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2bb302c | 1 | {"board": "COX2", "n": 491, "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-1D1CBBBB7610", "smiles": "O=C(NCCc1c[nH]c2ccccc12)c1cc2cc(Cl)ccc2n1Cc1ccc(F)cc1"}, {"compound_id": "LB-86FFA3568D77", "smiles": "O=C(c1cc2cc(Cl)ccc2n1Cc1ccc(F)cc1)N1CCN(c2ccccc2)CC1"}, {"compound_id": "LB-47B68D2EACC9", "smiles": "O=C(c1cc2ccccc2n1Cc1ccc(F)cc1)N1CCN(c2ncccn2)CC1"}, {"compound_id": "LB-DE01ABAE4D55", "smiles": "O=C(c1nn(Cc2ccc(F)cc2)c2ccccc12)N1CCN(c2ncccn2)CC1"}, {"compound_id": "LB-136EB73168B4", "smiles": "Cc1c(C(=O)NN)nnn1-c1ccc(S(N)(=O)=O)cc1"}, {"compound_id": "LB-3A975B370783", "smiles": "Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1nc2ccccc2[nH]c1=O"}, {"compound_id": "LB-EED9EC171C3A", "smiles": "Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nc2ccccc2nc1O"}, {"compound_id": "LB-BF6C0D8E1D92", "smiles": "Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nc2ccccc2nc1O"}, {"compound_id": "LB-E8569D8C8AAC", "smiles": "Cc1nn(-c2ccccc2)c(N2CCNCC2)c1/C=N/Nc1nc2ccccc2nc1O"}, {"compound_id": "LB-FC0D1B895195", "smiles": "CC(=O)N1CCN(c2c(/C=N/Nc3nc4ccccc4nc3O)c(C)nn2-c2ccccc2)CC1"}, {"compound_id": "LB-0080D3EC5E7B", "smiles": "Cc1nn(-c2ccccc2)c(N2CCN(C)CC2)c1/C=N/Nc1nc2ccccc2nc1O"}, {"compound_id": "LB-192A32633BE1", "smiles": "Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nc2ccccc2nc1O"}, {"compound_id": "LB-C9428C472B36", "smiles": "CC(C)OC(=O)[C@@H](Cn1cncn1)NC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1"}, {"compound_id": "LB-42B421C308FA", "smiles": "CC(C)NC(=O)[C@@H](Cn1ccnc1)NC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1"}, {"compound_id": "LB-14995C4B4206", "smiles": "COc1ccc2cc([C@H](C)C(=O)NC(Cn3cncn3)C(=O)c3ccccc3)ccc2c1"}, {"compound_id": "LB-F61B630A51F5", "smiles": "N.O=C(O)c1cc(-c2ccc(CNc3ccc(Br)cc3)o2)ccc1O"}, {"compound_id": "LB-2C085C975348", "smiles": "C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NCc3ccc(-c4ccc(O)c(C(=O)O)c4)o3)cc2)cc1.N"}, {"compound_id": "LB-EA3A59884A57", "smiles": "COc1ccc2c(CO)cn(C)c2c1C(=O)NCC(F)(F)F"}, {"compound_id": "LB-175D0D9C1025", "smiles": "Cc1cc2ccn(C)c2c(C(=O)OCC(F)(F)F)c1O"}, {"compound_id": "LB-9F9FAC390EA2", "smiles": "Cn1ccc2cc(CCCO)c(O)c(C(=O)OCC(F)(F)F)c21"}, {"compound_id": "LB-5795AEDB5835", "smiles": "Cc1c(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)nc2ccc(Nc3cnn(C4CC4)c3)cn2c1=O"}, {"compound_id": "LB-321323B2A653", "smiles": "C[C@H](C(=O)OC(Cn1ccnc1)c1ccc(F)cc1)c1ccc(-c2ccccc2)c(F)c1"}, {"compound_id": "LB-2F554927CF37", "smiles": "C[C@H](C(=O)N(C)CC(O)(Cn1ccnc1)c1ccc(Cl)cc1)c1ccc(-c2ccccc2)c(F)c1"}, {"compound_id": "LB-3779D8B7A89E", "smiles": "C[C@H](C(=O)N(C)CC(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1cccc(C(=O)c2ccccc2)c1"}, {"compound_id": "LB-5371ABE5490A", "smiles": "O=c1c(/C=N/Nc2ccc(C(F)(F)F)cc2)coc2c1ccc1oc(-c3ccc(Cl)cc3)cc12"}, {"compound_id": "LB-FAE1D9FE77F2", "smiles": "O=c1/c(=C/c2cccc(O)c2)sc2nc(C34CC5CC(CC(C5)C