data/ht2a_test.json

{"board": "HT2A", "n": 603, "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-4098EC0CD5E3", "smiles": "Cc1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1"}, {"compound_id": "LB-CB790282DFB3", "smiles": "CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O"}, {"compound_id": "LB-C40745F7BEC6", "smiles": "COc1cc(Br)c(OC)c(CCNCc2cccc(F)c2)c1"}, {"compound_id": "LB-A81E4FFA62A8", "smiles": "CCc1cc(OC)cc(CCNCc2cccc(F)c2)c1OC"}, {"compound_id": "LB-BF5A9248769B", "smiles": "COc1c(Br)cc([18F])cc1CCNCc1cccc2c1OCO2"}, {"compound_id": "LB-FBF3C22B8704", "smiles": "COc1c(Br)cc([18F])cc1CCNCc1ccccc1O"}, {"compound_id": "LB-06278ED86241", "smiles": "COc1ccc(C(=O)N(Cc2ccc(C)cc2)C2CCN(C)CC2)cc1"}, {"compound_id": "LB-41A69C714ED0", "smiles": "CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1"}, {"compound_id": "LB-E60153CD16C4", "smiles": "COc1cc(CCNCc2ccccc2O[11CH3])c(OC)cc1Br"}, {"compound_id": "LB-2E9FF2AA5926", "smiles": "[11CH3]N1CCN(c2cccc3cc(S(=O)(=O)c4cccc(F)c4)cnc23)CC1"}, {"compound_id": "LB-BFABFAD728D7", "smiles": "[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCN(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]"}, {"compound_id": "LB-010B69C02254", "smiles": "[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCNC(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]"}, {"compound_id": "LB-33CDBABC2541", "smiles": "Nc1nc(N)nc(NCCCCN2CCN(c3ccccc3)CC2)n1"}, {"compound_id": "LB-21376C3B6327", "smiles": "COc1ccccc1N1CCN(CCCCNc2nc(N)nc(N)n2)CC1"}, {"compound_id": "LB-953C0AEBC082", "smiles": "Nc1nc(N)nc(NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1"}, {"compound_id": "LB-80D97A3F3890", "smiles": "Nc1nc(N)nc(NCCCCCN2CCN(c3ccccc3)CC2)n1"}, {"compound_id": "LB-67AB59ACEC0B", "smiles": "COc1ccccc1N1CCN(CCCCCNc2nc(N)nc(N)n2)CC1"}, {"compound_id": "LB-0EFF4950790A", "smiles": "Nc1nc(N)nc(NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1"}, {"compound_id": "LB-A349C2746E3D", "smiles": "Nc1nc(N)nc(NCCCCCCN2CCN(c3ccccc3)CC2)n1"}, {"compound_id": "LB-BE7416050F1C", "smiles": "COc1ccccc1N1CCN(CCCCCCNc2nc(N)nc(N)n2)CC1"}, {"compound_id": "LB-58E026DE7693", "smiles": "Nc1nc(N)nc(NCCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1"}, {"compound_id": "LB-4CB5F05A1177", "smiles": "Nc1nc(NCCc2c[nH]c3ccccc23)nc(NCCN2CCN(c3ccccc3)CC2)n1"}, {"compound_id": "LB-2179B02B2A50", "smiles": "Nc1nc(NCCCCN2CCN(c3ccccc3)CC2)nc(NCCc2c[nH]c3ccccc23)n1"}, {"compound_id": "LB-CE158D32B4B9", "smiles": "COc1ccccc1N1CCN(CCCCNc2nc(N)nc(NCCc3c[nH]c4ccccc34)n2)CC1"}, {"compound_id": "LB-3EDD7D5FDAD0", "smiles": "Nc1nc(NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(NCCc2c[nH]c3ccccc23)n1"}, {"compound_id": "LB-E6448140ACA7", "smiles": "Nc1nc(NCCc2c[nH]c3ccccc23)nc(N2CCN(c3ccccc3)CC2)n1"}, {"compound_id": "LB-8297ADAE5E79", "smiles": "COc1ccccc1N1CCN(c2nc(N)nc(NCCc3c[nH]c4ccccc34)n2)CC1"}, {"compound_id": "LB-25491414EE