data/alk_test.json

{"board": "ALK", "n": 153, "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-D5D41C58EBF0", "smiles": "CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1"}, {"compound_id": "LB-A84CB315AD56", "smiles": "Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O"}, {"compound_id": "LB-D364874D0CB2", "smiles": "CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN(C)C)n[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-3755F5994067", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN(C)C)n[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-59C012E66339", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCCC4)n[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-F6B4A1CDE4E2", "smiles": "CCN(CC)CC(=O)Nc1n[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)ccc12"}, {"compound_id": "LB-6D77F2532421", "smiles": "CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCCC4)n[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-0BA1FC628987", "smiles": "Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2Cl)n[nH]1"}, {"compound_id": "LB-74EE6AC68C09", "smiles": "CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21"}, {"compound_id": "LB-11E6B81625AD", "smiles": "Cc1cc(-c2cccnc2)n[nH]1"}, {"compound_id": "LB-704E77C69CF9", "smiles": "Cc1cc(-c2cc(C(F)(F)F)ccc2O[C@H]2C[C@@]2(CN)c2ccc(F)cc2F)n[nH]1"}, {"compound_id": "LB-8AD72EEFF53A", "smiles": "COC(=O)c1c(C)[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc12"}, {"compound_id": "LB-246C0DFDCA07", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)OC)c(C)[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-A87E95848008", "smiles": "Cc1[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2c1C(=O)N1CCC(C)CC1"}, {"compound_id": "LB-49FBBDC6559F", "smiles": "Cc1[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2c1C(=O)N1CCOCC1"}, {"compound_id": "LB-95DB6B1535F4", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(C)CC4)c(C)[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-14BCC2C91DC4", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(O)CC4)c(C)[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-5F754B4395EA", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N(C)C)c(C)[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-A51C7AD32755", "smiles": "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1"}, {"compound_id": "LB-5CC879BE8E97", "smiles": "COc1ccc(-c2ccc3[nH]c4nccc(/C=C/c5ccccc5)c4c3c2)cc1"}, {"compound_id": "LB-42B7514043E6", "smiles": "C[N+]1(C)CCN(c2ccc(-c3ccc4[nH]c5nccc(C#Cc6ccccc6C(F)(F)F)c5c4c3)cc2)CC1"}, {"compound_id": "LB-D7B506881E86", "smiles": "CN1CCN(c2ccc(-c3ccc4[nH]c5nccc(Nc6cccc([N+](=O)[O-])c6)c5c4c3)cc2)CC1"}, {"compound_id": "LB-A41AE3106AB7", "smiles": "CC(C)S(=O)(=O)c1ccccc1Nc1ccnc2[nH]c3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3c12"}, {"compound_id": "LB-789F9D4A3C87", "smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6)c5c4c3)cc2)CC1"}, {"compound_id": "LB-98EC3AC26760", "smiles": "C#CCN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6)c5c4c3)cc2)CC1"}, {"compound_id": "LB-378DE3EF006E", "smiles": "C[N+]1(CC(=O)O)CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6)c5c4c3)cc2)CC1"}, {"compound_id": "LB-489BFA2F5CE8", "smiles": "C(=C/c1ccnc2[nH]c3ccccc3c12)\\c1ccccc1"}, {"compound_id": "LB-9F3E92B6F394", "smiles": "CN1CCN(C(=O)c2ccc(-c3ccc4[nH]c5nccc(/C=C/c6ccccc6)c5c4c3)cc2)CC1"}, {"compound_id": "LB-D5E4C56E4CDB", "smiles": "COc1cc(CN2CCN(c3ccc(-c4ccc5[nH]c6nccc(-c7ccc(Cc8ccccc8)cc7)c6c5c4)cc3)CC2)cc(OC)c1OC"}, {"compound_id": "LB-BABE34CB47BB", "smiles": "C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1OCC(C)(C)NC4=O"}, {"compound_id": "LB-D3FB02237A90", "smiles": "C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1O[C@@H](C)CNC4=O"}, {"compound_id": "LB-003E375DCE98", "smiles": "COc1cc(N2CCC3(CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-A82CF6C5D419", "smiles": "COc1cc(N2CCC3(CNC3)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-DFD188D3D75B", "smiles": "COc1cc(N2CCC3(CCNC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-63E55730C3F9", "smiles": "COc1cc(N2CCC3(CC2)CNC3)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-C55B921D62C0", "smiles": "COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-A19CA7125AAD", "smiles": "COc1cc(C2CCC3(CC2)CCN(C)CC3)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-4846A2F302DA", "smiles": "CN1CCC2(CC1)CCN(c1ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC(F)F)c1)CC2"}, {"compound_id": "LB-45AE4463C278", "smiles": "COc1cc(N2CCC3(CCN(C)CC3)CC2)c(F)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-7E04C2CCD50A", "smiles": "COc1cc(N2CCC3(CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-6AFB39676126", "smiles": "COc1cc(N2CCC3(CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-5D6D9D4B96CF", "smiles": "COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(F)cc2P(C)(C)=O)n1"}, {"compound_id": "LB-803099875E65", "smiles": "COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