data/cyp3a4_test.json

{"board": "CYP3A4", "n": 600, "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-2BB5A59F407E", "smiles": "Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2"}, {"compound_id": "LB-A5407533C3C8", "smiles": "COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5cc(-n6ccnc6)ccc5C4)cc3)n2)cc1OC"}, {"compound_id": "LB-FEEC4EE6DBC8", "smiles": "COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5ccc(-n6ccnc6)cc5C4)cc3)n2)cc1OC"}, {"compound_id": "LB-B4E9154B0D81", "smiles": "COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCn5cncc5C4)cc3)n2)cc1OC"}, {"compound_id": "LB-AA504B5C2D90", "smiles": "COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1OC"}, {"compound_id": "LB-E7C13A9154DE", "smiles": "COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5ccncc5C4)cc3)n2)cc1OC"}, {"compound_id": "LB-A4F4766F27CA", "smiles": "COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5cc(-n6ccnc6)ccc5o4)n3)cc1)CC2"}, {"compound_id": "LB-41D4C588C79F", "smiles": "COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccc(-n5ccnc5)cc4)n3)cc1)CC2"}, {"compound_id": "LB-7CCD7D433C1F", "smiles": "COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(Oc5cccnc5)ccc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2"}, {"compound_id": "LB-175FA2172592", "smiles": "COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OCCc5cccnc5)ccc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2"}, {"compound_id": "LB-33C78C44B348", "smiles": "COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1OCc1ccccc1"}, {"compound_id": "LB-77595678F6C8", "smiles": "COc1cc(NC(=O)c2cnc3ccccc3c2)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1OCc1ccccc1"}, {"compound_id": "LB-B18F90B6762F", "smiles": "COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCn5cncc5C4)cc3)n2)cc1OCc1ccccc1"}, {"compound_id": "LB-CEE86F912DA3", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2c(C#N)cnc2C(N)=N1"}, {"compound_id": "LB-3D2A31D3C9AA", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)Cn2c(C#N)cnc2C(N)=N1"}, {"compound_id": "LB-984942F69EBF", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)Cn2c(C#N)cnc2C(N)=N1"}, {"compound_id": "LB-5D86EE4FE00B", "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)Cn4c(C#N)cnc4C(N)=N3)c2)cn1"}, {"compound_id": "LB-46D67C9F05D3", "smiles": "CCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12"}, {"compound_id": "LB-72BCAE3C3F9B", "smiles": "CCc1c[nH]c2ncc(-c3cccc(C(=O)N(C)C)c3)cc12"}, {"compound_id": "LB-013AD937F45F", "smiles": "CCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)n3)cc12"}, {"compound_id": "LB-DEE02E15B778", "smiles": "CCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3F)cc12"}, {"compound_id": "LB-3210FBD94769", "smiles": "CCc1c(Cl)[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12"}, {"compound_id": "LB-D47C14007471", "smiles": "CN(C)C(=O)c1cc(-c2cnc3c(c2)C2(CCCC2)CN3)ccc1N"}, {"compound_id": "LB-0CB5207681E0", "smiles": "Cc1c(-c2ccc(N)c(C(=O)N(C)C)c2F)cnc2c1C1(CC1)CN2"}, {"compound_id": "LB-967D6B0C46B7", "smiles": "CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)C2(CCCC2)CN3)c1F"}, {"compound_id": "LB-5AF4822D4956", "smiles": "Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1"}, {"compound_id": "LB-58465A58BB5B", "smiles": "O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1"}, {"compound_id": "LB-6C08109B1849", "smiles": "Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1"}, {"compound_id": "LB-8AD2ECA4BAA7", "smiles": "Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)n2)cn1"}, {"compound_id": "LB-9380DB218786", "smiles": "Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1"}, {"compound_id": "LB-82A0FF379890", "smiles": "Fc