3)C4)nn12"}, {"compound_id": "LB-A3B1F453191D", "smiles": "COc1cc(/C=c2\\sc3nc(C45CC6CC(CC(C6)C4)C5)nn3c2=O)ccc1O"}, {"compound_id": "LB-D743B5F0CCBD", "smiles": "CN1C/C(=C\\c2cccs2)C2=NN(c3ccccc3)C(c3cccs3)C2C1"}, {"compound_id": "LB-60310D174E6D", "smiles": "CN1C/C(=C\\c2ccc(Br)s2)C2=NN(c3ccccc3)C(c3ccc(Br)s3)C2C1"}, {"compound_id": "LB-F8239700B6FD", "smiles": "CN1C/C(=C\\c2ccc(Cl)s2)C2=NN(c3ccccc3)C(c3ccc(Cl)s3)C2C1"}, {"compound_id": "LB-A89DBACDA731", "smiles": "CN1C/C(=C\\c2ccc(F)s2)C2=NN(c3ccccc3)C(c3ccc(F)s3)C2C1"}, {"compound_id": "LB-1BA5F56B7B5D", "smiles": "Cc1ccc(/C=C2\\CN(C)CC3C2=NN(c2ccccc2)C3c2ccc(C)s2)s1"}, {"compound_id": "LB-9CD39B477A9E", "smiles": "CN1C/C(=C\\c2ccc(O)s2)C2=NN(c3ccccc3)C(c3ccc(O)s3)C2C1"}, {"compound_id": "LB-A7CD298E9964", "smiles": "CCc1ccc(/C=C2\\CN(C)CC3C2=NN(c2ccccc2)C3c2ccc(CC)s2)s1"}, {"compound_id": "LB-3E2827321A49", "smiles": "CN1C/C(=C\\c2ccc([N+](=O)[O-])s2)C2=NN(c3ccccc3)C(c3ccc([N+](=O)[O-])s3)C2C1"}, {"compound_id": "LB-0685BC9F232D", "smiles": "Cc1sc(/C=C2\\CN(C)CC3C2=NN(c2ccccc2)C3c2cc(Br)c(C)s2)cc1Br"}, {"compound_id": "LB-C0A41908EE40", "smiles": "Cc1csc(/C=C2\\CN(C)CC3C2=NN(c2ccccc2)C3c2cc(C)cs2)c1"}, {"compound_id": "LB-ABD161A7D528", "smiles": "Cc1sc(/C=C2\\CN(C)CC3C2=NN(c2ccccc2)C3c2cc(F)c(C)s2)cc1F"}, {"compound_id": "LB-6AA3C2DCDBBA", "smiles": "C/C(=C/C(=O)Nc1nccs1)Nc1ccccc1"}, {"compound_id": "LB-E8AA824A1C67", "smiles": "COc1ccc(N/C(C)=C\\C(=O)Nc2nccs2)cc1"}, {"compound_id": "LB-1548827FAA88", "smiles": "C/C(=C/C(=O)Nc1nccs1)Nc1ccc(Cl)cc1"}, {"compound_id": "LB-3A1A1E2B8191", "smiles": "O=C(c1cccs1)c1sc(N2CCOCC2)nc1-c1ccccc1"}, {"compound_id": "LB-F1F6A3119A95", "smiles": "O=C(c1cccs1)c1sc(N2CCOCC2)nc1-c1ccc(F)cc1"}, {"compound_id": "LB-53BB2470A5FB", "smiles": "O=C(c1cccs1)c1sc(N2CCOCC2)nc1-c1ccc(C(F)(F)F)cc1"}, {"compound_id": "LB-AF9B983D497E", "smiles": "N#Cc1ccc(-c2nc(N3CCOCC3)sc2C(=O)c2cccs2)cc1"}, {"compound_id": "LB-BA29518B71D6", "smiles": "Cc1ccc(-c2nc(N3CCOCC3)sc2C(=O)c2cccs2)cc1"}, {"compound_id": "LB-9AE2C13EE9D2", "smiles": "O=C(c1cccs1)c1sc(N2CCOCC2)nc1-c1ccc([N+](=O)[O-])cc1"}, {"compound_id": 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{"compound_id": "LB-798FFB799863", "smiles": "Cc1ccc(-c2cs/c(=N\\C(=O)c3cccs3)n2-c2ccccc2)cc1"}, {"compound_id": "LB-94ED6775564B", "smiles": "O=C(/N=c1\\scc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)c1cccs1"}, {"compound_id": "LB-6295C0468ADD", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1OC"}, {"compound_id": "LB-155F8630AF8F", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccccc2F)n1)c1ccccc1"}, {"compound_id": "LB-2F2655D342A8", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccccc2F)n1)c1ccc(Cl)cc1"}, {"compound_id": "LB-F6A8CEDF89D1", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccccc2F)n1)c1ccc(Br)cc1"}, {"compound_id": "LB-22CEE21C5DF5", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccccc2F)n1)c1ccc(OC)cc1"}, {"compound_id": "LB-D4CA97925BA2", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccccc2F)n1)c1ccccc1OC"}, {"compound_id": "LB-6AAC06246E5E", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(F)cc2)n1)c1ccccc1"}, {"compound_id": "LB-358A3ADB3FEA", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1"}, {"compound_id": "LB-81CF1B152454", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(F)cc2)n1)c1ccc(Br)cc1"}, {"compound_id": "LB-C19BADFACB06", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(F)cc2)n1)c1ccc(OC)cc1"}, {"compound_id": "LB-A48860BAED52", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(F)cc2)n1)c1ccccc1OC"}, {"compound_id": "LB-2E3CB4E2A3DD", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(Br)cc2)n1)c1ccccc1"}, {"compound_id": "LB-6CA94942A749", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(Br)cc2)n1)c1ccc(Cl)cc1"}, {"compound_id": "LB-6F8C655C8D46", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(Br)cc2)n1)c1ccc(Br)cc1"}, {"compound_id": "LB-276A110E6FB2", "smiles": 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{"compound_id": "LB-51D2435F06A5", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc(OC)c2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1"}, {"compound_id": "LB-F06317329E49", "smiles": "Fc1ccc(CSc2nnc(-c3cccs3)n2-c2ccc(Cl)cc2)cc1"}, {"compound_id": "LB-7770DCDFBBF1", "smiles": "COc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1"}, {"compound_id": "LB-3F6D508DE353", "smiles": "COc1cc(C2CC(c3cccc(-n4cnnn4)c3)=NN2C(C)=O)cc(OC)c1OC"}, {"compound_id": "LB-4CAFC8A4F8BF", "smiles": "COc1ccc(C2CC(c3cccc(-n4cnnn4)c3)=NN2C(C)=O)cc1"}, {"compound_id": "LB-4CA89AD1AD23", "smiles": "COc1ccc(C2CC(c3cccc(-n4cnnn4)c3)=NN2C(C)=O)cc1OC"}, {"compound_id": "LB-2041EE49F32E", "smiles": "COc1ccc(C2CC(c3cccc(-n4cnnn4)c3)=NN2)cc1"}, {"compound_id": "LB-191C216FCD0C", "smiles": "COc1ccc(C2CC(c3cccc(-n4cnnn4)c3)=NN2)cc1OC"}, {"compound_id": "LB-6CAB02B361FB", "smiles": "COc1cc(C2CC(c3cccc(-n4cnnn4)c3)=NN2)cc(OC)c1OC"}, {"compound_id": "LB-F37805CABC47", "smiles": "COc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1OC"}, {"compound_id": "LB-A1BC02E41FFD", "smiles": "COc1cc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc(OC)c1OC"}, {"compound_id": "LB-B3E6B88EA0BD", "smiles": "CN(C)c1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1"}, {"compound_id": "LB-A9A5DD705122", "smiles": "O=C(/C=C/c1cccs1)c1cccc(-n2cnnn2)c1"}, {"compound_id": "LB-5EF4B4568970", "smiles": "O=C(/C=C/c1cccnc1)c1cccc(-n2cnnn2)c1"}, {"compound_id": "LB-D4BCD544FBDC", "smiles": "COc1ccc(-c2cc(-c3cccc(-n4cnnn4)c3)no2)cc1"}, {"compound_id": "LB-0532CA4715E5", "smiles": "COc1ccc(-c2cc(-c3cccc(-n4cnnn4)c3)no2)cc1OC"}, {"compound_id": "LB-E6072158CDE9", "smiles": "COc1cc(-c2cc(-c3cccc(-n4cnnn4)c3)no2)cc(OC)c1OC"}, {"compound_id": "LB-1E1D7473BD17", "smiles": "CCOc1ccc2nc(NC(=O)CSc3nnc(Cc4c[nH]c5ccccc45)o3)sc2c1"}, {"compound_id": "LB-2A411BBB05D4", "smiles": "COc1ccccc1/C=C/C1=NNC(S)CC1"}, {"compound_id": "LB-62A39CFF1409", "smiles": "Cc1ccccc1/C=C/C1=NNC(S)CC1"}, {"compound_id": "LB-B1116DC61F56", "smiles": "COc1ccc(/C=C/C2=NN(c3ccc(S(N)(=O)=O)cc3)C(=O)CC2)cc1OC"}, {"compound_id": "LB-1E5369A5F490", "smiles": "NS(=O)(=O)c1ccc(N2N=C(/C=C/c3ccc(Cl)cc3)CCC2=O)cc1"}, {"compound_id": "LB-0517C4EC941E", "smiles": "COc1ccc(/C=C/C2=NN(c3ccc(S(N)(=O)=O)cc3)C(=O)CC2)cc1"}, {"compound_id": "LB-06FF1C1AEDA3", "smiles": "COc1ccccc1/C=C/C1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)CC1"}, {"compound_id": "LB-A9A6FF03B5D8", "smiles": "CS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(Cl)c2Cl)cc1"}, {"compound_id": "LB-088DB8EC5777", "smiles": "CS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1"}, {"compound_id": "LB-2C4076102E9E", "smiles": "CS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(F)c2F)cc1"}, {"compound_id": "LB-0CA11D7B918F", "smiles": "CS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(F)c(F)c2)cc1"}, {"compound_id": "LB-CE2364273D7A", "smiles": "COc1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1"}, {"compound_id": "LB-D909378431CF", "smiles": "COc1ccc(-c2cc(-c3ccc(Br)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1"}, {"compound_id": "LB-99E75628210F", "smiles": "CCOc1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1"}, {"compound_id": "LB-77651E27D38F", "smiles": "CCOc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1"}, {"compound_id": "LB-490E8E6FCB3F", "smiles": "CCOc1ccc(-c2cc(-c3ccc(Br)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1"}, {"compound_id": "LB-D502346A5008", "smiles": "COc1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1OC"}, {"compound_id": "LB-FE1A4D375AFB", "smiles": "COc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1OC"}, {"compound_id": "LB-70F9D65081D6", "smiles": "COc1ccc(-c2cc(-c3ccc(Br)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1OC"}, {"compound_id": "LB-DE2A1BF5AFC3", "smiles": "CS(=O)(=O)c1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1"}, {"compound_id": "LB-76EC682766A7", "smiles": "CS(=O)(=O)c1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1"}, {"compound_id": "LB-FE5BF4F5DF9F", "smiles": "CS(=O)(=O)c1ccc(-c2cc(-c3ccc(Br)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1"}, {"compound_id": "LB-5B1ACE38FADF", "smiles": "NC(=O)N1N=C(c2ccccc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1"}, {"compound_id": "LB-6B968EA03A03", "smiles": "COc1ccc(C2=NN(C(N)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)C2)cc1"}, {"compound_id": "LB-F1A58F907AE7", "smiles": "Cc1ccc(C2=NN(C(N)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)C2)cc1"}, {"compound_id": "LB-CA39488B1905", "smiles": "NC(=O)N1N=C(c2ccc(F)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1"}, {"compound_id": "LB-83ABB4058423", "smiles": "NC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1"}, {"compound_id": "LB-9A4BEED06257", "smiles": "NC(=O)N1N=C(c2ccccc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1"}, {"compound_id": "LB-6EB69CE23B76", "smiles": "Cc1ccc(C2=NN(C(N)=O)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1"}, {"compound_id": "LB-2693C24912D3", "smiles": "NC(=O)N1N=C(c2ccc(F)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1"}, {"compound_id": "LB-BA5CABB1BFE1", "smiles": "COc1ccc(C2=NN(C(N)=O)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1"}, {"compound_id": "LB-9158BB9AB69F", "smiles": "NC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1"}, {"compound_id": "LB-74AA90131C30", "smiles": "NC(=O)N1N=C(c2ccccc2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1"}, {"compound_id": "LB-99EB447DD345", "smiles": "COc1ccc(C2=NN(C(N)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)cc1"}, {"compound_id": "LB-85C0B57883B0", "smiles": "Cc1ccc(C2=NN(C(N)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)cc1"}, {"compound_id": "LB-75E042C5A445", "smiles": "NC(=O)N1N=C(c2ccc(F)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1"}, {"compound_id": "LB-1D2803853444", "smiles": "CC(=O)Oc1cc2oc(-c3ccccc3)cc2cc1-c1c[se]nn1"}, {"compound_id": "LB-9EDFFEF9B574", "smiles": "CC(=O)Oc1cc2oc(-c3cccc(F)c3)cc2cc1-c1c[se]nn1"}, {"compound_id": "LB-D11A45DD35D8", "smiles": "CC(=O)Oc1cc2oc(-c3ccc(F)cc3)cc2cc1-c1c[se]nn1"}, {"compound_id": "LB-A179DB52ED33", "smiles": "CC(=O)Oc1cc2oc(-c3cccc(Cl)c3)cc2cc1-c1c[se]nn1"}, {"compound_id": "LB-3AADE715E239", "smiles": "CC(=O)Oc1cc2oc(-c3ccc(C)cc3)cc2cc1-c1c[se]nn1"}, {"compound_id": "LB-98E3F0811104", "smiles": "COc1ccc(-c2cc3cc(-c4c[se]nn4)c(OC(C)=O)cc3o2)cc1"}, {"compound_id": "LB-25409800D8E1", "smiles": "NC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1"}, {"compound_id": "LB-849079DF8EF8", "smiles": "CCCCNc1cc(C(=O)n2nc(C)cc2-c2ccccc2)cc(S(N)(=O)=O)c1Oc1ccccc1"}, {"compound_id": "LB-63CCD2828F0B", "smiles": "CCCCNc1cc(C(=O)n2nc(C)cc2C)cc(S(N)(=O)=O)c1Oc1ccccc1"}, {"compound_id": "LB-8DE4F0B82041", "smiles": "CCCCNc1cc(-c2n[nH]c(=S)o2)cc(S(N)(=O)=O)c1Oc1ccccc1"}, {"compound_id": "LB-50A11C28B872", "smiles": "CCCCNc1cc(C(=O)N2N=C(C)CC2=O)cc(S(N)(=O)=O)c1Oc1ccccc1"}, {"compound_id": "LB-17C6217F5BD3", "smiles": "CCCCNc1cc(C(=O)N/N=c2\\scc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc(S(N)(=O)=O)c1Oc1ccccc1"}, {"compound_id": "LB-28C6F98C265C", "smiles": "CCCCNc1cc(C(=O)N/N=c2\\scc(-c3ccc(C)cc3)n2-c2ccccc2)cc(S(N)(=O)=O)c1Oc1ccccc1"}, {"compound_id": "LB-AF34032068AE", "smiles": "CCCCNc1cc(C(=O)N/N=c2\\scc(-c3ccc(OC)cc3)n2-c2ccccc2)cc(S(N)(=O)=O)c1Oc1ccccc1"}, {"compound_id": "LB-CFD794748F7A", "smiles": "C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\\NC(=O)c1cc(NCCCC)c(Oc2ccccc2)c(S(N)(=O)=O)c1"}, {"compound_id": "LB-F3107958CE05", "smiles": "C=CCn1c(-c2ccc(C)cc2)cs/c1=N\\NC(=O)c1cc(NCCCC)c(Oc2ccccc2)c(S(N)(=O)=O)c1"}, {"compound_id": "LB-71DF6D598346", "smiles": "C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\\NC(=O)c1cc(NCCCC)c(Oc2ccccc2)c(S(N)(=O)=O)c1"}, {"compound_id": "LB-56E89EE8B36F", "smiles": "CCCCNc1cc(C(=O)N/N=c2\\scc(-c3ccc(Cl)cc3)n2-c2ccc(Br)cc2)cc(S(N)(=O)=O)c1Oc1ccccc1"}, {"compound_id": "LB-B87133BFABCB", "smiles": "CCCCNc1cc(C(=O)N/N=c2\\scc(-c3ccc(C)cc3)n2-c2ccc(Br)cc2)cc(S(N)(=O)=O)c1Oc1ccccc1"}, {"compound_id": "LB-F87E3A13806A", "smiles": "CCCCNc1cc(C(=O)N/N=c2\\scc(-c3ccc(OC)cc3)n2-c2ccc(Br)cc2)cc(S(N)(=O)=O)c1Oc1ccccc1"}, {"compound_id": "LB-44981DFBDDC9", "smiles": "CCCCNc1cc(-c2n[nH]c(=S)n2-c2ccccc2)cc(S(N)(=O)=O)c1Oc1ccccc1"}, {"compound_id": "LB-5FDB4C844A1F", "smiles": "CCCCNc1cc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)cc(S(N)(=O)=O)c1Oc1ccccc1"}, {"compound_id": "LB-F61D51FD0011", "smiles": "C=CCc1ccc(-n2c(-c3cc(NCCCC)c(Oc4ccccc4)c(S(N)(=O)=O)c3)n[nH]c2=S)cc1"}, {"compound_id": "LB-ED5B210A2BA4", "smiles": "O=Cc1cn(-c2ccccc2)nc1-c1ccccc1"}, {"compound_id": "LB-BE62FBC25E40", "smiles": "O=Cc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Br)cc1"}, {"compound_id": "LB-9D762B387BFA", "smiles": "NS(=O)(=O)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)cc2C=O)cc1"}, {"compound_id": "LB-C65173E966F1", "smiles": "CS(=O)(=O)c1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C=O)cc1"}, {"compound_id": "LB-6A829767B150", "smiles": "NS(=O)(=O)c1ccc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1"}, {"compound_id": "LB-FF689478A9D8", "smiles": "CS(=O)(=O)c1ccc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1"}, {"compound_id": "LB-22076E6ACC1A", "smiles": "NS(=O)(=O)c1ccc(C(=O)OCCn2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1"}, {"compound_id": "LB-420F95754323", "smiles": "CS(=O)(=O)c1ccc(C(=O)OCCn2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1"}, {"compound_id": "LB-A0EACD2EBB90", "smiles": "CCC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C"}, {"compound_id": "LB-252CFCF416AE", "smiles": "Cc1c(C(=O)/C=C/c2ccccc2)nnn1-c1ccc(S(N)(=O)=O)cc1"}, {"compound_id": 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{"compound_id": "LB-88CE79BA9586", "smiles": "O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=Cc1cccs1"}, {"compound_id": "LB-EDC6E7F78373", "smiles": "O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=Cc1ccco1"}, {"compound_id": "LB-78C3BA392537", "smiles": "O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=C1C(=O)Nc2ccccc21"}, {"compound_id": "LB-8A07CDD5C7CA", "smiles": "O=C(CNc1ncnc2sc3c(c12)CCCC3)NNC(=O)Nc1ccccc1"}, {"compound_id": "LB-84080E11D9B7", "smiles": "CCCCOc1nnc(CNc2ncnc3sc4c(c23)CCCC4)o1"}, {"compound_id": "LB-B08A87896B2B", "smiles": "CC1=NN(C(=O)CNc2ncnc3sc4c(c23)CCCC4)C(C)(O)C1"}, {"compound_id": "LB-F608C553A6A4", "smiles": "CC1(O)CC(c2ccccc2)=NN1C(=O)CNc1ncnc2sc3c(c12)CCCC3"}, {"compound_id": "LB-DD5535B41728", "smiles": "O=C(O)/C=C\\C(=O)NNC(=O)CNc1ncnc2sc3c(c12)CCCC3"}, {"compound_id": "LB-3B9A92AA73CE", "smiles": "NNC(=O)CNc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3"}, {"compound_id": "LB-C2FC6F5D3E5D", "smiles": "Nc1c(C(=O)N/N=C/c2ccccc2)cnn1-c1ccc(S(N)(=O)=O)cc1"}, {"compound_id": "LB-4BE011239122", "smiles": 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