2c(F)cccc2P(C)(C)=O)n1"}, {"compound_id": "LB-64A8A41C7895", "smiles": "COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=S)n1"}, {"compound_id": "LB-A373A0E2A8C2", "smiles": "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=S)SCCN(C)C)CC1"}, {"compound_id": "LB-2CC2DAA9F78C", "smiles": "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=S)SCCN2CCCC2)CC1"}, {"compound_id": "LB-82302A5E0910", "smiles": "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=S)SCC(=O)N(C)C)CC1"}, {"compound_id": "LB-BB3D09E620ED", "smiles": "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)SCC(=S)N(C)C)CC1"}, {"compound_id": "LB-46C95FE95A10", "smiles": "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)SCC(=S)N2CCS(=O)(=O)CC2)CC1"}, {"compound_id": "LB-A468B25D6F52", "smiles": "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)SCC(=S)N2CCN(CCO)CC2)CC1"}, {"compound_id": "LB-D8D5835DAFAF", "smiles": "COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1"}, {"compound_id": "LB-76081C2BFFAC", "smiles": "O=C(Nc1cccc(-n2cc(CNc3ccc(N4CCC(O)CC4)c(C(=O)N4CCCCC4)c3)nn2)c1)c1cc(F)cc(F)c1"}, {"compound_id": "LB-819D0D240FEC", "smiles": "O=C(Nc1cccc(-n2cc(CNc3ccc(N4CCC(O)CC4)c(C(=O)N4CCCC4)c3)nn2)c1)c1cc(F)cc(F)c1"}, {"compound_id": "LB-BA562468635F", "smiles": "O=C(Nc1cccc(-n2cc(CNc3ccc(N4CC(O)C4)c(C(=O)N4CCCCC4)c3)nn2)c1)c1cc(F)cc(F)c1"}, {"compound_id": "LB-1FD6A24BB7A7", "smiles": "CNCc1cn(-c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)nn1"}, {"compound_id": "LB-2C38FC7ED0C4", "smiles": "CN1CCN(c2ccc(NCc3cn(-c4cccc(NC(=O)c5cc(F)cc(F)c5)c4)nn3)cc2)CC1"}, {"compound_id": "LB-79D3DC3F9A7C", "smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)B(O)OC3)n1"}, {"compound_id": "LB-F207975A2E8C", "smiles": "COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)B(O)OC3)n1"}, {"compound_id": "LB-6FA94BF7DA25", "smiles": "Cc1cc(Nc2ncc(Cl)c(Nc3ccc4c(c3)B(O)OC4)n2)c(OC(C)C)cc1C1CCNCC1"}, {"compound_id": "LB-47460A677B2B", "smiles": "COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)B(O)OC3)n1"}, {"compound_id": "LB-FAFBCF7EFC27", "smiles": "COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2B(O)OC3)n1"}, {"compound_id": "LB-D09B07BD7F96", "smiles": "Cc1cc(Nc2ncc(Cl)c(Nc3cccc4c3B(O)OC4)n2)c(OC(C)C)cc1C1CCNCC1"}, {"compound_id": "LB-3C1CEAFF5D43", "smiles": "COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2B(O)OC3)n1"}, {"compound_id": "LB-3CBEB29F8D42", "smiles": "COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(B(O)O)c2)n1"}, {"compound_id": "LB-1FD4B5E502A3", "smiles": "COc1cc(Nc2nc(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)ncc2Cl)cc(B(O)O)c1"}, {"compound_id": "LB-5A85517A9351", "smiles": "COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2cc(B(O)O)ccc2OC)n1"}, {"compound_id": "LB-6CA2F337CB8A", "smiles": "C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)NC3CC3)n2)c(OC)cc1N(C)CCN(C)C"}, {"compound_id": "LB-16320EF2939C", "smiles": "C[C@H]1CNC(=O)c2cnc3ccc(nn23)N[C@H](C)c2cc(F)ccc2O1"}, {"compound_id": "LB-8B204F9684A8", "smiles": "C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NCCOc2ccc(F)cc21"}, {"compound_id": "LB-BBBE6A908C7F", "smiles": "C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(F)cc21"}, {"compound_id": "LB-046770FD7318", "smiles": "C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC(C)(C)COc2ccc(F)cc21"}, {"compound_id": "LB-61332EC1B27A", "smiles": "C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CCC2)COc2ccc(F)cc21"}, {"compound_id": "LB-4547E4771D2C", "smiles": "C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2cc(F)ccc21"}, {"compound_id": "LB-99D435957718", "smiles": "C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(Cl)cc21"}, {"compound_id": "LB-EA560E7CC15D", "smiles": "C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccccc21"}, {"compound_id": "LB-8DD46116550A", "smiles": "C[C@@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(F)cc21"}, {"compound_id": "LB-05D85BEAEE39", "smiles": "CC[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(F)cc21"}, {"compound_id": "LB-2FAB2865FD6D", "smiles": "CCC[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(F)cc21"}, {"compound_id": "LB-18A3FA9157BF", "smiles": "C=CC[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(F)cc21"}, {"compound_id": "LB-385D8BF1287B", "smiles": "Cc1cc2ncc3n2nc1N[C@H](C)c1cc(F)ccc1OCC1(CC1)NC3=O"}, {"compound_id": "LB-ACFBD7EEDBB2", "smiles": "CC1(C)COc2ccc(F)cc2CNc2ccc3ncc(n3n2)C(=O)N1"}, {"compound_id": "LB-1456973FC580", "smiles": "CN1Cc2cc(F)ccc2OCC(C)(C)NC(=O)c2cnc3ccc1nn23"}, {"compound_id": "LB-18A86D0ACD36", "smiles": "CCN1Cc2cc(F)ccc2OCC(C)(C)NC(=O)c2cnc3ccc1nn23"}, {"compound_id": "LB-356E536F8646", "smiles": "CC(C)N1Cc2cc(F)ccc2OCC(C)(C)NC(=O)c2cnc3ccc1nn23"}, {"compound_id": "LB-A33E3D27B79C", "smiles": "CC1(C)COc2ccc(F)cc2CN(C2CC2)c2ccc3ncc(n3n2)C(=O)N1"}, {"compound_id": "LB-4936EF37FA56", "smiles": "CC1(C)COc2ccc(F)cc2CN(C2CCC2)c2ccc3ncc(n3n2)C(=O)N1"}, {"compound_id": 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