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1"}, {"compound_id": "LB-0EC4F4B135E2", "smiles": "Clc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1"}, {"compound_id": "LB-05E3EB3AA919", "smiles": "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O"}, {"compound_id": "LB-C054E6F87F3B", "smiles": "C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O"}, {"compound_id": "LB-4132C4807742", "smiles": "CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCC4)cn3)cc(OC(C)C)c2)n1)OCC"}, {"compound_id": "LB-6212E1A7C110", "smiles": "Cc1c(C)c2ccc(OCC3CCN(CCCC(F)F)CC3)cc2oc1=O"}, {"compound_id": "LB-7A575E3A0FAB", "smiles": "Cc1c(C)c2ccc(OCc3cccc(CN(C)CCCC(F)F)c3)cc2oc1=O"}, {"compound_id": "LB-FFC4F632EF62", "smiles": "CN(CCCC(F)F)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1"}, {"compound_id": "LB-13371DE65BAB", "smiles": "CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1cccc(F)c1"}, {"compound_id": "LB-2CE3100D66F9", "smiles": "CN(Cc1ccccc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1"}, {"compound_id": "LB-7A38D7358261", "smiles": "Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1C1CCN(CC#N)CC1"}, {"compound_id": "LB-C177A7E827E7", "smiles": "CC1(n2cnc3cnc4cc(F)c(-c5ccc(Oc6ncccn6)cc5Cl)cc4c32)CCN(CC#N)CC1"}, {"compound_id": "LB-41C1C4DBDE7B", "smiles": "Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1[C@H]1CC[C@@](N)(CC#N)CC1"}, {"compound_id": "LB-929E6BE758FB", "smiles": "Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1[C@H]1CC[C@](N)(CC#N)CC1"}, {"compound_id": "LB-3657CBB1AD54", "smiles": "N#CC[C@]1(N)CC[C@@H](n2cnc3cnc4cc(F)c(-c5ccc(Oc6ncccn6)cc5Cl)cc4c32)CC1"}, {"compound_id": "LB-C7C954FAACEA", "smiles": "Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1C1CCN(C(=O)CO)CC1"}, {"compound_id": "LB-20608CC9FBF7", "smiles": "Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1[C@H]1CCN(C(=O)CO)C[C@@H]1F"}, {"compound_id": "LB-2E6EEC1A93B1", "smiles": "COCC(=O)N1CC[C@H](n2c(C)nc3cnc4cc(F)c(-c5ccc(Oc6ncccn6)cc5Cl)cc4c32)[C@@H](F)C1"}, {"compound_id": "LB-8F7362C617FE", "smiles": "Cc1ccnc(Oc2ccc(-c3cc4c(cc3F)ncc3nc(C)n([C@H]5CCN(C(=O)CO)C[C@@H]5F)c34)c(Cl)c2)n1"}, {"compound_id": "LB-B93F7B3AAD3C", "smiles": "CC(C)C[C@H](N)COc1ccc(-c2ccncc2)cc1"}, {"compound_id": "LB-A0BA69FC9515", "smiles": "Cc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C#N)c2)ccn1"}, {"compound_id": "LB-8B244F687A12", "smiles": "COc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C#N)c2)ccn1"}, {"compound_id": "LB-8EBD068B77E8", "smiles": "CC(C)C[C@H](N)COc1ccc(-c2ccnc(C(F)(F)F)c2)cc1C#N"}, {"compound_id": "LB-98498C35DCF7", "smiles": "CC(C)C[C@](C)(N)COc1ccc(-c2ccncc2)cc1C(F)(F)F"}, {"compound_id": "LB-1542CD3D5A01", "smiles": "CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)(F)F"}, {"compound_id": "LB-7119BB3CE479", "smiles": "CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)F"}, {"compound_id": "LB-5508112966F2", "smiles": "c1ccc2oc(-c3csc(C4CCN(Cc5nc6cnccc6[nH]5)CC4)n3)cc2c1"}, {"compound_id": "LB-2EA8B5C4FBE8", "smiles": "Cc1nccc(-c2cc3[nH]nc(N[C@H]4CCNC[C@@H]4F)c3cc2C2CC2)c1F"}, {"compound_id": "LB-848E452B6868", "smiles": "CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N4CC5CCC4CO5)cc32)OC1"}, {"compound_id": "LB-555708F93C46", "smiles": "Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2"}, {"compound_id": "LB-5FEF715B1C8F", "smiles": "CNC(=O)c1cc(F)c(F)c(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1"}, {"compound_id": "LB-7483B896ED0F", "smiles": "CNC(=O)c1cncc(-c2cnn3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nc23)c1"}, {"compound_id": "LB-E0B317D932F9", "smiles": "CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1"}, {"compound_id": "LB-051C16467F5E", "smiles": "CCc1ccc(CC(=O)NCC2