smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(Cl)cccc1NN=C1C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 ZINC000100507724 559135973 /nfs/dbraw/zinc/13/59/73/559135973.db2.gz UXLLMSLLWHVWCA-RCCKNPSSSA-N 0 2 416.850 2.815 50 30 HFEALN C/C(=N\N=C1/NC(=O)C(CC(=O)Nc2ccc(F)cc2)S1)c1ccc(O)cc1 ZINC000004827079 559155661 /nfs/dbraw/zinc/15/56/61/559155661.db2.gz TXBNVTUBBGGPDM-IMQYADFFSA-N 0 2 400.435 2.872 50 30 HFEALN C/C(=N\N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S1)c1ccc(O)cc1 ZINC000004827079 559155663 /nfs/dbraw/zinc/15/56/63/559155663.db2.gz TXBNVTUBBGGPDM-IMQYADFFSA-N 0 2 400.435 2.872 50 30 HFEALN C[NH+]=C(Nc1cccc(OC)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000018182878 560781949 /nfs/dbraw/zinc/78/19/49/560781949.db2.gz MEFXYYLWQCDKQQ-INIZCTEOSA-N 0 2 413.455 2.666 50 30 HFEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000102930152 560835889 /nfs/dbraw/zinc/83/58/89/560835889.db2.gz RCLAQHSJBJSSQH-MRPLLJTBSA-N 0 2 412.383 2.974 50 30 HFEALN CS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccccc1Cl)C[C@@H](c1ccccc1)N2 ZINC000095482911 568634867 /nfs/dbraw/zinc/63/48/67/568634867.db2.gz DFSRGXMMWRQIPP-JKSUJKDBSA-N 0 2 403.895 2.608 50 30 HFEALN CS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccccc1Cl)C[C@@H](c1ccccc1)N2 ZINC000095482910 568634873 /nfs/dbraw/zinc/63/48/73/568634873.db2.gz DFSRGXMMWRQIPP-HOTGVXAUSA-N 0 2 403.895 2.608 50 30 HFEALN C=CCn1c(=O)c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)cc2[nH]c1=S ZINC000012512944 568840288 /nfs/dbraw/zinc/84/02/88/568840288.db2.gz HQOZXXHTTUWXJP-UHFFFAOYSA-N 0 2 412.437 2.565 50 30 HFEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(OC)cc2)[C@@H](C#N)C(=O)N3)cc1 ZINC000019957480 524722753 /nfs/dbraw/zinc/72/27/53/524722753.db2.gz YIMXRQYSLOUBQW-IAGOWNOFSA-N 0 2 417.425 2.754 50 30 HFEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(OC)cc2)C(C#N)C(=O)N3)cc1 ZINC000019957480 524722769 /nfs/dbraw/zinc/72/27/69/524722769.db2.gz YIMXRQYSLOUBQW-IAGOWNOFSA-N 0 2 417.425 2.754 50 30 HFEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/c3ccc(O)cc3)NC2=O)cc1 ZINC000012377996 558392538 /nfs/dbraw/zinc/39/25/38/558392538.db2.gz LKIWGTTVTSGDOW-INIZCTEOSA-N 0 2 413.455 2.817 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)CC1S/C(=N\C)N(C)C1=O)C[C@H](C)CC2 ZINC000017297491 558826521 /nfs/dbraw/zinc/82/65/21/558826521.db2.gz KQIXCFROECSWIJ-NDSHPZHDSA-N 0 2 423.560 2.938 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)C[C@@H]1S/C(=N\C)N(C)C1=O)C[C@H](C)CC2 ZINC000017297491 558826523 /nfs/dbraw/zinc/82/65/23/558826523.db2.gz KQIXCFROECSWIJ-NDSHPZHDSA-N 0 2 423.560 2.938 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)CC1S/C(=N/C)N(C)C1=O)CCCC2 ZINC000100208880 559131870 /nfs/dbraw/zinc/13/18/70/559131870.db2.gz HPKFDKVYYXYMAE-ROHOOWMXSA-N 0 2 409.533 2.692 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)C[C@H]1S/C(=N/C)N(C)C1=O)CCCC2 ZINC000100208880 559131871 /nfs/dbraw/zinc/13/18/71/559131871.db2.gz HPKFDKVYYXYMAE-ROHOOWMXSA-N 0 2 409.533 2.692 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)CC1S/C(=N/C)N(C)C1=O)C[C@@H](C)CC2 ZINC000100889343 560761969 /nfs/dbraw/zinc/76/19/69/560761969.db2.gz KQIXCFROECSWIJ-DAOJTPNPSA-N 0 2 423.560 2.938 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)C[C@@H]1S/C(=N/C)N(C)C1=O)C[C@@H](C)CC2 ZINC000100889343 560761970 /nfs/dbraw/zinc/76/19/70/560761970.db2.gz KQIXCFROECSWIJ-DAOJTPNPSA-N 0 2 423.560 2.938 50 30 HFEALN CCCCNC(O)=NS(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000002889849 568814894 /nfs/dbraw/zinc/81/48/94/568814894.db2.gz YQUZNACKSUSSFU-UHFFFAOYSA-N 0 2 420.447 2.840 50 30 HFEALN COc1ccccc1C=NN=C1NC(=O)C(CC(=O)Nc2cccc(C(C)=O)c2)S1 ZINC000001213498 557244612 /nfs/dbraw/zinc/24/46/12/557244612.db2.gz BIKJKIAMFWDTGI-FNLSEGDXSA-N 0 2 424.482 2.848 50 30 HFEALN COc1ccccc1C=NN=C1NC(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)S1 ZINC000001213498 557244614 /nfs/dbraw/zinc/24/46/14/557244614.db2.gz BIKJKIAMFWDTGI-FNLSEGDXSA-N 0 2 424.482 2.848 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)CC1S/C(=N/C)N(C)C1=O)C[C@H](C)CC2 ZINC000100889341 560761959 /nfs/dbraw/zinc/76/19/59/560761959.db2.gz KQIXCFROECSWIJ-IQZPRWNWSA-N 0 2 423.560 2.938 