07", "smiles": "Nc1nc(NCCc2c[nH]c3ccccc23)nc(N2CCN(c3cccc(Cl)c3Cl)CC2)n1"}, {"compound_id": "LB-09DA8CE5E6EA", "smiles": "Nc1nc(NCCNc2ccccc2)nc(NCCc2c[nH]c3ccccc23)n1"}, {"compound_id": "LB-04C65AE167D5", "smiles": "COc1ccccc1NCCNc1nc(N)nc(NCCc2c[nH]c3ccccc23)n1"}, {"compound_id": "LB-CD9A7B417BE8", "smiles": "Nc1nc(NCCNc2cccc(Cl)c2Cl)nc(NCCc2c[nH]c3ccccc23)n1"}, {"compound_id": "LB-6507292A1B8F", "smiles": "COc1ccccc1OCCNc1nc(N)nc(NCCc2c[nH]c3ccccc23)n1"}, {"compound_id": "LB-B02B37DEB40D", "smiles": "Nc1nc(NCCOc2cccc(Cl)c2Cl)nc(NCCc2c[nH]c3ccccc23)n1"}, {"compound_id": "LB-68B7FAFEA250", "smiles": "COc1ccccc1CCNc1nc(N)nc(NCCc2c[nH]c3ccccc23)n1"}, {"compound_id": "LB-7789B663F823", "smiles": "Nc1nc(NCCc2cccc(Cl)c2Cl)nc(NCCc2c[nH]c3ccccc23)n1"}, {"compound_id": "LB-BF6C074E6D5E", "smiles": "CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCC(F)(F)F)cc2)CC1"}, {"compound_id": "LB-53930677F754", "smiles": "COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1"}, {"compound_id": "LB-3A81029F6D7C", "smiles": "COc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)c(O)c1"}, {"compound_id": "LB-A37D1E267B8B", "smiles": "COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl"}, {"compound_id": "LB-95058D2FE6DB", "smiles": "COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(F)cc32)cc1OC.Cl"}, {"compound_id": "LB-E9ECF8F4014D", "smiles": "C=CCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2"}, {"compound_id": "LB-4DB261BE3922", "smiles": "CCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2"}, {"compound_id": "LB-5BDAD87B4466", "smiles": "CCCCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2"}, {"compound_id": "LB-C92E04D5D019", "smiles": "CCCCCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2"}, {"compound_id": "LB-5DD92AEAE441", "smiles": "CCCCCCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2"}, {"compound_id": "LB-5F82FF460451", "smiles": "COc1cc2c(cc1OC)-c1c(OC)c(OC(C)C)cc3c1[C@H](C2)N(C)CC3"}, {"compound_id": "LB-8D209849B24B", "smiles": "CCC(C)Oc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2"}, {"compound_id": "LB-8133B123325E", "smiles": "CCCC(C)Oc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2"}, {"compound_id": "LB-5A0D193EC644", "smiles": "CCCCC(C)Oc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2"}, {"compound_id": "LB-A508E0879B14", "smiles": "COc1cc2c(cc1OC)-c1c(OC)c(OCC3CC3)cc3c1[C@H](C2)N(C)CC3"}, {"compound_id": "LB-398C602EE5BF", "smiles": "COc1cc2c(cc1OC)-c1c(OC)c(OC3CCCCC3)cc3c1[C@H](C2)N(C)CC3"}, {"compound_id": "LB-3F8B783226F1", "smiles": "COc1cc2c(cc1OC)-c1c(OC)c(OCc3ccc(Br)cc3)cc3c1[C@H](C2)N(C)CC3"}, {"compound_id": "LB-46CA529B0B3E", "smiles": "COc1cc2c(cc1OC)-c1c(OC)c(OCc3ccccc3)cc3c1[C@H](C2)N(C)CC3"}, {"compound_id": "LB-F113B02F523C", "smiles": "N#Cc1cccnc1N1CCN(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1"}, {"compound_id": "LB-F89DDFDD5659", "smiles": "N#Cc1cccnc1