Spaces:
Running
Running
File size: 32,610 Bytes
db137bd | 1 | {"board": "BACE1", "n": 278, "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-E4D604A89CDB", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2cc(C#N)nc2C(N)=N1"}, {"compound_id": "LB-89A8A53C81A5", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)Cn2c(C#N)cnc2C(N)=N1"}, {"compound_id": "LB-7D60639A2196", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)Cn2c(C#N)cnc2C(N)=N1"}, {"compound_id": "LB-0CE44B6C74CC", "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)Cn4c(C#N)cnc4C(N)=N3)c2)cn1"}, {"compound_id": "LB-225A64E39216", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1"}, {"compound_id": "LB-B19DBA18D9A3", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1"}, {"compound_id": "LB-90D85F782DE8", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1"}, {"compound_id": "LB-63AB09542079", "smiles": "Cc1nc(C(=O)Nc2ccc(F)c([C@]3(C)Cn4nc(C#N)cc4C(N)=N3)c2)co1"}, {"compound_id": "LB-D38F2C0858E2", "smiles": "C[C@@]1(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1"}, {"compound_id": "LB-0006132DA17B", "smiles": "C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1"}, {"compound_id": "LB-A055EC769DC4", "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)Cn4nc(C#N)cc4C(N)=N3)c2)cn1"}, {"compound_id": "LB-CE51E5FBAA91", "smiles": "CC1c2cc(Oc3ccccc3)ccc2N=C(N)N1CCCC(=O)N(Cc1cnn(C)c1)C1CCCCC1"}, {"compound_id": "LB-E5261A0FCE71", "smiles": "Cn1cc(CN(C(=O)CCCN2C(N)=Nc3ccc(Oc4ccccc4)cc3C2CC2CCCCC2)C2CCCCC2)cn1"}, {"compound_id": "LB-FFA63CEC8875", "smiles": "Cn1c(N/N=C/c2cccc(Cl)c2Cl)nc2ccccc2c1=O"}, {"compound_id": "LB-DE12169E34E6", "smiles": "Cn1c(N/N=C/c2ccc(O)cc2O)nc2ccccc2c1=O"}, {"compound_id": "LB-450DEF6F7C3B", "smiles": "Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4cc(F)c(Cl)cc4C(F)(F)F)O2)C3=O)cn1"}, {"compound_id": "LB-9AEA07565CD7", "smiles": "COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4cc(OC)cc(OC)c4)cc23)cc(OC)c1"}, {"compound_id": "LB-6A76DC933FFA", "smiles": "COc1cc2oc(C(=O)Nc3cccc(CN(C)Cc4ccccc4)c3)cc(=O)c2cc1OC"}, {"compound_id": "LB-7F8E8091EC9C", "smiles": "O=C(OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1"}, {"compound_id": "LB-FE83A578696D", "smiles": "O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccc2nc3n(c(=O)c2c1)CCC3"}, {"compound_id": "LB-1FE489746E22", "smiles": "Cc1cc2nc(-c3cnc(N)s3)c(-c3cnc(N)s3)nc2cc1C"}, {"compound_id": "LB-A106A39FF433", "smiles": "CC1(C)C(=N)N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O"}, {"compound_id": "LB-2C70CF700DAE", "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@@](C)(CF)C(=N)N3)c2)cn1"}, {"compound_id": "LB-D9AAAC2ACE5F", "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@](C)(CF)C(=N)N3)c2)cn1"}, {"compound_id": "LB-42D7740A7A07", "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N3)c2)cn1"}, {"compound_id": "LB-EBAE45B6B739", "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@](C)(C(F)F)C(=N)N3)c2)cn1"}, {"compound_id": "LB-B2B590E480BA", "smiles": "C[C@]1(CF)C(=N)N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O"}, {"compound_id": "LB-A9C13CBEFD40", "smiles": "C[C@@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)[C@](C)(CF)C(=N)N1"}, {"compound_id": "LB-52A9D2AB2275", "smiles": "C[C@@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N1"}, {"compound_id": "LB-6A8869F17D5D", "smiles": "C[C@@]1(C(F)F)C(=N)N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O"}, {"compound_id": "LB-6946509BA4C5", "smiles": "Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@@](C)(CF)C(=N)N2)n1"}, {"compound_id": "LB-03834FC96E5F", "smiles": "Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@](C)(CF)C(=N)N2)n1"}, {"compound_id": "LB-2FE1511D7848", "smiles": "Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N2)n1"}, {"compound_id": "LB-00317C48F31D", "smiles": "Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@](C)(C(F)F)C(=N)N2)n1"}, {"compound_id": "LB-B1D55DEE0AB0", "smiles": "C[C@@]1(c2cc(-c3ccc(Cl)cn3)ccc2F)CCC2(CC2)C(N)=N1"}, {"compound_id": "LB-020E12A3CAAC", "smiles": "C[C@@]1(c2cc(-c3ccc(Cl)cn3)ccc2F)C[C@@H]2C[C@