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)C[C@@H]1S/C(=N/C)N(C)C1=O)C[C@H](C)CC2 ZINC000100889341 560761961 /nfs/dbraw/zinc/76/19/61/560761961.db2.gz KQIXCFROECSWIJ-IQZPRWNWSA-N 0 2 423.560 2.938 50 30 HFEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\N=C3CCCC3)NC2=O)cc1 ZINC000005408492 557651704 /nfs/dbraw/zinc/65/17/04/557651704.db2.gz JPRBKZQWOQYIHN-HNNXBMFYSA-N 0 2 402.476 2.710 50 30 HFEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3CCCC3)NC2=O)cc1 ZINC000005408492 557651705 /nfs/dbraw/zinc/65/17/05/557651705.db2.gz JPRBKZQWOQYIHN-HNNXBMFYSA-N 0 2 402.476 2.710 50 30 HFEALN COc1ccc([C@@H]2c3c(=O)nc4[nH]c(C)nn4c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000018219604 558834021 /nfs/dbraw/zinc/83/40/21/558834021.db2.gz OZRNZFKRAWCATG-INIZCTEOSA-N 0 2 405.458 2.935 50 30 HFEALN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)[C@@H]([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 ZINC000102671366 560819554 /nfs/dbraw/zinc/81/95/54/560819554.db2.gz IZDMXNTUZUAPBC-GMLUQMLDSA-N 0 2 419.499 2.953 50 30 HFEALN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)C([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 ZINC000102671366 560819555 /nfs/dbraw/zinc/81/95/55/560819555.db2.gz IZDMXNTUZUAPBC-GMLUQMLDSA-N 0 2 419.499 2.953 50 30 HFEALN C/N=C1\SC(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)C(=O)N1C ZINC000012438326 568722993 /nfs/dbraw/zinc/72/29/93/568722993.db2.gz BUABPVFNCRGLRQ-KUSRFRRUSA-N 0 2 409.533 2.548 50 30 HFEALN C/N=C1\S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)C(=O)N1C ZINC000012438326 568722997 /nfs/dbraw/zinc/72/29/97/568722997.db2.gz BUABPVFNCRGLRQ-KUSRFRRUSA-N 0 2 409.533 2.548 50 30 HFEALN C[NH+]=C(Nc1cccc(OC)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000006014735 568835276 /nfs/dbraw/zinc/83/52/76/568835276.db2.gz MEFXYYLWQCDKQQ-MRXNPFEDSA-N 0 2 413.455 2.856 50 30 HFEALN Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cc1 ZINC000012544333 568849428 /nfs/dbraw/zinc/84/94/28/568849428.db2.gz GDLQVHOFWWSKGV-UHFFFAOYSA-N 0 2 406.427 2.515 50 30 HFEALN Cc1cc(=O)[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1 ZINC000003945146 568871415 /nfs/dbraw/zinc/87/14/15/568871415.db2.gz VXPJGHZYRUOLPA-PJQLUOCWSA-N 0 2 402.046 2.755 50 30 HFEALN COc1ccc(-c2nc(SCC(=O)NCCc3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000030587729 568873188 /nfs/dbraw/zinc/87/31/88/568873188.db2.gz DOFMFMDHQROJHE-UHFFFAOYSA-N 0 2 420.494 2.768 50 30 HFEALN COc1ccc(Cc2nnc(NN=Cc3cccc([N+](=O)[O-])c3)[nH]c2=O)cc1OC ZINC000253531779 569382694 /nfs/dbraw/zinc/38/26/94/569382694.db2.gz OHQGWWXFZJAZAC-UHFFFAOYSA-N 0 2 410.390 2.539 50 30 HFEALN COc1ccc(Cc2nnc(NN=Cc3cccc([N+](=O)[O-])c3)[nH]c2=O)cc1OC ZINC000013773582 558592138 /nfs/dbraw/zinc/59/21/38/558592138.db2.gz OHQGWWXFZJAZAC-RGVLZGJSSA-N 0 2 410.390 2.539 50 30 HFEALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCC#N ZINC000004834984 559165521 /nfs/dbraw/zinc/16/55/21/559165521.db2.gz NEHBUAJYTUMFOU-OQLLNIDSSA-N 0 2 411.801 2.917 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)CC1S/C(=N/C)N(C)C1=O)C[C@@H](C)CC2 ZINC000100889342 560761999 /nfs/dbraw/zinc/76/19/99/560761999.db2.gz KQIXCFROECSWIJ-YCSHPELKSA-N 0 2 423.560 2.938 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)C[C@H]1S/C(=N/C)N(C)C1=O)C[C@@H](C)CC2 ZINC000100889342 560762000 /nfs/dbraw/zinc/76/20/00/560762000.db2.gz KQIXCFROECSWIJ-YCSHPELKSA-N 0 2 423.560 2.938 50 30 HFEALN Cc1n[nH]c(=S)n(N=Cc2cc(Br)c(O)c(Br)c2)c1=O ZINC000000943989 568753548 /nfs/dbraw/zinc/75/35/48/568753548.db2.gz LZHVIMIMXKRCMV-LNKIKWGQSA-N 0 2 420.086 2.722 50 30 HFEALN CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1nnc(C)s1 ZINC000018285463 569413996 /nfs/dbraw/zinc/41/39/96/569413996.db2.gz ZEFCXVVLCNLQGN-CYBMUJFWSA-N 0 2 412.500 2.978 50 30 HFEALN C=CCCOc1cccc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[nH]2)c1 ZINC000034765889 518709699 /nfs/dbraw/zinc/70/96/99/518709699.db2.gz XQGVVXPTVWXAFJ-UHFFFAOYSA-N 0 2 405.458 2.843 50 30 HFEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCO)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000004910265 557612280 /nfs/dbraw/zinc/61/22/80/557612280.db2.gz RRRPGLVBILKRNO-MRXNPFEDSA-N 0 2 402.790 2.819 50 30 HFEALN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)[C@@H]2S(=O)(=O)C[C@H]3[N+](=O)[O-])cc1 ZINC000004784672 559063492 /nfs/dbraw/zinc/06/34/92/559063492.db2.gz IZDMXNTUZUAPBC-VGUOSERISA-N 0 2 419.499 2.953 50 30 HFEALN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)C([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 ZINC000004784672 559063494 /nfs/dbraw/zinc/06/34/94/559063494.db2.gz IZDMXNTUZUAPBC-VGUOSERISA-N 0 2 419.499 2.953 50 30 HFEALN C[NH+]=C(Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000006014725 568835301 /nfs/dbraw/zinc/83/53/01/568835301.db2.gz FAZFWPYPYMAQKL-OAHLLOKOSA-N 0 2 401.419 2.987 50 30 HFEALN N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2nccs2)c1=O ZINC000003261287 568869282 /nfs/dbraw/zinc/86/92/82/568869282.db2.gz KTWQMZZXFPFTDL-UHFFFAOYSA-N 0 2 402.229 2.865 50 30 HFEALN Cc1cc(OC[C@H]2CCCO2)ccc1S(=O)(=O)Nc1nc2n(c1C#N)CCS2 ZINC000328593969 569415640 /nfs/dbraw/zinc/41/56/40/569415640.db2.gz FDJFDSONAIGVNE-CQSZACIVSA-N 0 2 420.516 2.528 50 30 HFEALN Cc1cs/c(=N\N=C\c2cc(Br)c(O)c(Br)c2)n1N ZINC000004482820 558602813 /nfs/dbraw/zinc/60/28/13/558602813.db2.gz IFRNQAJUZDZBQA-RVEPPMEUSA-N 0 2 406.103 2.737 50 30 HFEALN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@@H]23)cc1 ZINC000004784679 559063485 /nfs/dbraw/zinc/06/34/85/559063485.db2.gz IZDMXNTUZUAPBC-PLOVASNDSA-N 0 2 419.499 2.953 50 30 HFEALN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)C([N+](=O)[O-])CS(=O)(=O)[C@@H]23)cc1 ZINC000004784679 559063487 /nfs/dbraw/zinc/06/34/87/559063487.db2.gz IZDMXNTUZUAPBC-PLOVASNDSA-N 0 2 419.499 2.953 50 30 HFEALN CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1nnc(C)s1 ZINC000018285467 569413974 /nfs/dbraw/zinc/41/39/74/569413974.db2.gz ZEFCXVVLCNLQGN-ZDUSSCGKSA-N 0 2 412.500 2.978 50 30 HFEALN COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc(Cl)c(C#N)c2)c1 ZINC000010514913 571304092 /nfs/dbraw/zinc/30/40/92/571304092.db2.gz ZUNPJOZBVLSBFF-UHFFFAOYSA-N 0 2 408.819 2.586 50 30 HFEALN C/N=C1/SC(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)C(=O)N1C ZINC000100896222 518571265 /nfs/dbraw/zinc/57/12/65/518571265.db2.gz BUABPVFNCRGLRQ-GSQFYWGYSA-N 0 2 409.533 2.548 50 30 HFEALN C/N=C1/S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)C(=O)N1C ZINC000100896222 518571284 /nfs/dbraw/zinc/57/12/84/518571284.db2.gz BUABPVFNCRGLRQ-GSQFYWGYSA-N 0 2 409.533 2.548 50 30 HFEALN CN(C)c1nc(=NN=Cc2cc([N+](=O)[O-])ccc2O)nc(Nc2ccc(F)cc2)[nH]1 ZINC000036022862 522327176 /nfs/dbraw/zinc/32/71/76/522327176.db2.gz KHFJZSIAVYUFSR-KEBDBYFISA-N 0 2 412.385 2.880 50 30 HFEALN COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc1OC ZINC000004543236 557565060 /nfs/dbraw/zinc/56/50/60/557565060.db2.gz FBOVZDZFQJZSDN-KKJJZKEWSA-N 0 2 412.471 2.654 50 30 HFEALN COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1OC ZINC000004543236 557565063 /nfs/dbraw/zinc/56/50/63/557565063.db2.gz FBOVZDZFQJZSDN-KKJJZKEWSA-N 0 2 412.471 2.654 50 30 HFEALN CC(=O)c1cccc(NC(=O)CC2SC(=NN=Cc3cccs3)NC2=O)c1 ZINC000013140498 558522011 /nfs/dbraw/zinc/52/20/11/558522011.db2.gz YVCGXKSVCZMSMF-GDXCHIGESA-N 0 2 400.485 2.901 50 30 HFEALN CC(=O)c1cccc(NC(=O)C[C@H]2SC(=NN=Cc3cccs3)NC2=O)c1 ZINC000013140498 558522014 /nfs/dbraw/zinc/52/20/14/558522014.db2.gz YVCGXKSVCZMSMF-GDXCHIGESA-N 0 2 400.485 2.901 50 30 HFEALN C/N=C1/SC(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1C ZINC000100896219 560762212 /nfs/dbraw/zinc/76/22/12/560762212.db2.gz BUABPVFNCRGLRQ-ZJJMMDCESA-N 0 2 409.533 2.548 50 30 HFEALN C/N=C1/S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1C ZINC000100896219 560762214 /nfs/dbraw/zinc/76/22/14/560762214.db2.gz BUABPVFNCRGLRQ-ZJJMMDCESA-N 0 2 409.533 2.548 50 30 HFEALN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OCC ZINC000004590464 568963739 /nfs/dbraw/zinc/96/37/39/568963739.db2.gz MMSRSTWEVWPCFH-BOPFTXTBSA-N 0 2 408.385 2.903 50 30 HFEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1O ZINC000001200479 569006481 /nfs/dbraw/zinc/00/64/81/569006481.db2.gz PUUROVVBJUWBIB-GZTJUZNOSA-N 0 2 408.410 2.804 50 30 HFEALN Cc1nnc(N=NCc2ccc([N+](=O)[O-])cc2)nc1N=NCc1ccc([N+](=O)[O-])cc1 ZINC000027994459 526352805 /nfs/dbraw/zinc/35/28/05/526352805.db2.gz JGWPZHZQFXIMTC-ROUMAOROSA-N 0 2 421.377 2.888 50 30 HFEALN