data/her2_test.json

{"board": "HER2", "n": 236, "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-991EB117D1B7", "smiles": "CC(C)(C)/C=C(\\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1"}, {"compound_id": "LB-82523648E98F", "smiles": "CN1CCN(C(C)(C)/C=C(\\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1"}, {"compound_id": "LB-EA6475A528A5", "smiles": "Cc1ccc(-c2c(CN3CCCCC3)nc3scc(C(=O)O)n23)cc1"}, {"compound_id": "LB-6EB1FF983EC4", "smiles": "CCC(=O)NNC(=O)c1csc2ncc(-c3ccc(C)cc3)n12"}, {"compound_id": "LB-7E515F6D0890", "smiles": "CC(=O)NNC(=O)c1csc2ncc(-c3ccc(Br)cc3)n12"}, {"compound_id": "LB-D9801DF892CA", "smiles": "Cc1ccc(-c2c(CN3CCOCC3)nc3scc(C(=O)NN)n23)cc1"}, {"compound_id": "LB-4BF12D2D03EC", "smiles": "COc1ccc(-c2c(CN3CCOCC3)nc3scc(C(=O)NN)n23)cc1"}, {"compound_id": "LB-3D3E6EB3CBCF", "smiles": "NNC(=O)c1csc2nc(CN3CCOCC3)c(-c3ccc(Br)cc3)n12"}, {"compound_id": "LB-30C79A01F776", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccccc3)co2)cc1"}, {"compound_id": "LB-8728D1B833AD", "smiles": "Fc1ccccc1NCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1"}, {"compound_id": "LB-E4A66B6F190A", "smiles": "Fc1cccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1"}, {"compound_id": "LB-B2EFA8C70172", "smiles": "Fc1ccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1"}, {"compound_id": "LB-C5CE65A4186F", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccccc3Cl)co2)cc1"}, {"compound_id": "LB-597660FDFCA5", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3cccc(Cl)c3)co2)cc1"}, {"compound_id": "LB-BF368DBE12DF", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccc(Cl)cc3)co2)cc1"}, {"compound_id": "LB-4CE705E02DAA", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccccc3Br)co2)cc1"}, {"compound_id": "LB-0DE6C9E21E1E", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3cccc(Br)c3)co2)cc1"}, {"compound_id": "LB-320419EDD5C7", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccc(Br)cc3)co2)cc1"}, {"compound_id": "LB-E5F6563BE9BC", "smiles": "Cc1ccccc1NCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1"}, {"compound_id": "LB-91901FF522EF", "smiles": "Cc1cccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1"}, {"compound_id": "LB-9792549188B5", "smiles": "Cc1ccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1"}, {"compound_id": "LB-F47B836CB230", "smiles": "COc1ccccc1NCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1"}, {"compound_id": "LB-03C39307957A", "smiles": "COc1ccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1"}, {"compound_id": "LB-748F4CEA233A", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccccc5)ccc43)co2)cc1"}, {"compound_id": "LB-BEB4E0B1E5D3", "smiles": "Fc1ccccc1-c1ccc2c(ccn2Cc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1"}, {"compound_id": "LB-DE7B09C6E02C", "smiles": "Fc1cccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)c1"}, {"compound_id": "LB-854C640F32C4", "smiles": "Fc1ccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)cc1"}, {"compound_id": "LB-4248C97E1C77", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccccc5Cl)ccc43)co2)cc1"}, {"compound_id": "LB-794C04F0478E", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5cccc(Cl)c5)ccc43)co2)cc1"}, {"compound_id": "LB-8B174037E18F", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccc(Cl)cc5)ccc43)co2)cc1"}, {"compound_id": "LB-CF67B7BC4FFF", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccccc5Br)ccc43)co2)cc1"}, {"compound_id": "LB-093C236B5FE3", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5cccc(Br)c5)ccc43)co2)cc1"}, {"compound_id": "LB-52300A04CD4B", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccc(Br)cc5)ccc43)co2)cc1"}, {"compound_id": "LB-056C70E3177C", "smiles": "Cc1ccccc1-c1ccc2c(ccn2Cc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1"}, {"compound_id": "LB-0D792FB12C31", "smiles": "Cc1cccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)c1"}, {"compound_id": "LB-0FB707D2A462", "smiles": "Cc1ccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)cc1"}, {"compound_id": "LB-B2681DF70BC8", "smiles": "COc1ccccc1-c1ccc2c(ccn2Cc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1"}, {"compound_id": "LB-0CC29BD141C2", "smiles": "COc1cccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)c1"}, {"compound_id": "LB-7153E7B5D026", "smiles": "COc1ccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)cc1"}, {"compound_id": "LB-86E76E5CADD1", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1"}, {"compound_id": "LB-281C39083C96", "smiles": "CC#CC(=O)N1CCC[C@H]1n1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)ncnc21"}, {"compound_id": "LB-C104B41CC03C", "smiles": "C=CC(=O)N1CCC([C@@H]2CCNC3C(C(N)=O)C(c4ccc(Oc5ccccc5)cc4)=NN32)CC1"}, {"compound_id": "LB-55C9260FD95E", "smiles": "CC(C)(C)c1cc(/C=C(\\C#N)C(N)=S)cc(C(C)(C)C)c1O"}, {"compound_id": "LB-0D8BA5721AF6", "smiles": "CCN(CC)CC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1"}, {"compound_id": "LB-CA6240189C20", "smiles": "CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1"}, {"compound_id": "LB-E91852AA5BD6", "smiles": "C=CC(=O)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1"}, {"compound_id": "LB-99AF48172580", "smiles": "O=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1"}, {"compound_id": "LB-95D311980035", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/[C@H]1CCCN1C"}, {"compound_id": "LB-CEA37483DBA1", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccn2ccnc2c1"}, {"compound_id": "LB-EC9263786D7E", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccn2ncnc2c1"}, {"compound_id": "LB-9F307BA1DD6D", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccc2nccn2c1"}, {"compound_id": "LB-139288253E71", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cnc2ccnn2c1"}, {"compound_id": "LB-5F2E5868691D", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nccn2cn1"}, {"compound_id": "LB-4C3E6B99F6CE", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccn2cnnc2c1"}, {"compound_id": "LB-08893D808F27", "smiles": "CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C\\[C@H]1CCCN1C"}, {"compound_id": "LB-6B1A9547197C", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cnn2cnnc2c1"}, {"compound_id": "LB-197FE2F747A4", "smiles": "CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C/[C@@H]1CCCN1C"}, {"compound_id": "LB-480A7711EB6C", "smiles": "CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C\\[C@@H]1CCCN1C"}, {"compound_id": "LB-76DB6DEC3EEF", "smiles": "C=C(F)C(=O)Nc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1OCC"}, {"compound_id": "LB-136E0288DED7", "smiles": "CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C/[C@H]1CCCN1C"}, {"compound_id": "LB-A1C370E5C205", "smiles": "CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C=C/[C@H]1CCCN1C"}, {"compound_id": "LB-82F739B77935", "smiles": "C=CC(=O)Nc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1OCC"}, {"compound_id": "LB-FE536974B182", "smiles": "Cc1cc(Nc2c(C#N)cnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1"}, {"compound_id": "LB-EEC8AF93C10F", "smiles": "Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1"}, {"compound_id": "LB-1287AF90B0AF", "smiles": "Cc1cc(Nc2c(C#N)cnc3ccc(NC(=O)/C=C/CN(C)C)cc23)ccc1Oc1cc2nncn2cn1"}, {"compound_id": "LB-C0E2AE6151C6", "smiles": "Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/CN(C)C)cc23)ccc1Oc1cc2nncn2cn1"}, {"compound_id": "LB-904E81FAE9A8", "smiles": "COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2c1"}, {"compound_id": "LB-ECD7DA46975C", "smiles": "CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.O=C(O)/C=C\\C(=O)O.O=C(O)/C=C\\C(=O)O"}, {"compound_id": "LB-EB915100251A", "smiles": "N#Cc1c(NC(=O)CNc2n[nH]c3ncccc23)sc2c1CCCC2"}, {"compound_id": "LB-1172D7AF291C", "smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1"}, {"compound_id": "LB-25C180905411", "smiles": "C=CC(=O)N1CCC[C@H](n2nc(C(=O)c3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1"}, {"compound_id": "LB-B46DC1073D3E", "smiles": "N=C1NC(=O)/C(=C2/CCNC(=O)c3[nH]c(Br)c(Br)c32)N1"}, {"compound_id": "LB-508EAE46566A", "smiles": "N=C1NC(=O)/C(=C2/CCNC(=O)c3[nH]cc(Br)c32)N1"}, {"compound_id": "LB-73224F7902EC", "smiles": "N=C1N=C(NCCS(=O)(=O)O)/C(=C/C(O)CNC(=O)c2cc(Br)c(Br)[nH]2)N1"}, {"compound_id": "LB-B8761F2560B7", "smiles": "N=C1N=C(NCCS(=O)(=O)O)/C(=C/C(O)CNC(=O)c2cc(Br)c[nH]2)N1"}, {"compound_id": "LB-446B7BB7F4ED", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O[C@H]2CCOC2)CC1"}, {"compound_id": "LB-E92CE5D3DFE3", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2O[C@H]2CCOC2)CC1"}, {"compound_id": "LB-468BDA00B925", "smiles": "C=CC(=O)N1CC[C@@H](N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)C1"}, {"compound_id": "LB-50598796DC52", "smiles": "CC[n+]1c(/C=C/c2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)s2)sc2ccccc21.[I-]"}, {"compound_id": "LB-D6F51A1E821F", "smiles": "CC[n+]1c(/C=C/c2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)sc2ccccc21.[I-]"}, {"compound_id": "LB-7BB0608039B4", "smiles": "COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1"}, {"compound_id": "LB-4E24244D33EE", "smiles": "C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(/C=C/c4ncc(C5CC5)o4)c3)n2)C1"}, {"compound_id": "LB-CFF28F032FF1", "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccn5ncnc5c4)cc3)c3c(N)ncnc32)C1"}, {"compound_id": "LB-2F2F945CE7B9", "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccn5ncnc5c4)c(C)c3)c3c(N)ncnc32)C1"}, {"compound_id": "LB-9D89BE4C2D51", "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(N)ncnc32)C1"}, {"compound_id": "LB-36786A76F5FF", "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5cn(C)nc5c4)c(C)c3)c3c(N)ncnc32)C1"}, {"compound_id": "LB-FA107227D769", "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccn(C)c(=O)c4)c(C)c3)c3c(N)ncnc32)C1"}, {"compound_id": "LB-CB9483E2AC85", "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3cncnc32)C1"}, {"compound_id": "LB-EC97F7B4A359", "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1"}, {"compound_id": "LB-494F7C8ED806", "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C4CC4)ncnc32)C1"}, {"compound_id": "LB-EA04D4852E99", "smiles": "C=C(F)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1"}, {"compound_id": "LB-6F3735A9E117", "smiles": "CC#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1"}, {"compound_id": "LB-1BCCF36B69D6", "smiles": "Cc1cc(-c2nn([C@@H]3CCCN(C(=O)[C@H](C)Cl)C3)c3ncnc(C)c23)ccc1Oc1ccc2c(c1)ncn2C"}, {"compound_id": "LB-8CBDB20FBDA0", "smiles": "Cc1cc(-c2nn([C@@H]3CCCN(C(=O)[C@@H](C)Cl)C3)c3ncnc(C)c23)ccc1Oc1ccc2c(c1)ncn2C"}, {"compound_id": "LB-016950C57DD6", "smiles": "C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1"}, {"compound_id": "LB-E53B3293E257", "smiles": 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"C=CC(=O)N1C[C@H](F)C[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1"}, {"compound_id": "LB-36AB0920DE77", "smiles": "C=CC(=O)N1C[C@H]2C[C@@H](n3nc(-c4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c4c(C)ncnc43)[C@@H]1C2"}, {"compound_id": "LB-7060ACDA3F37", "smiles": "C=CC(=O)N1[C@@H]2CC[C@H]1C[C@@H](n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc31)C2"}, {"compound_id": "LB-6106459C45D2", "smiles": "C=CC(=O)N1[C@@H]2CC[C@H]1C[C@H](n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc31)C2"}, {"compound_id": "LB-C01AC0A89BD9", "smiles": "C=CC(=O)N1[C@@H]2CC[C@H]1C[C@@H](n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(Cl)c3)c3c(C)ncnc31)C2"}, {"compound_id": "LB-0820F5F8A308", "smiles": "C=CC(=O)N1[C@@H]2CC[C@H]1C[C@@H](n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3F)c3c(C)ncnc31)C2"}, {"compound_id": "LB-552D917FF564", "smiles": "C=CC(=O)N1[C@@H]2CC[C@H]1C[C@@H](n1nc(-c3cc(C)c(Oc4ccc5c(c4)ncn5C)c(F)c3)c3c(C)ncnc31)C2"}, {"compound_id": "LB-6B16D2CE9829", "smiles": 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{"compound_id": "LB-4C6882A4A2C1", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccccc4)ncnc3cc2OC)C1"}, {"compound_id": "LB-5AF94B7E3332", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(OC(F)(F)F)c(Cl)c4)ncnc3cc2OC)C1"}, {"compound_id": "LB-F621DC40F7C3", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)ncnc3cc2OC)C1"}, {"compound_id": "LB-22699FD3CC2F", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccccc4)ncnc3cc2OC)C1"}, {"compound_id": "LB-A7CB38FCCF59", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4cccc5cnn(C)c45)ncnc3cc2OC)C1"}, {"compound_id": "LB-EACAA7C63257", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)c(CO)c4)ncnc3cc2OC)C1"}, {"compound_id": "LB-8292076E09C0", "smiles": "C=CC(=O)N1CC(Oc2ccc3ncnc(Nc4ccc(Br)c(Cl)c4)c3n2)C1"}, {"compound_id": "LB-5293FD9CFC38", "smiles": "CCOC(=O)C1=C(C(F)(F)F)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(S(=O)(=O)c2ccccc2)cc1"}, {"compound_id": "LB-FA683B4C4DE7", "smiles": "Cc1ccc(S(=O)(=O)c2ccc(C3C(C(=O)c4ccccc4)=C(N)NC4=C3C(=O)CC(C)(C)C4)cc2)cc1"}, {"compound_id": "LB-255C552BFEAD", "smiles": 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"C=CC(=O)N1CCCC(n2nc(Nc3ccc(OC(=O)N(C)C)c4cccnc34)c3c(N)ncnc32)C1"}, {"compound_id": "LB-620836F6F4A0", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(OC(=O)N(C)C)cc3CC)c3c(N)ncnc32)C1"}, {"compound_id": "LB-922A4FFA535A", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(OC(=O)N(C)C)c4ccccc34)c3c(N)ncnc32)C1"}, {"compound_id": "LB-326A2E9B5036", "smiles": "CN(C)C/C=C\\C(=O)N1CCCC(n2nc(Nc3ccc(OC(=O)N(C)C)c4ccccc34)c3c(N)ncnc32)C1"}, {"compound_id": "LB-9FD25533E1DD", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(N(C)c4ccccc4)cc3C)c3c(N)ncnc32)C1"}, {"compound_id": "LB-097593599800", "smiles": "C=CC(=O