data/eralpha_test.json

{"board": "ERalpha", "n": 182, "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-85DC1C3889C7", "smiles": "COc1cc(-c2cc(=O)c3cc(O)ccc3o2)ccc1O"}, {"compound_id": "LB-B11621E258B4", "smiles": "Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1"}, {"compound_id": "LB-79A178DAF645", "smiles": "CNCCOc1ccc(N2Nc3cc(O)ccc3-c3c2c2ccc(O)cc2oc3=O)cc1"}, {"compound_id": "LB-4EB92CA2F78F", "smiles": "CNCCOc1ccc(N2Nc3c(c(=O)oc4cc(O)ccc34)-c3ccc(O)cc32)cc1"}, {"compound_id": "LB-B2F32FA62EA8", "smiles": "Cc1cc(N2Nc3cc(O)ccc3-c3c2c2ccc(O)cc2oc3=O)ccc1OCCN1CCC=C(C(=O)O)C1"}, {"compound_id": "LB-6BF1D680572C", "smiles": "Cc1cc(N2Nc3c(c(=O)oc4cc(O)ccc34)-c3ccc(O)cc32)ccc1OCCN1CCC=C(C(=O)O)C1"}, {"compound_id": "LB-4C8DB4A531D7", "smiles": "O=C(COCN1CCCCC1)CN1Nc2cc(O)ccc2-c2c1c1ccc(O)cc1oc2=O"}, {"compound_id": "LB-96CAAEB91567", "smiles": "O=C(COCN1CCCCC1)CN1Nc2c(c(=O)oc3cc(O)ccc23)-c2ccc(O)cc21"}, {"compound_id": "LB-073C6F1E396A", "smiles": "Cc1cc(C(=O)CNc2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)ccc1OCCN1CCC=C(C(=O)O)C1"}, {"compound_id": "LB-CE6BE3A905A0", "smiles": "Nc1ccc(-c2c(C(=O)c3ccc(OCCN4CC(C(=O)O)=CCC4=O)cc3)c3ccc(O)cc3[nH]c2=O)cc1"}, {"compound_id": "LB-8D532E655937", "smiles": "Nc1ccc(-c2c(C(=O)c3ccc(OCCN4CC(C(=O)O)=CCC4=O)cc3)c3ccc(O)cc3oc2=O)cc1"}, {"compound_id": "LB-453B3D1E9AA9", "smiles": "Nc1ccc(-c2c(C(=O)c3ccc(OCCNS(=O)(=O)O)cc3)c3ccc(O)cc3oc2=O)cc1"}, {"compound_id": "LB-29382577AC73", "smiles": "O=C(c1ccc(OCCN2C=Cc3ccccc3C2)cc1)c1c(-c2ccc(O)cc2)oc(=O)c2cc(O)ccc12"}, {"compound_id": "LB-390C0F4189CB", "smiles": "O=C(c1ccc(OCCN2C(=O)CCC2=O)cc1)c1c(-c2ccc(O)cc2)oc(=O)c2cc(O)ccc12"}, {"compound_id": "LB-85FB29BEA166", "smiles": "Cc1cc(C(=O)C2=C(c3ccc(O)cc3)COc3cc(O)ccc32)ccc1OCCN1C=Cc2cccnc2C1"}, {"compound_id": "LB-A7DF535D0381", "smiles": "Cc1cc(C(=O)C2=C(c3ccc(O)cc3)COc3cc(O)ccc32)ccc1OCCN1Cc2cccnc2C1"}, {"compound_id": "LB-D51F1A80304C", "smiles": "CC(CN1CCCC2CCCNC21)OCC(=O)N1Nc2cc(O)ccc2C2COc3cc(O)ccc3C21"}, {"compound_id": "LB-B9EB40592CDC", "smiles": "CC(CN1CCCC2CCCNC21)OCC(=O)N1NC2c3ccc(O)cc3OCC2c2ccc(O)cc21"}, {"compound_id": "LB-0C90EC50DFE1", "smiles": "CN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1c1ccccc1C2=O"}, {"compound_id": "LB-6240AF4F1AEC", "smiles": "CN1C(=O)NC(c2ccc(O)cc2)C2=C1c1ccccc1C2=O"}, {"compound_id": "LB-0616563AFADA", "smiles": "CN(C)CCN1C(=O)N(C)C2=C(C(=O)c3ccccc32)C1c1ccc(C(F)(F)F)cc1"}, {"compound_id": "LB-364D21D57995", "smiles": "CN1C(=O)N(CCN2CCNCC2)C(c2ccc(C(F)(F)F)cc2)C2=C1c1ccccc1C2=O"}, {"compound_id": "LB-CE43059F4AC3", "smiles": "CN1CCN(CCN2C(=O)N(C)C3=C(C(=O)c4ccccc43)C2c2ccc(C(F)(F)F)cc2)CC1"}, {"compound_id": "LB-6C441A6053D9", "smiles": "CN1C(=O)N(N(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)C(c2ccc(C(F)(F)F)cc2)C