data/braf_test.json

{"board": "BRAF", "n": 183, "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-3360F2C53802", "smiles": "Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2"}, {"compound_id": "LB-210284127737", "smiles": "Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2"}, {"compound_id": "LB-BA3412E27295", "smiles": "CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F"}, {"compound_id": "LB-06F7EC055468", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc23)c1F"}, {"compound_id": "LB-657389152610", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCCOCCOCCOCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc23)c1F"}, {"compound_id": "LB-21E8C37D149F", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCCCCCCOCCCCCOCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc23)c1F"}, {"compound_id": "LB-6509940A5A67", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCOCCCCOCCCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)cc4)cc23)c1F"}, {"compound_id": "LB-3DA5E44D3390", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCCOCCOCCOCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)cc4)cc23)c1F"}, {"compound_id": "LB-5126896C65FF", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCOCCOCCOCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)cc4)cc23)c1F"}, {"compound_id": "LB-67D5D489D1FE", "smiles": "CC1COCCN1c1nc(-c2c[nH]c3ccccc23)nc2c1CN(S(=O)(=O)C(C)C)C2"}, {"compound_id": "LB-949DB152837A", "smiles": "Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)NC2=O"}, {"compound_id": "LB-2BA8E2701FFD", "smiles": "Nc1nccc(-c2sc(C3CCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-2EA07CE09A44", "smiles": "Nc1nccc(-c2sc(C3CCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-B5C082ABA7E6", "smiles": "Nc1nccc(-c2sc(C3CCCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-7681CD64CC48", "smiles": "Nc1nccc(-c2sc(C3CNCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-25241716FE9C", "smiles": "CC(C)(C)c1nc(-c2cc(Cl)cc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(N)n2)s1"}, {"compound_id": "LB-B46E9A5FBE76", "smiles": "Nc1nccc(-c2sc(C3COCCN3)nc2-c2cc(Cl)cc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-06453D7FB873", "smiles": "Nc1nccc(-c2sc(C3CCN(C4CC4)CC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-29BF66287B25", "smiles": "Nc1nccc(-c2sc(C3CCCNC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-44B5160F136C", "smiles": "Nc1nccc(-c2sc(C3COCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-B2151F2425FE", "smiles": "NCCCc1nc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(N)n2)s1"}, {"compound_id": "LB-12AD5F8B1E01", "smiles": "CC(=O)Nc1nccc(-c2sc(CCCN)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-43EA07B454D5", "smiles": "CCN(C)S(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(N)n2)c1"}, {"compound_id": "LB-93EC1A749329", "smiles": "C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3ccnn3C)cc12"}, {"compound_id": "LB-578E7E027021", "smiles": "OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1"}, {"compound_id": "LB-6BCD439F263B", "smiles": "C=CC(=O)N1CCC(Oc2n[nH]c3ncc(-c4cn(-c5c(F)ccc(NS(=O)(=O)c6ccccc6)c5F)nn4)cc23)C1"}, {"compound_id": "LB-76E1FF2A2A2C", "smiles": "O=C(Nc1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-AE6290A02676", "smiles": "COc1ccc(NC(=O)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1"}, {"compound_id": "LB-6E8CABF185E8", "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-7EE1874D2F91", "smiles": "O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-BD48C00C3003", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccccc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-B5E391571CB4", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccc(OC)cc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-FAC61AB12483", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-1B243C9EC840", "smiles": "S=C(Nc1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-C173EFCB4685", "smiles": "COc1cccc(NC(=S)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)c1"}, {"compound_id": "LB-C3A32DD14192", "smiles": "COc1ccc(NC(=S)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1"}, {"compound_id": "LB-63315CFD8624", "smiles": "S=C(Nc1cccc(Cl)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-51A302FF1201", "smiles": "S=C(Nc1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-ECCFC88C30B0", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccccc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-7BCB515DF4B7", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccc(OC)cc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-38BBB4F82D8B", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-B797CA7CA56D", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-B7D18865DF99", "smiles": "O=C(c1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-7477874EEBFC", "smiles": "COc1ccc(C(=O)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1"}, {"compound_id": "LB-2E54EDAEC730", "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-BA9A219C73F6", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=O)c4ccccc