COc3ccccc3O2)cc1"}, {"compound_id": "LB-211938F1E26B", "smiles": "COc1cc(-c2ccc(Cl)c(C)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21"}, {"compound_id": "LB-42EBF0D49C09", "smiles": "CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cccc(C(F)(F)F)c2)cc1OC"}, {"compound_id": "LB-4D1DBD990548", "smiles": "CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2ccc(F)c(C(F)(F)F)c2)cc1OC"}, {"compound_id": "LB-75747F6BCD80", "smiles": "CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cc(OC)cc(C(F)(F)F)c2)cc1OC"}, {"compound_id": "LB-B179E44B8081", "smiles": "CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cccc(OCC(F)(F)F)c2)cc1OC"}, {"compound_id": "LB-3B853A769753", "smiles": "CNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(Cl)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC"}, {"compound_id": "LB-05993BCD310D", "smiles": "CNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(F)c(-c2cccc(C(F)(F)F)c2)cc1OC"}, {"compound_id": "LB-F2E0CC473205", "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-F1AD921A982A", "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-36404E8E045A", "smiles": "N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(Oc5ccc(C#N)cc5)CC4)cn3)CC2)cc1"}, {"compound_id": "LB-1850EE6BEA66", "smiles": "N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(F)c5ccc(F)cc5)CC4)cn3)CC2)cc1"}, {"compound_id": "LB-A0FCF4520709", "smiles": "COc1ccc(CC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1"}, {"compound_id": "LB-BB0B8416AF49", "smiles": "COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)ccc(OC)c1F"}, {"compound_id": "LB-EA123ACAB384", "smiles": "O/N=C/Nc1ccc(N2CCOCC2)c(Cl)c1"}, {"compound_id": "LB-B035B16F4DAB", "smiles": "O=C(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1cccc(C(F)(F)F)c1"}, {"compound_id": "LB-87A948B8947D", "smiles": "O=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1ccc(F)cc1"}, {"compound_id": "LB-CFF35F8EAB97", "smiles": "Cc1cccc(-c2cc(C#N)cc(Oc3c(C(F)(F)F)ccn(Cc4n[nH]c(=O)n4C)c3=O)c2)c1"}, {"compound_id": "LB-A77A45FCADC7", "smiles": "CCC#CCOc1ccc2cc(C(c3ccc(F)cc3)n3cncn3)oc2c1"}, {"compound_id": "LB-0FB7CD93785F", "smiles": "COc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(Cl)cc32)cc1N1CCNCC1"}, {"compound_id": "LB-C20CB54E130E", "smiles": "Cc1cccc2sc(NC(=O)CCN3CCN(c4ccncc4)CC3)nc12"}, {"compound_id": "LB-BD5C2CFCB1B2", "smiles": "COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C(F)(F)F)c1"}, {"compound_id": "LB-2A1B45D278CA", "smiles": "COc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1C(F)(F)F"}, 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{"compound_id": "LB-A0B7878218A0", "smiles": "Cc1nc2ccc(CN3CCCN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1"}, {"compound_id": "LB-98386A29C2DE", "smiles": "Cc1nc2ccc(CN3C[C@@H](C)CN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1"}, {"compound_id": "LB-E9E5013F9AC7", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCC(O)CC5)s4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": "LB-A81AD5BD28E8", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C)CC5)s4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": "LB-C292DA58755B", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C(C)=O)CC5)s4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": "LB-33C213B687AE", "smiles": "Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ccc2nc1N"}, {"compound_id": "LB-BCA241BECAB1", "smiles": "Nc1nc2cnc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)cc2c2c1COC2"}, {"compound_id": "LB-F065AFD56788", "smiles": "COc1cc(CC(=O)N2CCC(NC(=O)NCc3ccc(OC(F)(F)F)cc3)CC2)cc(OC)c1"}, {"compound_id": "LB-8D833CD70750", "smiles": 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