2=C1c1ccccc1C2=O"}, {"compound_id": "LB-B65849AED083", "smiles": "CN1C(=O)N(CCN(CCO)CCO)C(c2ccc(C(F)(F)F)cc2)C2=C1c1ccccc1C2=O"}, {"compound_id": "LB-64F402171983", "smiles": "CN(C)CCOc1ccc(C2NC(=O)N(C)C3=C2C(=O)c2ccccc23)cc1"}, {"compound_id": "LB-C50D819941BE", "smiles": "CN1C(=O)NC(c2ccc(OCCN3CCNCC3)cc2)C2=C1c1ccccc1C2=O"}, {"compound_id": "LB-2BC936C124D4", "smiles": "CN1CCN(CCOc2ccc(C3NC(=O)N(C)C4=C3C(=O)c3ccccc34)cc2)CC1"}, {"compound_id": "LB-6CF25846594A", "smiles": "CN(CCOc1ccc(C2NC(=O)N(C)C3=C2C(=O)c2ccccc23)cc1)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1"}, {"compound_id": "LB-35570C173247", "smiles": "CN1C(=O)NC(c2ccc(OCCN(CCO)CCO)cc2)C2=C1c1ccccc1C2=O"}, {"compound_id": "LB-D06A42339F24", "smiles": "CN1C(=O)NC(c2ccc(OCCN3CCN(CC(F)(F)F)CC3)cc2)C2=C1c1ccccc1C2=O"}, {"compound_id": "LB-44D8B2C5A6DF", "smiles": "CN(C)CCOc1ccc(C2C3=C(c4ccccc4C3=O)N(C)C(=O)N2CC(F)(F)F)cc1"}, {"compound_id": "LB-1CA2A27E93EA", "smiles": "CN1CCN(CCOc2ccc(C3C4=C(c5ccccc5C4=O)N(C)C(=O)N3CC(F)(F)F)cc2)CC1"}, {"compound_id": "LB-40BE2150E512", "smiles": "CN1C(=O)N(CC(F)(F)F)C(c2ccc(OCCN3CCN(CC(F)(F)F)CC3)cc2)C2=C1c1ccccc1C2=O"}, {"compound_id": "LB-09A151692E35", "smiles": "Oc1ccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)cc1"}, {"compound_id": "LB-EFB5D84BED80", "smiles": "Cc1cc(F)ccc1C1=C(c2ccc(C=C3CN(CCC(F)F)C3)cc2)c2ccc(C(=O)O)cc2CCC1"}, {"compound_id": "LB-CAE2283A9D0D", "smiles": "Cc1cc(C2CC2)ccc1C1=C(c2ccc(C=C3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1"}, {"compound_id": "LB-758B3B02497C", "smiles": "O=C(O)c1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)cc1Cl)=C2c1ccc(C=C2CN(CCCF)C2)cc1"}, {"compound_id": "LB-F87383BCA9DB", "smiles": "Cl.O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1cc(F)c(C=C2CN(CCCF)C2)c(F)c1"}, {"compound_id": "LB-07CE8F4861EA", "smiles": "O=C(O)c1ccc2c(c1)CCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)=C2c1ccc(C=C2CN(CCCF)C2)cc1"}, {"compound_id": "LB-9CCE4BD7D497", "smiles": "Oc1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(C=C2CN(CCCF)C2)cc1"}, {"compound_id": "LB-D2B68BD201CE", "smiles": "Cl.O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)c(F)c1Cl)=C2c1ccc(CC2CN(CCCF)C2)cc1"}, {"compound_id": "LB-A00F39609E23", "smiles": "Cc1c(Cl)cccc1C1=C(c2ccc(CC3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1.Cl"}, {"compound_id": "LB-0DFC8F86B029", "smiles": "O=C(O)c1ccc2c(c1)CCCC(c1cccc(Cl)c1C(F)(F)F)=C2c1ccc(CC2CN(CCCF)C2)cc1"}, {"compound_id": "LB-F5EFB256B070", "smiles": "O=C(O)c1ccc2c(c1)CCCC(c1cccc(F)c1C(F)(F)F)=C2c1ccc(CC2CN(CCCF)C2)cc1"}, {"compound_id": "LB-6DBB86F1564C", "smiles": "O=C(O)c1ccc2c(c1)CCCC(c1cccc(F)c1C(F)(F)F)=C2c1ccc(CC2CN(CCC(F)F)C2)cc1"}, {"compound_id": "LB-D99ED52AD606", "smiles": "O=C(O)c1ccc2c(c1)CCCC(CC1CCC1)=C2c1