N1CCN(CCCN2CCN(c3ccccc3)CC2)CC1"}, {"compound_id": "LB-7BF3390EBB03", "smiles": "COc1ccc(N2CCN(CCCN3CCN(c4ncccc4C#N)CC3)CC2)cc1"}, {"compound_id": "LB-E2FB8F2A890F", "smiles": "COc1ccccc1N1CCN(CCCN2CCN(c3ncccc3C#N)CC2)CC1"}, {"compound_id": "LB-743AD0ACACE3", "smiles": "COc1ccccc1N1CCN(CCCN2CCN(C(=O)c3ccccc3)CC2)CC1"}, {"compound_id": "LB-CB253A8FB4AF", "smiles": "O=C(c1ccccc1)N1CCN(CCCN2CCN(c3ccccc3)CC2)CC1"}, {"compound_id": "LB-90DDA6B202C1", "smiles": "COc1ccc(N2CCN(CCCN3CCN(C(=O)c4ccccc4)CC3)CC2)cc1"}, {"compound_id": "LB-5DFEA9921E37", "smiles": "O=C(c1ccccc1)N1CCN(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1"}, {"compound_id": "LB-743DACEC70B3", "smiles": "O=C(c1ccccn1)N1CCN(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1"}, {"compound_id": "LB-D699F22D2572", "smiles": "N#Cc1cccnc1N1CCN(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1"}, {"compound_id": "LB-94738943C6F3", "smiles": "COc1ccccc1N1CCN(CCN2CCN(C(=O)c3nn(C)c4ccccc34)CC2)CC1"}, {"compound_id": "LB-43F3FE23715D", "smiles": "Cn1nc(C(=O)N2CCN(CCN3CCN(c4cccc(Cl)c4Cl)CC3)CC2)c2ccccc21"}, {"compound_id": "LB-B8DB38FB833D", "smiles": "COc1ccccc1N1CCN(CCCNC(=O)c2cnccn2)CC1"}, {"compound_id": "LB-3B9DE0F74757", "smiles": "N#Cc1cccnc1N1CCN(CCCOc2ccc3c(c2)NC(=O)CC3)CC1"}, {"compound_id": "LB-0B9E4FF477AB", "smiles": "N#Cc1cccnc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1"}, {"compound_id": "LB-D3F2449BAEFC", "smiles": "O=C1CCc2ccc(OCCCCN3CCN(C(=O)c4ccccn4)CC3)cc2N1"}, {"compound_id": "LB-5F6FB19E0D9C", "smiles": "O=c1n(CCCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccn12"}, {"compound_id": "LB-7F72F895359A", "smiles": "O=c1n(CCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2ccccn12"}, {"compound_id": "LB-001F50695B6B", "smiles": "O=c1n(CCCCCCN2CCN(c3cccc4ccccc34)CC2)nc2ccccn12"}, {"compound_id": "LB-80E35D1397F6", "smiles": "O=c1n(CCCCCCN2CCN(c3cccc4cccnc34)CC2)nc2ccccn12"}, {"compound_id": "LB-84EE8B07AD66", "smiles": "O=c1n(CCCCCCN2CCN(c3cccc4c3OCCO4)CC2)nc2ccccn12"}, {"compound_id": "LB-10E17C8880FF", "smiles": "O=C(NCCCCCCn1nc2ccccn2c1=O)N1CCN(c2cccc(Cl)c2)CC1"}, {"compound_id": "LB-0E28CED26B0B", "smiles": "O=c1n(CC2CCC(CN3CCN(c4cccc(Cl)c4)CC3)CC2)nc2ccccn12"}, {"compound_id": "LB-FED456EC41F2", "smiles": "O=c1n(Cc2ccc(CN3CCN(c4cccc(Cl)c4)CC3)cc2)nc2ccccn12"}, {"compound_id": "LB-D048F7E79BCB", "smiles": "O=c1n(Cc2ccc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2)nc2ccccn12"}, {"compound_id": "LB-345FB85C9A2D", "smiles": "O=c1n(CCCCCCN2CCN(c3cccc(Cl)c3)CC2)c2cccc3c2n1CCC3"}, {"compound_id": "LB-F01FEAFB407D", "smiles": "S=c1n(CCCCCCN2CCN(c3cccc(Cl)c3)CC2)c2cccc3c2n1CCC3"}, {"compound_id": "LB-1F27E106711B", "smiles": "O=S1(=O)N(CCCCCCN2CCN(c3cccc(Cl)c3)CC2)c2cccc3c2N1CCC3"}, {"compound_id": "LB-468EB54FA8D2", "smiles": "NC(=O)NCCCCCCN1CCN(c2cccc(Cl)c2)CC1"}, {"compound_id": "LB-C083C460D5AB", "smiles": "NS(=O)(=O)NCCCCCCN1CCN(c2cccc(Cl)c2)CC1