@H]2C(N)=N1"}, {"compound_id": "LB-09D5693AF70E", "smiles": "CC1CC[C@@](CF)(c2cc(-c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N"}, {"compound_id": "LB-FEC6A1B11F55", "smiles": "COc1cnc(-c2ccc(F)c([C@]3(C)CC[C@@](C)(C#N)C(N)=N3)c2)cn1"}, {"compound_id": "LB-63D7169279D3", "smiles": "COc1cnc(-c2ccc(F)c([C@]3(CF)CC[C@@](C)(C#N)C(N)=N3)c2)cn1"}, {"compound_id": "LB-D6D154B0E341", "smiles": "COc1cnc(-c2ccc(F)c([C@]3(CF)CC[C@](C)(C#N)C(N)=N3)c2)cn1"}, {"compound_id": "LB-EBC49871027B", "smiles": "COc1cnc(-c2ccc(F)c([C@]3(C(F)F)CC[C@@](C)(C#N)C(N)=N3)c2)cn1"}, {"compound_id": "LB-1E68F9C36C30", "smiles": "CN(C)C(=O)[C@]1(C)CC[C@@](CF)(c2cc(-c3ccc(F)cn3)ccc2F)N=C1N"}, {"compound_id": "LB-3EA682758042", "smiles": "CN(C)S(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(-c3ccc(F)cn3)ccc2F)N=C1N"}, {"compound_id": "LB-976F8A6D86A7", "smiles": "COc1cnc(-c2ccc(F)c([C@]3(C)CC[C@@](C)(S(C)(=O)=O)C(N)=N3)c2)cn1"}, {"compound_id": "LB-678FD4F63753", "smiles": "C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2nc(-c3cnc(OCF)cn3)ccc2F)N=C1N"}, {"compound_id": "LB-97DF56E5FAA0", "smiles": "C[C@@]1(c2cc(-c3cc4c(cn3)OC(F)(F)O4)ccc2F)CC[C@@](C)(S(=O)(=O)C(F)(F)F)C(N)=N1"}, {"compound_id": "LB-63B21743A01F", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CC[C@@](CF)(S(C)(=O)=O)C(N)=N1"}, {"compound_id": "LB-552A8FDEFAA5", "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)[C@](C)(S(C)(=O)=O)C[C@@H]3F)c2)cn1"}, {"compound_id": "LB-639CA23BA275", "smiles": "C[C@@]1(c2nc(-c3ccc(F)cn3)cs2)CC[C@@](C)(S(C)(=O)=O)C(N)=N1"}, {"compound_id": "LB-B99F5790A91D", "smiles": "C[C@@]1(c2cc(-c3cnc(OCF)cn3)ccc2F)CCC(F)(F)C(N)=N1"}, {"compound_id": "LB-1E2C11E74B78", "smiles": "NC1=N[C@](CF)(c2cc(-c3cnc(OCF)cn3)ccc2F)CCC1(F)F"}, {"compound_id": "LB-110257E4648F", "smiles": "CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O"}, {"compound_id": "LB-ACFA9AF8046D", "smiles": "COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(OC(C)(C)C)cc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C"}, {"compound_id": "LB-9D6CD64D057F", "smiles": "CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N1CCC[C@H]1C(=O)O"}, {"compound_id": "LB-FA977F069B0B", "smiles": "COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C"}, {"compound_id": "LB-0AFBE5E96854", "smiles": "CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCOCCOCCn1cc(CNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23C=Cc2cc([N+](=O)[O-])ccc2O3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C(CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23CCc2cc([N+](=O)[O-])ccc2O3)nn1"}, {"compound_id": "LB-ECBA124D3291", "smiles": "CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCCOCCOCCn1cc(CNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23C=Cc2cc([N+](=O)[O-])ccc2O3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C(CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23CCc2cc([N+](=O)[O-])ccc2O3)nn1"}, {"compound_id": "LB-D227A9D6F2C6", "smiles": "CC(C)(C)OC(=O)Nc1ccc(O)c(C(=O)NCCCN2CCCCC2)c1"}, {"compound_id": "LB-2970BA4F72E6", "smiles": "CC1CCCCN1CCCNC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1O"}, {"compound_id": "LB-70778DA68355", "smiles": "CC(=O)Nc1c(Cl)cc(C/N=C(\\N)NC(=O)Cn2ccc3ccc(C#N)cc32)cc1Cl"}, {"compound_id": "LB-D53D32729251", "smiles": "Nc1nc(-c2cccc(OCc3ccccc3)c2)cc(-c2ccc(Cl)cc2Cl)n1"}, {"compound_id": "LB-93B9E031E68E", "smiles": "O=[N+]([O-])c1ccc(-n2cc(COc3ccc(/C=N/Nc4nnc(-c5ccccc5)c(-c5ccccc5)n4)cc3)nn2)cc1"}, {"compound_id": "LB-28C6FF202DB7", "smiles": "C(=N/Nc1nnc(-c2cccs2)c(-c2cccs2)n1)\\c1cc2ccccc2[nH]1"}, {"compound_id": "LB-3164DECF449E", "smiles": "N=C(Nc1cnc(F)c(F)c1)Nc1cnc(F)c(F)c1"}, {"compound_id": "LB-439A57054145", "smiles": "C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3F)ccc2F)C=C(CF)OC(N)=N1"}, {"compound_id": "LB-E50478684734", "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C=C(CF)OC(N)=N3)c2)c(C)n1"}, {"compound_id": "LB-2E2090F251A0", "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C=C(CF)OC(N)=N3)c2)nc1"}, {"compound_id": "LB-30C37F43616B", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)C=C(CF