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-85E615969705", "smiles": "CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F"}, {"compound_id": "LB-59564E7505A7", "smiles": "CC(C)(C#N)c1cccc(C(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncc(Cl)cc34)c2F)c1"}, {"compound_id": "LB-FD7AECDF4707", "smiles": "CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1"}, {"compound_id": "LB-C84EBCBEEE7E", "smiles": "O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)NNC(=O)Nc1cccc(C(F)(F)F)c1"}, {"compound_id": "LB-54A999867776", "smiles": "O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)NNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1"}, {"compound_id": "LB-74B9A0D687ED", "smiles": "O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1"}, {"compound_id": "LB-58E1EC776E76", "smiles": "NC(=O)CCn1cc(-c2ccc3ncnc(Nc4cc(O)c(F)cc4F)c3c2)nn1"}, {"compound_id": "LB-C61437215D7D", "smiles": "Cc1ccc(-c2ccnc(-c3ccnc4[nH]ccc34)n2)c(C)n1"}, {"compound_id": "LB-3406AE40F138", "smiles": "Cc1ccc(NC(=O)N2CCO[C@H](C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1"}, {"compound_id": "LB-02F6F6427E71", "smiles": "Cc1ccc(NC(=O)N2CCO[C@@H](C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1"}, {"compound_id": "LB-358A69095A5A", "smiles": "Cc1ccc(NC(=O)N2CC[C@@H](C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1"}, {"compound_id": "LB-DD645A2EA1BA", "smiles": "Cc1ccc(NC(=O)N2CC[C@H](C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1"}, {"compound_id": "LB-8D430F9888FE", "smiles": "Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1"}, {"compound_id": "LB-52F58D3B4372", "smiles": "Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(OC[C@@H](C)O)nc(N2CCOCC2)c1"}, {"compound_id": "LB-D3259B0EB598", "smiles": "Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(OCC(C)(C)O)nc(N2CCOCC2)c1"}, {"compound_id": "LB-F13E2C29B2BC", "smiles": "Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(O[C@@H](C)CO)nc(N2CCOCC2)c1"}, {"compound_id": "LB-E712F8621F44", "smiles": "Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(O[C@H](C)CO)nc(N2CCOCC2)c1"}, {"compound_id": "LB-FC5022CC1D90", "smiles": "Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N[C@H](C)CO)nc(N2CCOCC2)c1"}, {"compound_id": "LB-136F3651EC45", "smiles": "C/C(=N\\O)c1ccc(NC(=O)c2cc(-c3ccc(S(C)(=O)=O)cc3)nc3ccccc23)cc1"}, {"compound_id": "LB-3F7EA9E05132", "smiles": "C=CCn1c(SCC(=O)Nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)nnc1-c1cc(-c2ccccc2)nc2ccccc12"}, {"compound_id": "LB-737751669FF5", "smiles": "O=C(Nc1cc(-c2ccc(Br)cc2)[nH]n1)c1ccnc(F)c1"}, {"compound_id": "LB-39DC8F666F0C", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C)c(=O)c3c2)c1F"}, {"compound_id": "LB-D86B8B90E07E", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Sc2ccc3ncn(C)c(=O)c3c2)c1F"}, {"compound_id": "LB-268539A0F0F7", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-A5C14FC96AA6", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2F)c1Cl"}, {"compound_id": "LB-56F3D5667F6A", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2Cl)c1Cl"}, {"compound_id": "LB-8D4A2B749387", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2OC)c1Cl"}, {"compound_id": "LB-E391A31E6D43", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(CC)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-3F0E2897350A", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C(C)C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-D1FEACB82839", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(CC4CC4)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-1DD41D480308", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C4CC4)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-E00DA73EE23B", "smiles": "Cc1c(Nc2c(F)ccc(NS(=O)(=O)CCCF)c2Cl)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-0942AD30C266", "smiles": "CCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-A2F4C1E19C34", "smiles": "Cc1c(Nc2c(F)ccc(NS(=O)(=O)CC(C)C)c2Cl)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-7BA8CBB9E7AB", "smiles": "Cc1c(Nc2c(F)ccc(NS(=O)(=O)CC3CC3)c2Cl)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-8744028850CA", "smiles": "CCC(C)S(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-03FAEC17E3C1", "smiles": "Cc1c(Nc2c(F)ccc(NS(=O)(=O)C3CC3)c2Cl)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-81C6B9FF09BD", "smiles": "Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)cn1"}, {"compound_id": "LB-9D0BEE962F21", "smiles": "C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1"}, {"compound_id": "LB-FA97A4A0F8FF", "smiles": "CC(C)C(=O)Nc1ccc(-c2nc(-c3cccc(O)c3)c(-c3ccnc(Br)c3)[nH]2)cc1"}, {"compound_id": "LB-682232B6E43B", "smiles": "CCCS(=O)(=O)Nc1cc(F)c(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-3BB100B96DB6", "smiles": "CNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1"}, {"compound_id": "LB-41E53D9C24D7", "smiles": "CCNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1"}, {"compound_id": "LB-856DB58D2E8E", "smiles": "CNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1F"}, {"compound_id": "LB-7773957B16AD", "smiles": 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