1C)CSC2"}, {"compound_id": "LB-A64DA81DA831", "smiles": "CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O"}, {"compound_id": "LB-0259C571252F", "smiles": "CO[C@H]1CC[C@H](NC(=O)c2ccnc(-n3ccnc3)n2)CC1"}, {"compound_id": "LB-2F52A05941E2", "smiles": 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{"compound_id": "LB-52A33A9F976D", "smiles": "C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3cnccn23)cc1"}, {"compound_id": "LB-A2F9F666F2E3", "smiles": "C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3c(NC)nccn23)cc1"}, {"compound_id": "LB-4A2EB4D18761", "smiles": "C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnccn23)cc1"}, {"compound_id": "LB-25555DEF131F", "smiles": "C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cncc(C)n23)cc1"}, {"compound_id": "LB-F43F48F9760B", "smiles": "C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1"}, {"compound_id": "LB-ECB74EEB47F1", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1"}, {"compound_id": "LB-7FD9F71897AE", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(OC)c3)c(C(N)=O)c3cnc(C)cn23)cc1"}, {"compound_id": "LB-9DD829DDBCDE", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)cc1"}, {"compound_id": "LB-9354E10DEED6", 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