ccc(CC2CN(CCCF)C2)cc1"}, {"compound_id": "LB-1C4167FAD0AD", "smiles": "FCCCN1CC(Nc2ccc(Oc3c(-c4ccc(F)cc4CC(F)(F)F)sc4c3ccc3[nH]ncc34)cc2)C1"}, {"compound_id": "LB-8FB5D92FA67E", "smiles": "CC(C)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(NC2CN(CCCF)C2)cc1"}, {"compound_id": "LB-16FD3193B0FC", "smiles": "CC(F)(F)c1cc(F)c(F)cc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(NC2CN(CCCF)C2)cc1"}, {"compound_id": "LB-0D3C2943EDEC", "smiles": "COc1cc(Oc2c(-c3ccc(F)cc3C(C)(F)F)sc3c2ccc2[nH]ncc23)ccc1NC1CN(CCCF)C1"}, {"compound_id": "LB-8E5C0C9E3828", "smiles": "CC(F)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(NC2CN(CCCF)C2)c(F)c1"}, {"compound_id": "LB-73A4E45FCAC6", "smiles": "COc1cc(Oc2c(-c3cc(F)c(F)cc3C(C)(F)F)sc3c2ccc2[nH]ncc23)ccc1NC1CN(CCCF)C1"}, {"compound_id": "LB-3E27D9DB2A8E", "smiles": "COc1cc(Oc2c(-c3ccc(F)cc3CC(F)(F)F)sc3c2ccc2[nH]ncc23)ccc1NC1CN(CCCF)C1"}, {"compound_id": "LB-AD7214194745", "smiles": "COc1cc(Oc2c(-c3ccc(F)cc3C(C)(C)F)sc3c2ccc2[nH]ncc23)ccc1NC1CN(CCCF)C1"}, {"compound_id": "LB-DF0DA63A88B8", "smiles": "CC(F)(F)c1cc(F)c(F)cc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)cc1"}, {"compound_id": "LB-F56E3CE3E27D", "smiles": "COc1cc(Oc2c(-c3ccc(F)cc3C(C)(F)F)sc3c2ccc2[nH]ncc23)ccc1OC1CN(CCCF)C1"}, {"compound_id": "LB-B7C25E2FE209", "smiles": "COc1cc(Oc2c(-c3cc(F)c(F)cc3C(C)(F)F)sc3c2ccc2[nH]ncc23)ccc1OC1CN(CCCF)C1"}, {"compound_id": "LB-ED6DA2E3BE81", "smiles": "COc1cc(Oc2c(-c3ccc(F)cc3CC(F)(F)F)sc3c2ccc2[nH]ncc23)ccc1OC1CN(CCCF)C1"}, {"compound_id": "LB-6DB90EA041B4", "smiles": "COc1cc(Oc2c(-c3ccc(F)cc3C(C)(C)F)sc3c2ccc2[nH]ncc23)ccc1OC1CN(CCCF)C1"}, {"compound_id": "LB-C799FF095744", "smiles": "CC(F)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)c(F)c1"}, {"compound_id": "LB-3E71F800E22C", "smiles": "CC(F)(F)c1cc(F)c(F)cc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)c(F)c1"}, {"compound_id": "LB-CF4F7FC1A171", "smiles": "FCCCN1CC(Oc2ccc(Oc3c(-c4ccc(F)cc4CC(F)(F)F)sc4c3ccc3[nH]ncc34)cc2F)C1"}, {"compound_id": "LB-90B56C2F253D", "smiles": "CC(C)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)c(F)c1"}, {"compound_id": "LB-C9CAACFFF3E2", "smiles": "CC(F)(F)c1cc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)ccc1F"}, {"compound_id": "LB-865B4540E30D", "smiles": "CC(F)(F)c1cc(Cl)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)cc1"}, {"compound_id": "LB-EE3B652AE895", "smiles": "CC(F)(F)c1cc(Cl)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(NC2CN(CCCF)C2)cc1"}, {"compound_id": "LB-0CC35B80EAF1", "smiles": "O=S(=O)(Oc1cccc2ccccc12)C1CC2OC1C(c1ccc([Se]c3ccccc3)cc1)=C2c1ccc(O)cc1"}, {"compound_id": "LB-965DF39E2036", "smiles": "COc1ccc(/C=C\\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)N(C)CCOc1ccc(C(=C2CCC(C)CC2)c2ccc(O)cc2)cc1"}, {"compound_id": "LB-6806685BCAF8", "smiles": "Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(F)cc6)CC[C@]5(C)C4CC[C@]23C)cn1"}, {"compound_id": "LB-D30C1FC4EEAA", "smiles": "NS(=O)(=O)Oc1ccc(-c2sc3cc(OS(N)(=O)=O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1"}, {"compound_id": "LB-373FBD2AD32E", "smiles": "NS(=O)(=O)Oc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1"}, {"compound_id": "LB-664721DBA315", "smiles": "Oc1ccc2c3c(cnc2c1)-c1ccc(C(F)(F)F)cc1O[C@@H]3c1ccc(OCCN2CC(CF)C2)cc1"}, {"compound_id": "LB-F951AB2A811C", "smiles": "CC1=C(c2cc(F)cc(F)c2)[C@H](c2ccc(/C=C/CN3CC(CF)C3)cc2)Oc2cc(O)ccc21"}, {"compound_id": "LB-03D3BF930212", "smiles": "N#C[Se]CCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccccc4F)C2O3)cc1"}, {"compound_id": "LB-D580625693D8", "smiles": "N#C[Se]CCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)N(CC(F)(F)F)c4ccccc4F)C2O3)cc1"}, {"compound_id": "LB-9F21F058FE42", "smiles": "CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3C2)cc1"}, {"compound_id": "LB-B2013E8BEB8F", "smiles": "C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(OCCCNCCCF)c2)N1CC1(F)COC1"}, {"compound_id": "LB-2C0EC88F1607", "smiles": "C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(OCCCN3CC(CF)C3)c2)N1CC1(F)COC1"}, {"compound_id": "LB-08ACF7ABE7CC", "smiles": "Cc1c(OCCN2CC(CF)C2)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O"}, {"compound_id": "LB-BEF0D59A5E39", "smiles": "Clc1ccc(Cn2nnc(-c3cn(Cc4ccccc4)c4ccccc34)n2)cc1Cl"}, {"compound_id": "LB-080C6073B5C1", "smiles": "Clc1ccc(Cn2nnc(-c3cn(Cc4ccccc4)c4ccccc34)n2)cc1"}, {"compound_id": "LB-7D9592F501AD", "smiles": "CCC(Cc1ccc(OC)cc1)=C(c1ccc(O)cc1)c1ccc(OCCCN(C)C)cc1"}, {"compound_id": "LB-FDF73170254F", "smiles": "O=C(C1=C(O)C(=O)N(c2ccccc2O)C1c1ccc([N+](=O)[O-])cc1)c1ccccc1"}, {"compound_id": "LB-7FC2AD2D461F", "smiles": "C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CC[S+]([O-])CCCC(F)(F)C(F)(F)F)C3)cc2F)N1CC(F)(F)CO"}, {"compound_id": "LB-FE8BC588B5F9", "smiles": "C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)C3)cc2F)N1CC(F)(F)CO"}, {"compound_id": "LB-BFE8D86C2FD7", "smiles": "C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CC[S+]([O-])CCCC(F)(F)C(F)(F)F)C3)cc2F)N1CC(F)(F)F"}, {"compound_id": "LB-F5A30A4CFDF9", "smiles": "C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CN(CC[S+]([O-])CCCC(F)(F)C(F)(F)F)C3)cc2F)N1CC(F)(F)F"}, {"compound_id": "LB-B4BEFB4988BC", "smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(OCCNCCCCCCN)cc1)c1ccccc1"}, {"compound_id": "LB-F9D58B812F60", "smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(OCCNCCCCCCNC(=O)CCC2=[N+]3C(C=C2)Cc2c(C)cc(C)n2[B-]3(F)F)cc1)c1ccccc1"}, {"compound_id": "LB-B62CBB2C9B16", "smiles": 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