data/herg_test.json

{"board": "hERG", "n": 1338, "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-5E271DDD2F60", "smiles": "CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCCC3)c12"}, {"compound_id": "LB-2CDC2E3FFA28", "smiles": "CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCC3)c12"}, {"compound_id": "LB-834400A6B110", "smiles": "CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CC4(CCO4)C3)c12"}, {"compound_id": "LB-019B50A87ACD", "smiles": "CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC4(CCO4)C3)c12"}, {"compound_id": "LB-D8EBC2E82816", "smiles": "CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CC4(CCOC4)C3)c12"}, {"compound_id": "LB-DFD56E8B00D5", "smiles": "CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC(F)CC3)c12"}, {"compound_id": "LB-1E4B67F7AC89", "smiles": "CN(C)C(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12"}, {"compound_id": "LB-1F6D5976F2A8", "smiles": "O=C(c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12)N1CCC1"}, {"compound_id": "LB-75E0AD34AB03", "smiles": 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{"compound_id": "LB-5FA12C661071", "smiles": "O=C(c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCCC3)c12)N1CC(F)C1"}, {"compound_id": "LB-67088086A0E0", "smiles": "CC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCC3)c12"}, {"compound_id": "LB-CA28D49D0B17", "smiles": "CC(=O)c1c(-c2cc(C)c(O)cn2)oc2ccc(O)c(CN3CCC3)c12"}, {"compound_id": "LB-C8B8E06B6BA5", "smiles": "CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC3)c12"}, {"compound_id": "LB-4563BD634921", "smiles": "CNCCNC(=O)c1cc2c([nH]c3c(C)cccc32)c(-c2ccc(Cl)c(Cl)c2)n1.Cl"}, {"compound_id": "LB-CD3D64AC06CB", "smiles": "O=C(NCCN1CCCCC1)c1cccn2c(=O)c3ccc4ccccc4c3nc12"}, {"compound_id": "LB-C70AF6507680", "smiles": "CCN(CC)CCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12"}, {"compound_id": "LB-FAABBA760632", "smiles": "CN(C)CCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12"}, {"compound_id": "LB-D5AD1A520901", "smiles": "O=C(NCCN1CCCC1)c1cccn2c(=O)c3ccc4ccccc4c3nc12"}, {"compound_id": "LB-A613A92158C6", "smiles": "O=C(NCCN1CC[C@@H](F)C1)c1cccn2c(=O)c3ccc4ccccc4c3nc12"}, {"compound_id": "LB-DEB6FADC59C4", "smiles": "CN(C)CCCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12"}, {"compound_id": "LB-2968FD9A8B9C", "smiles": "O=C(NCCCN1CCCC1)c1cccn2c(=O)c3ccc4ccccc4c3nc12"}, {"compound_id": "LB-9861E712AAF4", "smiles": "O=C(NC1CNC1)c1cccn2c(=O)c3ccc4ccccc4c3nc12"}, {"compound_id": "LB-416C7A989B50", "smiles": "CN1CCC(NC(=O)c2cccn3c(=O)c4ccc5ccccc5c4nc23)CC1"}, {"compound_id": "LB-CB20E98994B8", "smiles": "Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2"}, {"compound_id": "LB-7651809FBCC3", "smiles": "Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2"}, {"compound_id": "LB-979C69C366FD", "smiles": 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