)OC(N)=N1"}, {"compound_id": "LB-2A4338C5BA50", "smiles": "CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccccc1"}, {"compound_id": "LB-4B51A365DE7C", "smiles": "CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccccc1Cl"}, {"compound_id": "LB-DD72093C70E4", "smiles": "CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccc(Cl)cc1"}, {"compound_id": "LB-76E6661410DE", "smiles": "CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccc(F)cc1"}, {"compound_id": "LB-59A26D8E5CFF", "smiles": "CN(CCOCCn1c2ccccc2c2ccccc21)C(CCN)C(=O)NCc1ccccc1"}, {"compound_id": "LB-6D6AF77C3076", "smiles": "CN(CC/C=C/c1ccccc1-c1ccc(Cl)cc1Cl)C(CCN)C(=O)NCc1ccccc1"}, {"compound_id": "LB-1A7E7F12BA92", "smiles": "CN(CCC=C1c2ccccc2-c2ccccc21)C(CCO)C(=O)NCc1ccccc1"}, {"compound_id": "LB-C2D9854A585C", "smiles": "CN(CCC=C1c2ccccc2-c2ccccc21)C(CCO)C(=O)NCc1ccc(Cl)cc1"}, {"compound_id": "LB-BD292835C7BF", "smiles": "CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCN)C(=O)NCc1ccccc1"}, {"compound_id": "LB-E977BAE92A66", "smiles": "CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCN)C(=O)NCc1ccccc1Cl"}, {"compound_id": "LB-D3361E0941D1", "smiles": "CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCN)C(=O)NCc1ccc(Cl)cc1"}, {"compound_id": "LB-855E53AC9CA4", "smiles": "CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCN)C(=O)NCc1ccc(F)cc1"}, {"compound_id": "LB-8C852307D3E4", "smiles": "Cc1ccc(CNC(=O)C(CCN)N(C)CCC=C2c3ccccc3CCc3ccccc32)cc1"}, {"compound_id": "LB-DF8EB2FF8E3A", "smiles": "O=C(NCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(-c2ccc(Cl)cc2)on1"}, {"compound_id": "LB-0FB61C424105", "smiles": "N=c1oc2ccccc2cc1C(=O)Nc1cc(Br)ccc1N1CCN(Cc2ccc(F)cc2)CC1"}, {"compound_id": "LB-CC736BE695E7", "smiles": "FC(F)(F)c1ccc(-c2nnc(CNC3CCN(Cc4ccccc4)C3)o2)cc1"}, {"compound_id": "LB-67A9A0E296B1", "smiles": "CC(C)=CC(O)C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12"}, {"compound_id": "LB-5D5271174E5B", "smiles": "O=c1cc(OCCCN2CCC(NCc3ccc(F)c(F)c3)CC2)c2ccc(-c3cccnc3)cc2o1"}, {"compound_id": "LB-04C1A93423EA", "smiles": "O=c1cc(OCCCNC2CCN(Cc3ccccc3)CC2)c2ccc(-c3cccnc3)cc2o1"}, {"compound_id": "LB-9525F79DA34D", "smiles": "CCCN1CCCCOc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O"}, {"compound_id": "LB-BA9E6FD7C246", "smiles": "COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCNC(=O)c3cccc(c3)C(=O)N2)c1"}, {"compound_id": "LB-2F64CF274F71", "smiles": "COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCN(C)C(=O)c3cccc(c3)C(=O)N2)c1"}, {"compound_id": "LB-A56ABD7D9956", "smiles": "COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCN(CCC(F)(F)F)C(=O)c3cccc(c3)C(=O)N2)c1"}, {"compound_id": "LB-0A05B68571E6", "smiles": "COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCN(CC(C)(C)C)C(=O)c3cccc(c3)C(=O)N2)c1"}, {"compound_id": "LB-A16D52159F25", "smiles": "COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCN(CCN(C)C)C(=O)c3cccc(c3)C(=O)N2)c1"}, {"compound_id": "LB-A8DA281714B2", "smiles": "CCCN1CCCCCOc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O"}, {"compound_id": "LB-B6350E86BD3F", "smiles": "CCCN1CCOc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O"}, {"compound_id": "LB-AF3EB1D347C7", "smiles": "CCCN1CCOCCc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O"}, {"compound_id": "LB-FEC1A06E1D8C", "smiles": "CCCN1CCCCc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O"}, {"compound_id": "LB-01EFDBFFF712", "smiles": "CCCN1CCCCCc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O"}, {"compound_id": "LB-35B5B99E68D3", "smiles": "O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc([N+](=O)[O-])cc1"}, {"compound_id": "LB-E1E9275C1E6C", "smiles": "O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc([N+](=O)[O-])cc1Cl"}, {"compound_id": "LB-9ABA8DDF01EA", "smiles": "O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1cc(Br)cc(Br)c1"}, {"compound_id": "LB-976D4E65B6BD", "smiles": "N#Cc1ccccc1NC(=O)Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O"}, {"compound_id": "LB-F28714B3CDE4", "smiles": "O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(Cl)cc1"}, {"compound_id": "LB