CNC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000004699875 557583434 /nfs/dbraw/zinc/58/34/34/557583434.db2.gz KGHXAPDGTIJXSF-HLGQQVFSSA-N 0 2 415.446 2.822 50 30 HFEALN CNC(=O)CC1S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000004699875 557583436 /nfs/dbraw/zinc/58/34/36/557583436.db2.gz KGHXAPDGTIJXSF-HLGQQVFSSA-N 0 2 415.446 2.822 50 30 HFEALN CCOc1ccc(-n2c(O)c(C(=O)C=Cc3ccc(N(C)C)cc3)c(=O)[nH]c2=O)cc1 ZINC000008973781 571197475 /nfs/dbraw/zinc/19/74/75/571197475.db2.gz DTBFBVIJEQUQIV-VGOFMYFVSA-N 0 2 421.453 2.592 50 30 HFEALN CCOC(=O)c1sc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c(C#N)c1C ZINC000008424749 132330001 /nfs/dbraw/zinc/33/00/01/132330001.db2.gz BOQWJHHOPXEXSG-UVTDQMKNSA-N 0 2 424.438 2.684 50 30 HFEALN COc1ccc(CCNC(=O)C[C@@H]2S/C(=N\CCc3ccccc3)NC2=O)cc1 ZINC000008487461 523959917 /nfs/dbraw/zinc/95/99/17/523959917.db2.gz IEPXMDMUXQOWOE-IBGZPJMESA-N 0 2 411.527 2.574 50 30 HFEALN Cn1c(O)c(C(=O)/C=C/c2cn(Cc3ccccc3)c3ccccc23)c(=O)n(C)c1=O ZINC000005377088 560574860 /nfs/dbraw/zinc/57/48/60/560574860.db2.gz OPSWZWIQARBCIW-OUKQBFOZSA-N 0 2 415.449 2.689 50 30 HFEALN O=C(C=Cc1ccc2c(c1)OCO2)c1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1O ZINC000009329969 571248629 /nfs/dbraw/zinc/24/86/29/571248629.db2.gz FIROHXJZLNAKNH-LREOWRDNSA-N 0 2 412.785 2.510 50 30 HFEALN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)[C@@H]([N+](=O)[O-])CS(=O)(=O)[C@@H]23)cc1 ZINC000226852275 525791661 /nfs/dbraw/zinc/79/16/61/525791661.db2.gz IZDMXNTUZUAPBC-ZDWTUXFCSA-N 0 2 419.499 2.953 50 30 HFEALN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)C([N+](=O)[O-])CS(=O)(=O)[C@@H]23)cc1 ZINC000226852275 525791674 /nfs/dbraw/zinc/79/16/74/525791674.db2.gz IZDMXNTUZUAPBC-ZDWTUXFCSA-N 0 2 419.499 2.953 50 30 HFEALN COCCNC(=S)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000013682986 558854842 /nfs/dbraw/zinc/85/48/42/558854842.db2.gz UNDAWPASNRAYOG-UHFFFAOYSA-N 0 2 417.516 2.775 50 30 HFEALN COc1ccc(-c2nc(SCC(=O)NCc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1 ZINC000030587718 568873097 /nfs/dbraw/zinc/87/30/97/568873097.db2.gz GKRBDLYVRANPLE-UHFFFAOYSA-N 0 2 424.457 2.865 50 30 HFEALN CCOc1ccc(-n2c(O)c(C(=O)C=Cc3ccc(OC)cc3)c(=O)[nH]c2=O)cc1 ZINC000009332200 571248727 /nfs/dbraw/zinc/24/87/27/571248727.db2.gz AVIVZFGBZNJMEL-AWNIVKPZSA-N 0 2 408.410 2.535 50 30 HFEALN Cc1noc(C)c1C[NH+]1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(OCC#N)cc32)CC1 ZINC000040288125 526504659 /nfs/dbraw/zinc/50/46/59/526504659.db2.gz FDDSYYVXZMHBRT-OAQYLSRUSA-N 0 2 423.473 2.619 50 30 HFEALN O=C1N=C(N/N=C/c2ccc([N+](=O)[O-])cc2)S/C1=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000020073070 527044660 /nfs/dbraw/zinc/04/46/60/527044660.db2.gz QXEOMPHMIZTFRP-DUAZVESASA-N 0 2 413.371 2.803 50 30 HFEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/c3ccc(O)cc3)NC2=O)cc1 ZINC000012377997 558392612 /nfs/dbraw/zinc/39/26/12/558392612.db2.gz LKIWGTTVTSGDOW-MRXNPFEDSA-N 0 2 413.455 2.817 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)CC1S/C(=N\C)N(C)C1=O)CCCC2 ZINC000012413855 558401663 /nfs/dbraw/zinc/40/16/63/558401663.db2.gz HPKFDKVYYXYMAE-AKDSAVJFSA-N 0 2 409.533 2.692 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)C[C@H]1S/C(=N\C)N(C)C1=O)CCCC2 ZINC000012413855 558401664 /nfs/dbraw/zinc/40/16/64/558401664.db2.gz HPKFDKVYYXYMAE-AKDSAVJFSA-N 0 2 409.533 2.692 50 30 HFEALN COc1ccc(OC)c(C(=O)C=C(O)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 ZINC000101355586 560792406 /nfs/dbraw/zinc/79/24/06/560792406.db2.gz AKRUUSHJIDTJEQ-YBEGLDIGSA-N 0 2 402.359 2.884 50 30 HFEALN C/N=C1\SC(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)C(=O)N1C ZINC000012438327 568723003 /nfs/dbraw/zinc/72/30/03/568723003.db2.gz BUABPVFNCRGLRQ-SGONDYPDSA-N 0 2 409.533 2.548 50 30 HFEALN C/N=C1\S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)C(=O)N1C ZINC000012438327 568723007 /nfs/dbraw/zinc/72/30/07/568723007.db2.gz BUABPVFNCRGLRQ-SGONDYPDSA-N 0 2 409.533 2.548 50 30 HFEALN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000014011150 569001161 /nfs/dbraw/zinc/00/11/61/569001161.db2.gz KCZFHOSDVYYFEH-AQTBWJFISA-N 0 2 420.421 2.772 50 30 HFEALN CCCCNC(O)=NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001792723 569053210 /nfs/dbraw/zinc/05/32/10/569053210.db2.gz