"}, {"compound_id": "LB-57280A7C1D3D", "smiles": "NC(=O)N1CCN(c2cccc(Cl)c2)CC1"}, {"compound_id": "LB-B231BFE6953B", "smiles": "O=c1n(CCCCCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12"}, {"compound_id": "LB-8B48DCEA317D", "smiles": "O=C(Nc1cccnn1)N1CC(C/C=C/c2cncc(Oc3ccc(C(F)(F)F)cn3)n2)C1"}, {"compound_id": "LB-91E2C6BA4CEC", "smiles": "CN1CCN(c2nc(N)nc(Cc3c[nH]c4ccccc34)n2)CC1"}, {"compound_id": "LB-5C6A7089DBCE", "smiles": "CCC(Oc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1"}, {"compound_id": "LB-C5A37F17E598", "smiles": "CCC(Oc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1"}, {"compound_id": "LB-F0F704849390", "smiles": "CN1CCN(c2nc(N)nc(C(C)(C)Sc3ccc4ccccc4c3)n2)CC1"}, {"compound_id": "LB-94041A560E31", "smiles": "CC[Si](C#Cc1cccc2c1OC(C(F)(F)F)C([N+](=O)[O-])=C2)(CC)CC"}, {"compound_id": "LB-7CBEA200130D", "smiles": "CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2ccc(Cl)c3cccnc23)cn1"}, {"compound_id": "LB-D799E550C10B", "smiles": "O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1"}, {"compound_id": "LB-B078854148AE", "smiles": "c1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1"}, {"compound_id": "LB-A362744F0053", "smiles": "CC1Cc2cc(CNC(=O)N(Cc3ccc(F)cc3)C3CCN(C)CC3)ccc2O1"}, {"compound_id": "LB-860C726BF742", "smiles": "CN1CCC(N(Cc2ccc(F)cc2)C(=O)NCc2ccc3c(c2)CC(C)(C)O3)CC1"}, {"compound_id": "LB-BB49509DA250", "smiles": "CC1COc2ccc(CNC(=O)N(Cc3ccc(F)cc3)C3CCN(C)CC3)cc21"}, {"compound_id": "LB-3549F05842C6", "smiles": "O=C(O)c1cc(-c2ccc(C3(O)C[C@H]4CNC[C@@H]4C3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1"}, {"compound_id": "LB-919181153D8E", "smiles": "O=C(O)c1cc(-c2ccc(C3CCCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1"}, {"compound_id": "LB-2C5399DF614D", "smiles": "CCC([Se]c1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1"}, {"compound_id": "LB-B49FE3520D4B", "smiles": "CCCC([Se]c1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1"}, {"compound_id": "LB-0AD07C1995BB", "smiles": "CCCCC([Se]c1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1"}, {"compound_id": "LB-6FC870C4DE0F", "smiles": "CN1CCN(c2nc(N)nc(C(C)(C)[Se]c3ccccc3)n2)CC1"}, {"compound_id": "LB-FFE523969292", "smiles": "CN1CCN(c2nc(N)nc(CCC[Se]c3ccccc3)n2)CC1"}, {"compound_id": "LB-0E4F6409CC6E", "smiles": "Cc1ccc(C)c([Se]C(C)c2nc(N)nc(N3CCN(C)CC3)n2)c1"}, {"compound_id": "LB-0CCB68B60C3A", "smiles": "CCC([Se]c1cc(C)ccc1C)c1nc(N)nc(N2CCN(C)CC2)n1"}, {"compound_id": "LB-1C56E7AA7A00", "smiles": "CCCC([Se]c1cc(C)ccc1C)c1nc(N)nc(N2CCN(C)CC2)n1"}, {"compound_id": "LB-16812F104127", "smiles": "Cc1ccc(C)c([Se]C(C)(C)c2nc(N)nc(N3CCN(C)CC3)n2)c1"}, {"compound_id": "LB-78AC86655490", "smiles": "CCCC([Se]c1cc(Cl)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1"}, {"compound_id": "LB-F75950A9722F", "smiles": "CC([Se]c1cccc2ccccc12)c1nc(N)nc(N2CCN(C)CC2)n1"}, 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