-35AD56E2662D", "smiles": "O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(Br)cc1"}, {"compound_id": "LB-4F20D50B4FBD", "smiles": "O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1cccc(Cl)c1"}, {"compound_id": "LB-A25392E0C3A8", "smiles": "O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(F)cc1"}, {"compound_id": "LB-CD7C21B5D359", "smiles": "O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(O)cc1"}, {"compound_id": "LB-1054BD4416D0", "smiles": "O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccccc1O"}, {"compound_id": "LB-862673B1840A", "smiles": "COc1cc(NC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)cc(OC)c1OC"}, {"compound_id": "LB-CB61679E7762", "smiles": "COc1cc(NC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)cc(OC)c1"}, {"compound_id": "LB-E8E56A2DDDAF", "smiles": "O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1cccc([N+](=O)[O-])c1"}, {"compound_id": "LB-DDC71EAC1C91", "smiles": "O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccccc1Cl"}, {"compound_id": "LB-F7CC1895C3EA", "smiles": "O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccccc1[N+](=O)[O-]"}, {"compound_id": "LB-700092FBCC41", "smiles": "N#Cc1cccc(NC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)c1"}, {"compound_id": "LB-A45FD7D351D2", "smiles": "Cc1ccccc1NC(=O)Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O"}, {"compound_id": "LB-25486F201451", "smiles": "O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(F)cc1F"}, {"compound_id": "LB-FFC1E421C32B", "smiles": "COc1cc2ncnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2cc1OC"}, {"compound_id": "LB-EBDE31753E19", "smiles": "COc1cc2ncnc(N3CCN(Cc4ccccc4)CC3)c2cc1OC"}, {"compound_id": "LB-E60BD0E1E1FA", "smiles": "COc1cc2ncnc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2cc1OC"}, {"compound_id": "LB-36DCBA15F963", "smiles": "COc1cc2ncnc(N3CCN(c4ccccc4)CC3)c2cc1OC"}, {"compound_id": "LB-C9B6048AEACA", "smiles": "COc1cc2ncnc(N3CCN(c4ccccn4)CC3)c2cc1OC"}, {"compound_id": "LB-AE235603B150", "smiles": "COc1cc2ncnc(N3CCN(Cc4ccc(Cl)cc4)CC3)c2cc1OC"}, {"compound_id": "LB-DA353384CD75", "smiles": "COc1cc2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2cc1OC"}, {"compound_id": "LB-57B857A46D5D", "smiles": "COc1cc2ncnc(N3CCN(Cc4ccc(F)cc4)CC3)c2cc1OC"}, {"compound_id": "LB-9476CD9EB72C", "smiles": "COc1cc2ncnc(N3CCN(Cc4ccc(C)cc4)CC3)c2cc1OC"}, {"compound_id": "LB-58B8A97DDFA7", "smiles": "COc1cc2ncnc(N3CCN(C)CC3)c2cc1OC"}, {"compound_id": "LB-67ED64C7ED12", "smiles": "COc1cc2ncnc(N3CCN(C(C)=O)CC3)c2cc1OC"}, {"compound_id": "LB-04D91E04FFF8", "smiles": "COc1cc2ncnc(N3CCN(c4ccc(C)cc4)CC3)c2cc1OC"}, {"compound_id": "LB-4AE73047224A", "smiles": "COc1cc2ncnc(N3CCN(c4ccc(Br)cc4)CC3)c2cc1OC"}, {"compound_id": "LB-03B63C304953", "smiles": "COc1cc2ncnc(N3CCN(c4ccccc4[N+](=O)[O-])CC3)c2cc1OC"}, {"compound_id": "LB-5CB4D8C4CFCB", "smiles": "CC1c2cc(Oc3ccccc3)ccc2N=C(N)N1CCCC(=O)N(Cc1ccnn1C)C1CCCCC1"}, {"compound_id": "LB-4188BAE00FE4", "smiles": "c1ccc(CN2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1"}, {"compound_id": "LB-6E013785913B", "smiles": "FC(F)(F)c1ccc(-c2nnc(NC3CCN(Cc4ccccc4)CC3)o2)cc1"}, {"compound_id": "LB-5242DAFEC476", "smiles": "COc1cc2cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)[nH]c2cc1OC"}, {"compound_id": "LB-915CE6304A00", "smiles": "C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O"}, {"compound_id": "LB-1A6D3F05F699", "smiles": "NC1=N[C@]2(c3cc(/C=C(\\F)c4ccc(Cl)cn4)ccc3F)CN(c3ncc(F)cn3)C[C@@H]2CS1"}, {"compound_id": "LB-1BE7F05D9BCA", "smiles": "NC1=N[C@@]2(c3cc(/C=C(\\F)c4ccc(Cl)cn4)ccc3F)CN(c3ncc(F)cn3)C[C@H]2CS1"}, {"compound_id": "LB-E30E673A4AEE", "smiles": "N#Cc1ccc(/C(F)=C/c2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)nc1"}, {"compound_id": "LB-E7D2B40511AB", "smiles": "N#Cc1ccc(/C(F)=C/c2ccc(F)c([C@@]34CN(c5ncc(F)cn5)C[C@@H]3CSC(N)=N4)c2)nc1"}, {"compound_id": "LB-05249EC6FE8F", "smiles": "NC1=N[C@]2(c3cc(/C=C(\\F)c4ccc(Cl)cn4)ccc3F)COC[C@@H]2CS1"}, {"compound_id": "LB-5431ED374479", "smiles": "NC1=N[C@@]2(c3cc(/C=C(\\F)c4ccc(Cl)cn4)ccc3F)COC[C@H]2CS1"}, {"compound_id": "LB-E79017463944", "smiles