FJXRSTVRIXBMID-UHFFFAOYSA-N 0 2 420.447 2.840 50 30 HFEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/c3cccc(O)c3)NC2=O)cc1 ZINC000013685628 558569451 /nfs/dbraw/zinc/56/94/51/558569451.db2.gz QDIAEQQIQBNDCJ-MRXNPFEDSA-N 0 2 413.455 2.817 50 30 HFEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3cccc(O)c3)NC2=O)cc1 ZINC000013685628 558569452 /nfs/dbraw/zinc/56/94/52/558569452.db2.gz QDIAEQQIQBNDCJ-MRXNPFEDSA-N 0 2 413.455 2.817 50 30 HFEALN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1N=Cc1cc(Br)ccc1O ZINC000013691580 558573406 /nfs/dbraw/zinc/57/34/06/558573406.db2.gz UXNIFZYYFSJXBZ-ODCIPOBUSA-N 0 2 412.247 2.577 50 30 HFEALN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000004704511 558913652 /nfs/dbraw/zinc/91/36/52/558913652.db2.gz NZKQRWWNGGKTQG-ATVHPVEESA-N 0 2 408.410 2.935 50 30 HFEALN O=S(=O)(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1cccs1 ZINC000013096192 560793936 /nfs/dbraw/zinc/79/39/36/560793936.db2.gz DRQDOPXKOGNDEA-UHFFFAOYSA-N 0 2 413.546 2.800 50 30 HFEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000102930149 560835905 /nfs/dbraw/zinc/83/59/05/560835905.db2.gz RCLAQHSJBJSSQH-SXWSKBOKSA-N 0 2 412.383 2.974 50 30 HFEALN C/N=C1\SC(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1C ZINC000012438322 568723077 /nfs/dbraw/zinc/72/30/77/568723077.db2.gz BUABPVFNCRGLRQ-CWZVCVKDSA-N 0 2 409.533 2.548 50 30 HFEALN C/N=C1\S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1C ZINC000012438322 568723080 /nfs/dbraw/zinc/72/30/80/568723080.db2.gz BUABPVFNCRGLRQ-CWZVCVKDSA-N 0 2 409.533 2.548 50 30 HFEALN O=C(CC1S/C(=N/N=C/c2ccco2)NC1=O)Nc1ccc(Br)cc1 ZINC000009329559 571248661 /nfs/dbraw/zinc/24/86/61/571248661.db2.gz PWXHNQMYAUGBBZ-VVSAQIQQSA-N 0 2 421.276 2.992 50 30 HFEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccco2)NC1=O)Nc1ccc(Br)cc1 ZINC000009329559 571248662 /nfs/dbraw/zinc/24/86/62/571248662.db2.gz PWXHNQMYAUGBBZ-VVSAQIQQSA-N 0 2 421.276 2.992 50 30 HFEALN CN(C)c1nc(=NN=Cc2cc([N+](=O)[O-])ccc2O)nc(NCc2ccccc2)[nH]1 ZINC000036020367 522332167 /nfs/dbraw/zinc/33/21/67/522332167.db2.gz OHQGMWRHKLDOPI-CIAFOILYSA-N 0 2 408.422 2.610 50 30 HFEALN COc1ccc(-c2nc(SCC(=O)Nc3ccnn3C(C)C)[nH]c(=O)c2C#N)cc1 ZINC000032789167 523224188 /nfs/dbraw/zinc/22/41/88/523224188.db2.gz PYWPMGCCJWLQJC-UHFFFAOYSA-N 0 2 424.486 2.825 50 30 HFEALN COc1ccc(OC)c(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)c1 ZINC000005578141 557662992 /nfs/dbraw/zinc/66/29/92/557662992.db2.gz AVQVXULSWADTAM-KKJJZKEWSA-N 0 2 412.471 2.654 50 30 HFEALN COc1ccc(OC)c(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)c1 ZINC000005578141 557662997 /nfs/dbraw/zinc/66/29/97/557662997.db2.gz AVQVXULSWADTAM-KKJJZKEWSA-N 0 2 412.471 2.654 50 30 HFEALN Cc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3O)S2)cc1 ZINC000015967945 558764344 /nfs/dbraw/zinc/76/43/44/558764344.db2.gz OGNYLYNGRCVYBF-DHDCSXOGSA-N 0 2 419.440 2.558 50 30 HFEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102800047 560828360 /nfs/dbraw/zinc/82/83/60/560828360.db2.gz IXAIJEQJFICOHR-SXWSKBOKSA-N 0 2 412.383 2.974 50 30 HFEALN C=CCOc1ccc(-c2nnc(CCC(=O)NCCC(C)C)c(=O)[nH]2)cc1OC ZINC000034766210 519009732 /nfs/dbraw/zinc/00/97/32/519009732.db2.gz RANDMWAJBKJWBS-UHFFFAOYSA-N 0 2 400.479 2.913 50 30 HFEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/c3cccc(O)c3)NC2=O)cc1 ZINC000013685624 558569418 /nfs/dbraw/zinc/56/94/18/558569418.db2.gz QDIAEQQIQBNDCJ-INIZCTEOSA-N 0 2 413.455 2.817 50 30 HFEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3cccc(O)c3)NC2=O)cc1 ZINC000013685624 558569422 /nfs/dbraw/zinc/56/94/22/558569422.db2.gz QDIAEQQIQBNDCJ-INIZCTEOSA-N 0 2 413.455 2.817 50 30 HFEALN CCOc1ccc(NC(=O)CC2S/C(=N\N=C\c3ccc(C)o3)NC2=O)cc1 ZINC000005565203 557662372 /nfs/dbraw/zinc/66/23/72/557662372.db2.gz NCXCHUYBFNGQTR-YODDIOPGSA-N 0 2 400.460 2.937 50 30 HFEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc(C)o3)NC2=O)cc1 ZINC000005565203 557662375 /nfs/dbraw/zinc/66/23/75/557662375.db2.gz NCXCHUYBFNGQTR-YODDIOPGSA-N 0 2 400.460 2.937 50 30 HFEALN CCOc1ccc(NC(=O)CC2S/C(=N\N=C\c3cccc(O)c3)NC2=O)cc1 ZINC000006892487 557729272 /nfs/dbraw/zinc/72/92/72/557729272.db2.gz IAEUVTWXSMOQND-KKJJZKEWSA-N 0 2 412.471 2.741 50 30 HFEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3cccc(O)c3)NC2=O)cc1 ZINC000006892487 557729275 /nfs/dbraw/zinc/72/92/75/557729275.db2.gz IAEUVTWXSMOQND-KKJJZKEWSA-N 0 2 412.471 2.741 50 30 HFEALN O=S(=O)(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1cccs1 ZINC000013041664 560792069 /nfs/dbraw/zinc/79/20/69/560792069.db2.gz ABADEPKXGLKFGT-UHFFFAOYSA-N 0 2 413.546 2.800 50 30 HFEALN CS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccccc1Cl)C[C@H](c1ccccc1)N2 ZINC000095482908 568634619 /nfs/dbraw/zinc/63/46/19/568634619.db2.gz DFSRGXMMWRQIPP-CVEARBPZSA-N 0 2 403.895 2.608 50 30 HFEALN Cc1cc(OC[C@@H]2CCCO2)ccc1S(=O)(=O)Nc1nc2n(c1C#N)CCS2 ZINC000328593968 569415591 /nfs/dbraw/zinc/41/55/91/569415591.db2.gz FDJFDSONAIGVNE-AWEZNQCLSA-N 0 2 420.516 2.528 50 30 HFEALN C/C(=N\N=C1/NC(=O)C(CC(=O)Nc2ccc(F)cc2)S1)c1ccc(O)cc1 ZINC000004827086 559155605 /nfs/dbraw/zinc/15/56/05/559155605.db2.gz TXBNVTUBBGGPDM-BRUSPLQXSA-N 0 2 400.435 2.872 50 30 HFEALN C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S1)c1ccc(O)cc1 ZINC000004827086 559155607 /nfs/dbraw/zinc/15/56/07/559155607.db2.gz TXBNVTUBBGGPDM-BRUSPLQXSA-N 0 2 400.435 2.872 50 30 HFEALN O=S(=O)(Nc1nccs1)c1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1 ZINC000009763030 571284812 /nfs/dbraw/zinc/28/48/12/571284812.db2.gz OFZQRJRUVYLCCY-AWQFTUOYSA-N 0 2 400.445 2.678 50 30 HFEALN CNC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000004699876 557583475 /nfs/dbraw/zinc/58/34/75/557583475.db2.gz KGHXAPDGTIJXSF-DVCONVQISA-N 0 2 415.446 2.822 50 30 HFEALN CNC(=O)CC1S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000004699876 557583476 /nfs/dbraw/zinc/58/34/76/557583476.db2.gz KGHXAPDGTIJXSF-DVCONVQISA-N 0 2 415.446 2.822 50 30 HFEALN CC(=O)c1cccc(NC(=O)CC2SC(=NN=Cc3cccs3)NC2=O)c1 ZINC000013140496 558521935 /nfs/dbraw/zinc/52/19/35/558521935.db2.gz YVCGXKSVCZMSMF-RPJLVFAOSA-N 0 2 400.485 2.901 50 30 HFEALN CC(=O)c1cccc(NC(=O)C[C@@H]2SC(=NN=Cc3cccs3)NC2=O)c1 ZINC000013140496 558521941 /nfs/dbraw/zinc/52/19/41/558521941.db2.gz YVCGXKSVCZMSMF-RPJLVFAOSA-N 0 2 400.485 2.901 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)CC1S/C(=N/C)N(C)C1=O)CCCC2 ZINC000100208874 559131852 /nfs/dbraw/zinc/13/18/52/559131852.db2.gz HPKFDKVYYXYMAE-RUWSDDDDSA-N 0 2 409.533 2.692 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)C[C@@H]1S/C(=N/C)N(C)C1=O)CCCC2 ZINC000100208874 559131853 /nfs/dbraw/zinc/13/18/53/559131853.db2.gz HPKFDKVYYXYMAE-RUWSDDDDSA-N 0 2 409.533 2.692 50 30 HFEALN CCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C#N)cc1F ZINC000095995699 568678944 /nfs/dbraw/zinc/67/89/44/568678944.db2.gz SROKJCSYQVBGPN-UHFFFAOYSA-N 0 2 417.871 2.913 50 30 HFEALN N#Cc1c(=O)[nH]c(SCC(=O)Nc2ccccc2C(N)=O)nc1-c1ccccc1 ZINC000002871635 568813777 /nfs/dbraw/zinc/81/37/77/568813777.db2.gz VBDHULZAFAAZOO-UHFFFAOYSA-N 0 2 405.439 2.551 50 30 HFEALN CCOC(=O)c1cc(C#N)c(SCC(=O)c2cc3ccccc3oc2=O)[nH]c1=O ZINC000006648866 569081287 /nfs/dbraw/zinc/08/12/87/569081287.db2.gz KGCHJUNLDQERCG-UHFFFAOYSA-N 0 2 410.407 2.505 50 30 HFEALN COc1ccc(-c2nc(SCC(=O)Nc3ccccc3C#N)[nH]c(=O)c2C#N)cc1 ZINC000032882973 523225038 /nfs/dbraw/zinc/22/50/38/523225038.db2.gz WKIVHVRCFFVUHC-UHFFFAOYSA-N 0 2 417.450 2.920 50 30 HFEALN COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2)nn1 ZINC000100685978 559256273 /nfs/dbraw/zinc/25/62/73/559256273.db2.gz YTCSBNSUFVRNLM-XDHOZWIPSA-N 0 2 413.415 2.945 50 30 HFEALN C/N=C1/SC(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1C ZINC000100896224 560762230 /nfs/dbraw/zinc/76/22/30/560762230.db2.gz BUABPVFNCRGLRQ-IKPBZZDBSA-N 0 2 409.533 2.548 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414.487 2.517 50 30 HFEALN C=CCn1c(=O)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2[nH]c1=S ZINC000003630096 568920933 /nfs/dbraw/zinc/92/09/33/568920933.db2.gz FVQJZFJLNACLCT-UHFFFAOYSA-N 0 2 406.511 2.834 50 30 HFEALN C=CCN1C(=O)N/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O ZINC000004691216 568964094 /nfs/dbraw/zinc/96/40/94/568964094.db2.gz YPUXGLPYAHPIRI-UXBLZVDNSA-N 0 2 402.042 2.996 50 30 HFEALN COc1cc(NS(=O)(=O)c2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2)ncn1 ZINC000100684343 559256248 /nfs/dbraw/zinc/25/62/48/559256248.db2.gz LJTQOSSISBGITL-YBFXNURJSA-N 0 2 413.415 2.945 