)N1C(n2nc(Nc3ccc(CC(=O)N(C)C)cc3Cl)c3c(N)ncnc32)CC[C@H]1C"}, {"compound_id": "LB-4CB460A7D260", "smiles": "C=CC(=O)N1C(n2nc(Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)CC[C@H]1C"}, {"compound_id": "LB-95A1053BB8FD", "smiles": "Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2ncnn2cn1"}, {"compound_id": "LB-F676FF2D706C", "smiles": "CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/[C@H]1CCCN1C"}, {"compound_id": "LB-2237CCAAF24C", "smiles": "CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C(F)=C/[C@H]1CCCN1C"}, {"compound_id": "LB-0921B16258F2", "smiles": "O=C(Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)c1ccc(CNCCO)cc1"}, {"compound_id": "LB-6B3446AC3D1F", "smiles": "C=CC(=O)N1CCN(C(=O)Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)[C@H](C)C1"}, {"compound_id": "LB-7B47D92D26C2", "smiles": "C=CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC"}, {"compound_id": "LB-8E1EE28E3D0A", "smiles": "COCCOc1cc2ncnc(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)c2cc1OCCOC"}, {"compound_id": "LB-08C5A7280239", "smiles": "COc1cc2ncnc(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)c2cc1OC"}, {"compound_id": "LB-5FAF313B9AFA", "smiles": "COc1ccc2c(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)ncnc2c1"}, {"compound_id": "LB-5A5BED750791", "smiles": "COCCOc1ccc2ncnc(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)c2c1"}, {"compound_id": "LB-600823CD525E", "smiles": "Cc1ccc2cccc(Oc3ccc(Nc4ncnc5ccc(NC(=O)C6CCCC6)cc45)cc3C)c2n1"}, {"compound_id": "LB-45FE6ED6FC4A", "smiles": "Cc1ccc2cccc(Oc3ccc(Nc4ncnc5ccc(NC6CCCC6)cc45)cc3C)c2n1"}, {"compound_id": "LB-C0BFB79DC1AF", "smiles": "COc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1OCCCCn1ccnc1[N+](=O)[O-]"}, {"compound_id": "LB-244A694CA247", "smiles": "COc1cc2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2cc1OCCCN1CCN(CCCCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1"}, {"compound_id": "LB-CAEF4468CD6A", "smiles": "C=CC(=O)NC1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)CC1"}, {"compound_id": "LB-2EA5CEC1AAA3", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/CN(C)C"}, {"compound_id": "LB-BB0661363A13", "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(C)n4)cc3)c3c(N)ncnc32)C1"}, {"compound_id": "LB-21D0074B4FEF", "smiles": "COc1ccc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2c1O[C@@H]1CCN(C)CC1(F)F"}, {"compound_id": "LB-2C15367CCEAE", "smiles": "C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccccc5)c(C)c4)c3n2)CC1"}, {"compound_id": "LB-5FAB47B5BEE3", "smiles": "C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)CC1"}, {"compound_id": "LB-BA1958237F1B", "smiles": "C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)CC1"}, {"compound_id": "LB-7C21A041B65F", "smiles": "CN1CCC[C@H]1/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1"}, {"compound_id": "LB-908B6C98BEA0", "smiles": "Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4)c23)ccc1Oc1ccn2ncnc2c1"}, {"compound_id": "LB-9D3DE08A328C", "smiles": "Cc1cc(Nc2ncnc3cccc(O[C@H]4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1"}, {"compound_id": "LB-F6161ED74A04", "smiles": "Cc1ccc2nc(NC(=O)CSc3nc(O)c(C#N)c(-c4coc5ccccc5c4=O)n3)sc2c1"}, {"compound_id": "LB-A55DE5082AA8", "smiles": "COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-6C638ECBD483", "smiles": "C=CS(=O)(=O)N1CCC[C@@H](Nc2nc(N)nc(Nc3cccc(Oc4ccccc4)c3)n2)C1"}]}