": "N#Cc1ccc(/C(F)=C/c2ccc(F)c([C@@]34COC[C@@H]3CSC(N)=N4)c2)nc1"}, {"compound_id": "LB-E4C49A0DA2FD", "smiles": "N#Cc1ccc(/C(F)=C/c2ccc(F)c([C@]34COC[C@H]3CSC(N)=N4)c2)nc1"}, {"compound_id": "LB-CCF4A9911AF9", "smiles": "NC1=N[C@@]2(c3cc(/C=C(\\F)c4cnc(Cl)cn4)ccc3F)CN(c3ncc(F)cn3)C[C@H]2CS1"}, {"compound_id": "LB-475B85AE596F", "smiles": "C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]34CN(c5ncc(F)cn5)C[C@@H]3CSC(N)=N4)c2)cn1"}, {"compound_id": "LB-00314F0A5B4A", "smiles": "Cc1noc(COc2cnc(/C(F)=C/c3ccc(F)c([C@@]45CN(c6ncc(F)cn6)C[C@@H]4CSC(N)=N5)c3)cn2)n1"}, {"compound_id": "LB-19B138D3D764", "smiles": "N#Cc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1"}, {"compound_id": "LB-0C170C6E818A", "smiles": "NC1=N[C@@]2(c3cc(/C=C(\\F)c4cnc(OCC(F)(F)CF)cn4)ccc3F)CN(c3ncc(F)cn3)C[C@H]2CS1"}, {"compound_id": "LB-053F87C5D8B0", "smiles": "NC1=N[C@@]2(c3cc(/C=C(\\F)c4cnc(OCC(F)F)cn4)ccc3F)CN(c3ncc(F)cn3)C[C@H]2CS1"}, {"compound_id": "LB-CE2DA2526974", "smiles": "COC[C@H](C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1"}, {"compound_id": "LB-816BFC60CD40", "smiles": "C#C[C@H](C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1"}, {"compound_id": "LB-C72A074A2F97", "smiles": "C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(C(=O)OC(C)(C)C)C[C@H]3CSC(N)=N4)c2)cn1"}, {"compound_id": "LB-E1906F348F36", "smiles": "CC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(NC(=O)c3ccccc3)=N4)c2)cn1"}, {"compound_id": "LB-70C3289E0535", "smiles": "C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(C(C)=O)C[C@H]3CSC(N)=N4)c2)cn1"}, {"compound_id": "LB-AB5BCF1873E6", "smiles": "C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(C(=O)CC(F)(F)F)C[C@H]3CSC(N)=N4)c2)cn1"}, {"compound_id": "LB-9C0E49C554D0", "smiles": "C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(c5ncccn5)C[C@H]3CSC(N)=N4)c2)cn1"}, {"compound_id": "LB-E201EFF1C1D9", "smiles": "C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(C(=O)OC)C[C@H]3CSC(N)=N4)c2)cn1"}, {"compound_id": "LB-A4B9BD9C3100", "smiles": "C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(C(=O)CC)C[C@H]3CSC(N)=N4)c2)cn1"}, {"compound_id": "LB-13EA50B38E62", "smiles": "C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(C(=O)OCC)C[C@H]3CSC(N)=N4)c2)cn1"}, {"compound_id": "LB-3D8E494F3EAE", "smiles": "C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(C(=O)OC(C)C)C[C@H]3CSC(N)=N4)c2)cn1"}, {"compound_id": "LB-AADDF48503AF", "smiles": "N#Cc1ccc(/C(F)=C/c2ccc(F)c([C@@]34CO[C@@H](C(F)(F)F)[C@@H]3CSC(N)=N4)c2)nc1"}, {"compound_id": "LB-158C61D08EB6", "smiles": "N#Cc1ccc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](C(F)(F)F)[C@H]3CSC(N)=N4)c2)nc1"}, {"compound_id": "LB-94627E50C993", "smiles": "C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](C(F)(F)F)[C@H]3CSC(N)=N4)c2)cn1"}, {"compound_id": "LB-3A66AE7EC129", "smiles": "N#Cc1cnc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](C(F)(F)F)[C@H]3CSC(N)=N4)c2)cn1"}, {"compound_id": "LB-6E2002B11000", "smiles": "NC1=N[C@@]2(c3cc(/C=C(\\F)c4ccc(OC(F)(F)F)cn4)ccc3F)CO[C@H](C(F)(F)F)[C@H]2CS1"}, {"compound_id": "LB-A69FD3EC6B55", "smiles": "COc1nc(N2C[C@H]3CSC(N)=N[C@@]3(c3cc(/C=C(\\F)c4ccc(C#N)cn4)ccc3F)C2)nc(C)c1F"}, {"compound_id": "LB-EF53650ACAEC", "smiles": "N#Cc1ccc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](CF)[C@H]3CSC(N)=N4)c2)nc1"}, {"compound_id": "LB-7F8BC40E4B7A", "smiles": "NC1=N[C@@]2(c3cc(/C=C(\\F)c4ccc(F)cn4)ccc3F)CO[C@H](C(F)(F)F)[C@H]2CS1"}, {"compound_id": "LB-CF0645DF7D51", "smiles": "N#Cc1ccc(/C(F)=C/c2ccc(F)c([C@@]34CO[C@@H](CF)[C@@H]3CSC(N)=N4)c2)nc1"}, {"compound_id": "LB-F2A86B43E8E3", "smiles": "COc1nc(N2C[C@H]3CSC(N)=N[C@@]3(c3cc(/C=C(\\F)c4ccc(C#N)cn4)ccc3F)C2)ncc1F"}, {"compound_id": "LB-20203381FF9F", "smiles": "N#Cc1ccc(/C(F)=C/c2ccc(F)c([C@]34CN(c5ncccn5)C[C@H]3CSC(N)=N4)c2)nc1"}, {"compound_id": "LB-5B9C4F7DC0C9", "smiles": "COc1cnc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](C(F)(F)F)[C@H]3CSC(N)=N4)c2)cn1"}, {"compound_id": "LB-250907B3B2D6", "smiles": "NC1=N[C@@]2(c3cc(/C=C(\\F)c4ncc(C(F)(F)F)cc4Cl)ccc3F)CO[C@H](C(F)(F)F)[C@H]2CS1"}, {"compound_id": "LB-21AA56FD209A", "smiles": "Cc1cc(C#N)cnc1/C(F)=C/c1ccc(F)c([C@]23CO[C@H](C(F)(F)F)[C@H]2CSC(N)=N3)c1"}, {"compound_id": "LB-964B8C8BD733", "smiles": "NC1=N[C@@]2(c3cc(/C=C(\\F)c4ccc(C(F)(F)F)cn4)ccc3F)CO[C@H](C(F)(F)F)[C@H]2CS1"}, {"compound_id": "LB-38AF9CA6B68A", "smiles": "N#Cc1cnc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](C(F)(F)F)[C@H]3CSC(N)=N4)c2)c(Cl)c1"}, {"compound_id": "LB-9FD5294F8E76", "smiles": "N#Cc1ccc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](C(F)(F)F)[C@H]3COC(N)=N4)c2)nc1"}, {"compound_id": "LB-8FD00070F665", "smiles": "N#Cc1ccc(/C(F)=C/c2ccc(F)c([C@@]34CO[C@@H](C(F)(F)F)[C@@H]3COC(N)=N4)c2)nc1"}, {"compound_id": "LB-AFFE573F7206", "smiles": "N#Cc1ccc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](C(F)F)[C@H]3CSC(N)=N4)c2)nc1"}, {"compound_id": "LB-2FCDC479DCBF", "smiles": "N#Cc1ccc(/C(F)=C/c2ccc(F)c([C@@]34CO[C@@H](C(F)F)[C@@H]3CSC(N)=N4)c2)nc1"}, {"compound_id": "LB-665F65D82AF8", "smiles": "NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]2COCC[C@H]2O1"}, {"compound_id": "LB-9098096B16B0", "smiles": "C[C@@H]1C[C@H]2OC(N)=N[C@](CF)(c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F)[C@H]2CO1"}, {"compound_id": "LB-0833850AFC7E", "smiles": "CC[C@@H]1OCC[C@H]2OC(N)=N[C@](CF)(c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F)[C@@H]12"}, {"compound_id": "LB-B7C07AB81484", "smiles": "NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]2[C@H](CF)OCC[C@H]2O1"}, {"compound_id": "LB-4D8FE0908C26", "smiles": "C[C@@H]1OCC[C@H]2OC(N)=N[C@](CF)(c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F)[C@@H]12"}, {"compound_id": "LB-543291F7D402", "smiles": "NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(-n4cncn4)cn3)ccc2F)[C@H]2COCC[C@H]2O1"}, {"compound_id": "LB-882742CAAB46", "smiles": "C[C@@H]1C[C@H]2OC(N)=N[C@](CF)(c3cc(NC(=O)c4cnc(-n5cncn5)cn4)ccc3F)[C@H]2CO1"}, {"compound_id": "LB-7D73AA8FCDBC", "smiles": "C[C@@H]1C[C@H]2OC(N)=N[C@](CF)(c3cc(NC(=O)c4cnc(OCF)cn4)cc(F)c3F)[C@H]2CO1"}, {"compound_id": "LB-BB69F4E04DA9", "smiles": "C[C@@H]1C[C@H]2OC(N)=N[C@](CF)(c3cc(NC(=O)c4cnc(OCF)cn4)ccc3Cl)[C@H]2CO1"}, {"compound_id": "LB-2BDAEA15691F", "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)O[C@@H]4CCOC[C@@H]43)c2)cn1"}, {"compound_id": "LB-BF7471DEC7F3", "smiles": "COc1cnc(C(=O)Nc2ccc(Cl)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H](C)OC[C@@H]43)c2)cn1"}, {"compound_id": "LB-51646B40483F", "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H](C)OC[C@@H]43)c2)cn1"}, {"compound_id": "LB-9A81B776E771", "smiles": "C[C@H]1COC[C@H]2[C@@H]1OC(N)=N[C@]2(CF)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F"}, {"compound_id": "LB-F8DBA0C736F1", "smiles": "C[C@@H]1COC[C@H]2[C@@H]1OC(N)=N[C@]2(CF)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F"}, {"compound_id": "LB-9D6E3E706091", "smiles": "NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(OC(F)F)cn3)ccc2F)[C@H]2COCC[C@H]2O1"}, {"compound_id": "LB-C5FEDEFA257C", "smiles": "NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)[C@H]2COCC[C@H]2O1"}, {"compound_id": "LB-AF95652CD0E2", "smiles": "NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)[C@H]2COCC[C@H]2O1"}, {"compound_id": "LB-5B40B345EFB5", "smiles": "NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(OCC(F)F)cn3)ccc2F)[C@H]2COCC[C@H]2O1"}, {"compound_id": "LB-C14A5AF09C79", "smiles": "NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(OCC4(F)CC4)cn3)ccc2F)[C@H]2COCC[C@H]2O1"}, {"compound_id": "LB-F464BC005A7C", "smiles": "C[C@@H]1C[C@H]2OC(N)=N[C@](CF)(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)[C@H]2CO1"}, {"compound_id": "LB-605DE255E4F8", "smiles": "C[C@@H]1C[C@H]2OC(N)=N[C@](CF)(c3cc(NC(=O)c4cnc(OC(F)F)cn4)ccc3F)[C@H]2CO1"}, {"compound_id": "LB-6A14D2F6A0F0", "smiles": "CC[C@@H]1OCC[C@H]2OC(N)=N[C@](CF)(c3cc(NC(=O)c4cnc(OC(F)F)cn4)ccc3F)[C@@H]12"}, {"compound_id": "LB-AD973D3E4CD3", "smiles": "C[C@@H]1C[C@H]2OC(N)=N[C@](CF)(c3cc(NC(=O)c4ccc(C(F)(F)F)cn4)ccc3F)[C@H]2CO1"}, {"compound_id": "LB-7D831E3084F0", "smiles": "Cc1cc(C(F)(F)F)cnc1C(=O)Nc1ccc(F)c([C@@]2(CF)N=C(N)O[C@@H]3C[C@@H](C)OC[C@@H]32)c1"}, {"compound_id": "LB-AC17112B9EC5", "smiles": "C[C@@H]1C[C@H]2OC(N)=N[C@](CF)(c3cc(NC(=O)c4ncc(C(F)(F)F)cc4Cl)ccc3F)[C@H]2CO1"}, {"compound_id": "LB-8349B049D435", "smiles": "NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(C(F)(F)F)cn3)ccc2F)[C@H]2COCC[C@H]2O1"}, {"compound_id": "LB-67287B87F272", "smiles": "NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)[C@H]2COCC[C@H]2O1"}, {"compound_id": "LB-3D4BAB1B9D3C", "smiles": "NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(C(F)(F)F)cn3)ccc2F)[C@H]2COCC[C@H]2O1"}, {"compound_id": "LB-1B8C01E71855", "smiles": "Cc1cc(C(F)(F)F)cnc1C(=O)Nc1ccc(F)c([C@@]2(CF)N=C(N)O[C@@H]3CCOC[C@@H]32)c1"}, {"compound_id": "LB-E6695700F026", "smiles": "NC1=N[C@](CF)(c2cc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)[C@H]2COCC[C@H]2O1"}, {"compound_id": "LB-82364E0E61BF", "smiles": "CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)O[C@@H]4CCOC[C@@H]43)c2)cn1"}, {"compound_id": "LB-12896B1AE839", "smiles": "NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]2COC3(CC3)C[C@H]2O1"}, {"compound_id": "LB-813F0FCEC9EE", "smiles": "O=c1ccc2ccc(O)cc2o1"}, {"compound_id": "LB-AC1BD7D27722", "smiles": "O=C(O)c1cc2ccc(=O)oc2cc1O"}, {"compound_id": "LB-488E6E4CA1B6", "smiles": "COc1cc2ccc(=O)oc2cc1O"}, {"compound_id": "LB-EC352A77E43A", "smiles": "COc1ccc2ccc(=O)oc2c1"}, {"compound_id": "LB-3BF65089CC26", "smiles": "COc1cc2oc(=O)ccc2cc1O"}, {"compound_id": "LB-7FBFA5430C0B", "smiles": "O=c1ccc2cc(O)c(O)cc2o1"}, {"compound_id": "LB-02B4C87A0CD0", "smiles": "Cc1cc(=O)oc2cc(Oc3ccc(Nc4c5c(nc6cc(Cl)ccc46)CCC5)cc3)ccc12"}, {"compound_id": "LB-12A9A125A1DA", "smiles": "COc1cccc2cc(C(=O)NCc3cnnn3Cc3ccccc3Cl)c(=O)oc12"}, {"compound_id": "LB-655227AC26FF", "smiles": "O=C(NCCCN1CCOCC1)c1cc2ccc(OCc3cn(Cc4cccc(Cl)c4Cl)nn3)cc2oc1=O"}, {"compound_id": "LB-345E98F2875D", "smiles": "COc1cc(Cn2cc(COc3ccc4ccc(=O)oc4c3C(C)=O)nn2)cc(OC)c1"}, {"compound_id": "LB-0B56BD4D761F", "smiles": "O=C(CN1C(=O)S/C(=C\\c2c[nH]c3ccccc23)C1=O)Nc1nc2ccccc2s1"}, {"compound_id": "LB-961DA38F96F1", "smiles": "O=C(CN1C(=O)S/C(=C\\c2c[nH]c3ccccc23)C1=O)Nc1nccs1"}, {"compound_id": "LB-D8406B26E2C8", "smiles": "O=C1S/C(=C\\c2c[nH]c3ccccc23)C(=O)N1CNc1nc(-c2ccccc2)cs1"}, {"compound_id": "LB-50AB367DD088", "smiles": "O=C1S/C(=C\\c2ccccc2)C(=O)N1CNc1nc(-c2cc(Cl)cs2)c(Nc2ccccc2)s1"}, {"compound_id": "LB-12D1DB98BEF9", "smiles": "C/C=C1\\SC(=O)N(CNc2nc(-c3cc(Cl)cs3)c(Nc3ccc(S(N)(=O)=O)cc3)s2)C1=O"}, {"compound_id": "LB-289E5A2BC34A", "smiles": "COc1cc(/C=C/C(=O)Nc2ccc3sc(NCN4C(=O)CSC4=O)nc3c2)ccc1O"}, {"compound_id": "LB-B504869D910A", "smiles": "O=C1S/C(=C\\c2ccccc2)C(=O)N1c1csc(Nc2ccccc2)n1"}, {"compound_id": "LB-E4E7543BAF04", "smiles": "O=C1S/C(=C\\c2c[nH]c3ccccc23)C(=O)N1c1csc(Nc2ccccc2)n1"}, {"compound_id": "LB-F00E12A3FC68", "smiles": "COc1cccc(-c2csc(NC(=O)CSc3nc(N)cc(N)n3)n2)c1"}, {"compound_id": "LB-0F6E74D6FD4E", "smiles": "N=C(N)N1C[C@H](OCc2cccc(-c3ccccc3)c2)C[C@H]1C(=O)Nc1cccc(-c2ccccc2)c1"}, {"compound_id": "LB-0C32C1194833", "smiles": "N=C(N)N1C[C@H](OCc2cccc(-c3ccccc3)c2)C[C@H]1C(=O)Nc1cccc2ccccc12"}, {"compound_id": "LB-FB73F1DC17B5", "smiles": "N=C(N)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1C(=O)Nc1cccc(-c2ccccc2)c1"}, {"compound_id": "LB-8A705A425CB8", "smiles": "N=C(N)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1C(=O)Nc1cccc2ccccc12"}, {"compound_id": "LB-55E90001F85E", "smiles": "Cc1ccccc1-c1cccc(CO[C@@H]2C[C@@H](C(=O)Nc3cccc(-c4ccccc4)c3)N(C(=N)N)C2)c1"}, {"compound_id": "LB-B9AFA20ADAE9", "smiles": "Cc1cccc(-c2cccc(CO[C@@H]3C[C@@H](C(=O)Nc4cccc(-c5ccccc5)c4)N(C(=N)N)C3)c2)c1"}, {"compound_id": "LB-05DBC8F05C30", "smiles": "Cc1ccc(-c2cccc(CO[C@@H]3C[C@@H](C(=O)Nc4cccc(-c5ccccc5)c4)N(C(=N)N)C3)c2)cc1"}, {"compound_id": "LB-CE49FDFF6F63", "smiles": "CC(C)c1cccc(-c2cccc(CO[C@@H]3C[C@@H](C(=O)Nc4cccc(-c5ccccc5)c4)N(C(=N)N)C3)c2)c1"}, {"compound_id": "LB-907F706BAFEE", "smiles": "COc1cccc(-c2cccc(CO[C@@H]3C[C@@H](C(=O)Nc4cccc(-c5ccccc5)c4)N(C(=N)N)C3)c2)c1"}, {"compound_id": "LB-D080E001B5D1", "smiles": "N=C(N)N1C[C@H](OCc2cccc(-c3cccc(Br)c3)c2)C[C@H]1C(=O)Nc1cccc(-c2ccccc2)c1"}, {"compound_id": "LB-8E9B330F9265", "smiles": "N=C(N)N1C[C@H](OCc2cccc(-c3cccc(F)c3)c2)C[C@H]1C(=O)Nc1cccc(-c2ccccc2)c1"}, {"compound_id": "LB-E8F924BAD46E", "smiles": "Cc1cc(C)cc(-c2cccc(CO[C@@H]3C[C@@H](C(=O)Nc4cccc(-c5ccccc5)c4)N(C(=N)N)C3)c2)c1"}, {"compound_id": "LB-2ACA69AE0E60", "smiles": "Cc1cncc(-c2cccc(CO[C@@H]3C[C@@H](C(=O)Nc4cccc(-c5ccccc5)c4)N(C(=N)N)C3)c2)c1"}, {"compound_id": "LB-730A984489C2", "smiles": "Cn1cc(-c2cccc(CO[C@@H]3C[C@@H](C(=O)Nc4cccc(-c5ccccc5)c4)N(C(=N)N)C3)c2)cn1"}, {"compound_id": "LB-AEC189397B37", "smiles": "Cc1cccc(-c2cccc(CO[C@@H]3C[C@H](C(=O)Nc4cccc(-c5ccccc5)c4)N(C(=N)N)C3)c2)c1"}, {"compound_id": "LB-459F708F2EEC", "smiles": "Cc1cccc(-c2cccc(CO[C@H]3C[C@@H](C(=O)Nc4cccc(-c5ccccc5)c4)N(C(=N)N)C3)c2)c1"}, {"compound_id": "LB-21215DD57AE9", "smiles": "Cc1cccc(-c2cccc(CO[C@H]3C[C@H](C(=O)Nc4cccc(-c5ccccc5)c4)N(C(=N)N)C3)c2)c1"}, {"compound_id": "LB-81F7A67833DE", "smiles": "Cc1ccccc1-c1cccc(NC(=O)[C@@H]2C[C@@H](OCc3cccc(-c4ccccc4)c3)CN2C(=N)N)c1"}, {"compound_id": "LB-14187B976593", "smiles": "Cc1cccc(-c2cccc(NC(=O)[C@@H]3C[C@@H](OCc4cccc(-c5ccccc5)c4)CN3C(=N)N)c2)c1"}, {"compound_id": "LB-32F1D8A449DD", "smiles": "Cc1ccc(-c2cccc(NC(=O)[C@@H]3C[C@@H](OCc4cccc(-c5ccccc5)c4)CN3C(=N)N)c2)cc1"}, {"compound_id": "LB-4E4462593605", "smiles": "CC(C)c1ccc(-c2cccc(NC(=O)[C@@H]3C[C@@H](OCc4cccc(-c5ccccc5)c4)CN3C(=N)N)c2)cc1"}, {"compound_id": "LB-5333E854F843", "smiles": "COc1ccc(-c2cccc(NC(=O)[C@@H]3C[C@@H](OCc4cccc(-c5ccccc5)c4)CN3C(=N)N)c2)cc1"}, {"compound_id": "LB-FD40BB7E5454", "smiles": "N=C(N)N1C[C@H](OCc2cccc(-c3ccccc3)c2)C[C@H]1C(=O)Nc1cccc(-c2ccc(F)cc2)c1"}, {"compound_id": "LB-92C7EA92B7C9", "smiles": "N#Cc1ccc(-c2cccc(NC(=O)[C@@H]3C[C@@H](OCc4cccc(-c5ccccc5)c4)CN3C(=N)N)c2)cc1"}, {"compound_id": "LB-450EEF51C001", "smiles": "N=C(N)N1C[C@H](OCc2cccc(-c3ccccc3)c2)C[C@H]1C(=O)Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1"}, {"compound_id": "LB-E101B00A0DC8", "smiles": "Cc1ccc(-c2cccc(NC(=O)[C@@H]3C[C@@H](OCc4cccc(-c5ccccc5)c4)CN3C(=N)N)c2)c(C)c1"}, {"compound_id": "LB-A0263F3EF43D", "smiles": "Cc1ccc(-c2cccc(NC(=O)[C@@H]3C[C@@H](OCc4cccc(-c5cccc(C)c5)c4)CN3C(=N)N)c2)cc1"}, {"compound_id": "LB-02411558216C", "smiles": "Nc1ccccc1C(=O)/C=C/c1cccc(Cl)c1Cl"}, {"compound_id": "LB-EA8E26FE4DC9", "smiles": "Nc1ccccc1C(=O)/C=C/c1cnc2ccccc2c1"}, {"compound_id": "LB-09995CA3C8D6", "smiles": "Nc1ccccc1C(=O)/C=C/c1ccc(Cl)nc1"}, {"compound_id": "LB-B63CDFEBE7B3", "smiles": "COc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1OC"}, {"compound_id": "LB-020CBA075C0D", "smiles": "COc1ccccc1NC(=O)C1CCN(Cc2ccccc2)CC1"}, {"compound_id": "LB-57FC6BF1879B", "smiles": "COc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1"}, {"compound_id": "LB-09CDB3E14741", "smiles": "c1ccc2oc(CNCCCCCCCNc3c4c(cc5ccccc35)CCCC4)cc2c1"}, {"compound_id": "LB-2D03B4CA16FB", "smiles": "COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccc3ccccc3c1)C2=O"}, {"compound_id": "LB-CDE033A6DCCE", "smiles": "CN(Cc1ccccc1)Cc1ccc(/C=C2/Cc3ccc(OCCCCCN4CCN(C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cc3C2=O)cc1"}, {"compound_id": "LB-9DAC64E5600D", "smiles": "COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccccc1)C2=O"}, {"compound_id": "LB-B6760106F70A", "smiles": "COc1ccc(-c2ccccc2/C=C2/Cc3cc(OC)ccc3C2=O)cc1"}, {"compound_id": "LB-79E651F82BA5", "smiles": "COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccc3nc(N)ccc3c1)C2=O"}, {"compound_id": "LB-9AD2E98576F0", "smiles": "O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)nc1"}, {"compound_id": "LB-AD04C8468C57", "smiles": "COc1ccc(/C=N/NC(=O)c2ccc(Cl)nc2)cc1OC"}, {"compound_id": "LB-C479784E5558", "smiles": "CCOc1cc(/C=N/NC(=O)c2ccc(Cl)nc2)ccc1O"}, {"compound_id": "LB-B16A93492F6D", "smiles": "COC(=O)c1ccc(/C=N/NC(=O)c2ccc(Cl)nc2)cc1"}, {"compound_id": "LB-01EFDACC8AFB", "smiles": "COc1cc(/C=N/NC(=O)c2ccc(Cl)nc2)ccc1O"}, {"compound_id": "LB-90903BF39F6D", "smiles": "Clc1ccc(-c2nnc(CNC3CCN(Cc4ccccc4)CC3)o2)c(Cl)c1"}, {"compound_id": "LB-3B3A90F7B59A", "smiles": "Nc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)C1=C(O3)C(=O)c3ccccc3C1=O)CCCC2"}, {"compound_id": "LB-8F6F21DA12E5", "smiles": "COC(=O)c1cc(C)cc2sc3cccc(OC)c3c12"}]} |