50 30 HFEALN Cc1c(Cl)cccc1NN=C1C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 ZINC000001958905 557298029 /nfs/dbraw/zinc/29/80/29/557298029.db2.gz UXLLMSLLWHVWCA-QNGOZBTKSA-N 0 2 416.850 2.815 50 30 HFEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\N=C3CCCC3)NC2=O)cc1 ZINC000005408490 557651679 /nfs/dbraw/zinc/65/16/79/557651679.db2.gz JPRBKZQWOQYIHN-OAHLLOKOSA-N 0 2 402.476 2.710 50 30 HFEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\N=C3CCCC3)NC2=O)cc1 ZINC000005408490 557651681 /nfs/dbraw/zinc/65/16/81/557651681.db2.gz JPRBKZQWOQYIHN-OAHLLOKOSA-N 0 2 402.476 2.710 50 30 HFEALN COc1ccc(Cc2nnc(NN=Cc3ccc(NC(C)=O)cc3)[nH]c2=O)cc1OC ZINC000013896987 558600617 /nfs/dbraw/zinc/60/06/17/558600617.db2.gz FVEFKNWAKNVVFH-WSDLNYQXSA-N 0 2 422.445 2.590 50 30 HFEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCO)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102578093 560816844 /nfs/dbraw/zinc/81/68/44/560816844.db2.gz YFGVARWUHQYAFB-IBOXJLQUSA-N 0 2 402.790 2.662 50 30 HFEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCO)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102578100 560816874 /nfs/dbraw/zinc/81/68/74/560816874.db2.gz YFGVARWUHQYAFB-UYTDBDHRSA-N 0 2 402.790 2.662 50 30 HFEALN O=C(C[C@H]1S/C(=N/N=C/c2ccco2)NC1=O)Nc1ccc(Br)cc1 ZINC000009329560 571248673 /nfs/dbraw/zinc/24/86/73/571248673.db2.gz PWXHNQMYAUGBBZ-AGZSBTIMSA-N 0 2 421.276 2.992 50 30 HFEALN O=C(CC1S/C(=N/N=C/c2ccco2)NC1=O)Nc1ccc(Br)cc1 ZINC000009329560 571248672 /nfs/dbraw/zinc/24/86/72/571248672.db2.gz PWXHNQMYAUGBBZ-AGZSBTIMSA-N 0 2 421.276 2.992 50 30 HFEALN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000009933830 524395777 /nfs/dbraw/zinc/39/57/77/524395777.db2.gz PXLMGANRGPZNGG-QOJWJBQSSA-N 0 2 416.777 2.858 50 30 HFEALN CCOc1ccc(NC(=O)CC2S/C(=N\N=C\c3cccc(O)c3)NC2=O)cc1 ZINC000005565206 557662392 /nfs/dbraw/zinc/66/23/92/557662392.db2.gz IAEUVTWXSMOQND-RHLNUJDMSA-N 0 2 412.471 2.741 50 30 HFEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3cccc(O)c3)NC2=O)cc1 ZINC000005565206 557662396 /nfs/dbraw/zinc/66/23/96/557662396.db2.gz IAEUVTWXSMOQND-RHLNUJDMSA-N 0 2 412.471 2.741 50 30 HFEALN CC1N=NC(=S)N1N=Cc1cc(Br)c(O)c(Br)c1O ZINC000008779077 557808268 /nfs/dbraw/zinc/80/82/68/557808268.db2.gz SMNMBBUKLLJTET-QLKAYGNNSA-N 0 2 408.075 2.694 50 30 HFEALN O=C(CC1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1ccc(F)cc1 ZINC000024034021 559188026 /nfs/dbraw/zinc/18/80/26/559188026.db2.gz ZIOIPDWFYOBLEZ-INIZCTEOSA-N 0 2 401.419 2.845 50 30 HFEALN O=C(C[C@@H]1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1ccc(F)cc1 ZINC000024034021 559188029 /nfs/dbraw/zinc/18/80/29/559188029.db2.gz ZIOIPDWFYOBLEZ-INIZCTEOSA-N 0 2 401.419 2.845 50 30 HFEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102800049 560828375 /nfs/dbraw/zinc/82/83/75/560828375.db2.gz IXAIJEQJFICOHR-MRPLLJTBSA-N 0 2 412.383 2.974 50 30 HFEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3ccccc3[N+](=O)[O-])NC2=O)cc1 ZINC000006030031 568835881 /nfs/dbraw/zinc/83/58/81/568835881.db2.gz PDWCGBRVCUDKIV-MBTVCVBTSA-N 0 2 411.443 2.854 50 30 HFEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccccc3[N+](=O)[O-])NC2=O)cc1 ZINC000006030031 568835883 /nfs/dbraw/zinc/83/58/83/568835883.db2.gz PDWCGBRVCUDKIV-MBTVCVBTSA-N 0 2 411.443 2.854 50 30 HFEALN C=CCn1c(=O)c2ccc(C(=O)Nc3cccc(Cn4cncn4)c3)cc2[nH]c1=S ZINC000040150265 519198318 /nfs/dbraw/zinc/19/83/18/519198318.db2.gz NWTLMMIGVYGZJN-UHFFFAOYSA-N 0 2 418.482 2.763 50 30 HFEALN Cc1noc(C)c1C[NH+]1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(OCC#N)cc32)CC1 ZINC000040288124 526504888 /nfs/dbraw/zinc/50/48/88/526504888.db2.gz FDDSYYVXZMHBRT-NRFANRHFSA-N 0 2 423.473 2.619 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)CC1S/C(=N\C)N(C)C1=O)CCCC2 ZINC000012413856 558401678 /nfs/dbraw/zinc/40/16/78/558401678.db2.gz HPKFDKVYYXYMAE-OUIWWDRTSA-N 0 2 409.533 2.692 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)C[C@@H]1S/C(=N\C)N(C)C1=O)CCCC2 ZINC000012413856 558401679 /nfs/dbraw/zinc/40/16/79/558401679.db2.gz HPKFDKVYYXYMAE-OUIWWDRTSA-N 0 2 409.533 2.692 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)CC1S/C(=N\C)N(C)C1=O)C[C@@H](C)CC2 ZINC000016844466 558808475 /nfs/dbraw/zinc/80/84/75/558808475.db2.gz KQIXCFROECSWIJ-PGMTVZPOSA-N 0 2 423.560 2.938 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)C[C@H]1S/C(=N\C)N(C)C1=O)C[C@@H](C)CC2 ZINC000016844466 558808477 /nfs/dbraw/zinc/80/84/77/558808477.db2.gz KQIXCFROECSWIJ-PGMTVZPOSA-N 0 2 423.560 2.938 50 30 HFEALN CCOC(=O)c1nc[nH]c1N=NC(C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 ZINC000108805434 568419582 /nfs/dbraw/zinc/41/95/82/568419582.db2.gz HUYAXJPGBBVLGC-UHFFFAOYSA-N 0 2 420.429 2.632 50 30 HFEALN CS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccccc1Cl)C[C@H](c1ccccc1)N2 ZINC000095482909 568634734 /nfs/dbraw/zinc/63/47/34/568634734.db2.gz DFSRGXMMWRQIPP-HZPDHXFCSA-N 0 2 403.895 2.608 50 30 HFEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3ccccc3[N+](=O)[O-])NC2=O)cc1 ZINC000006030045 568835905 /nfs/dbraw/zinc/83/59/05/568835905.db2.gz PDWCGBRVCUDKIV-YODDIOPGSA-N 0 2 411.443 2.854 50 30 HFEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccccc3[N+](=O)[O-])NC2=O)cc1 ZINC000006030045 568835908 /nfs/dbraw/zinc/83/59/08/568835908.db2.gz PDWCGBRVCUDKIV-YODDIOPGSA-N 0 2 411.443 2.854 50 30 HFEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(OC)cc2)[C@@H](C#N)C(=O)N3)cc1 ZINC000019957488 558315254 /nfs/dbraw/zinc/31/52/54/558315254.db2.gz YIMXRQYSLOUBQW-SJORKVTESA-N 0 2 417.425 2.754 50 30 HFEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(OC)cc2)C(C#N)C(=O)N3)cc1 ZINC000019957488 558315257 /nfs/dbraw/zinc/31/52/57/558315257.db2.gz YIMXRQYSLOUBQW-SJORKVTESA-N 0 2 417.425 2.754 50 30 HFEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(OC)cc2)[C@H](C#N)C(=O)N3)cc1 ZINC000019957484 558315300 /nfs/dbraw/zinc/31/53/00/558315300.db2.gz YIMXRQYSLOUBQW-IRXDYDNUSA-N 0 2 417.425 2.754 50 30 HFEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(OC)cc2)C(C#N)C(=O)N3)cc1 ZINC000019957484 558315302 /nfs/dbraw/zinc/31/53/02/558315302.db2.gz YIMXRQYSLOUBQW-IRXDYDNUSA-N 0 2 417.425 2.754 50 30 HFEALN O=C(CC1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1ccc(F)cc1 ZINC000024034023 559188081 /nfs/dbraw/zinc/18/80/81/559188081.db2.gz ZIOIPDWFYOBLEZ-MRXNPFEDSA-N 0 2 401.419 2.845 50 30 HFEALN O=C(C[C@H]1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1ccc(F)cc1 ZINC000024034023 559188083 /nfs/dbraw/zinc/18/80/83/559188083.db2.gz ZIOIPDWFYOBLEZ-MRXNPFEDSA-N 0 2 401.419 2.845 50 30 HFEALN COc1ccc(CCNC(=O)C[C@H]2S/C(=N\CCc3ccccc3)NC2=O)cc1 ZINC000008487459 560637425 /nfs/dbraw/zinc/63/74/25/560637425.db2.gz IEPXMDMUXQOWOE-LJQANCHMSA-N 0 2 411.527 2.574 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)CC1S/C(=N/C)N(C)C1=O)C[C@H](C)CC2 ZINC000100889339 560761963 /nfs/dbraw/zinc/76/19/63/560761963.db2.gz KQIXCFROECSWIJ-LKJKFQORSA-N 0 2 423.560 2.938 50 30 HFEALN CCOC(=O)c1c2c(sc1NC(=O)C[C@H]1S/C(=N/C)N(C)C1=O)C[C@H](C)CC2 ZINC000100889339 560761965 /nfs/dbraw/zinc/76/19/65/560761965.db2.gz KQIXCFROECSWIJ-LKJKFQORSA-N 0 2 423.560 2.938 50 30 HFEALN O=C([N-]S(=O)(=O)c1ccccc1Cn1cc[nH+]c1)c1ccn(-c2ccccc2)n1 ZINC000095469297 568625482 /nfs/dbraw/zinc/62/54/82/568625482.db2.gz PLCHOORLXUNPOU-UHFFFAOYSA-N 0 2 407.455 2.811 50 30 HFEALN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OCC ZINC000015822942 569005091 /nfs/dbraw/zinc/00/50/91/569005091.db2.gz NZFPHYPUSWAYMH-QINSGFPZSA-N 0 2 408.385 2.903 50 30 HFEALN COc1ccccc1C=NN=C1NC(=O)C(CC(=O)Nc2cccc(C(C)=O)c2)S1 ZINC000012380241 524324239 /nfs/dbraw/zinc/32/42/39/524324239.db2.gz BIKJKIAMFWDTGI-YPKZHZFPSA-N 0 2 424.482 2.848 50 30 HFEALN COc1ccccc1C=NN=C1NC(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)S1 ZINC000012380241 524324246 /nfs/dbraw/zinc/32/42/46/524324246.db2.gz BIKJKIAMFWDTGI-YPKZHZFPSA-N 0 2 424.482 2.848 50 30 HFEALN COc1ccc(Cc2nnc(NN=C(C)c3ccc([N+](=O)[O-])cc3)[nH]c2=O)cc1OC ZINC000008971498 524168118 /nfs/dbraw/zinc/16/81/18/524168118.db2.gz PPSCACWNLRINHL-UUYOSTAYSA-N 0 2 424.417 2.930 50 30 HFEALN C/N=C1/SC(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)C(=O)N1C ZINC000100896217 560762238 /nfs/dbraw/zinc/76/22/38/560762238.db2.gz BUABPVFNCRGLRQ-HVCNFLPZSA-N 0 2 409.533 2.548 50 30 HFEALN C/N=C1/S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)C(=O)N1C ZINC000100896217 560762239 /nfs/dbraw/zinc/76/22/39/560762239.db2.gz BUABPVFNCRGLRQ-HVCNFLPZSA-N 0 2 409.533 2.548 50 30 HFEALN COc1ccc(-n2c(=O)[nH]c(=O)c(C=Nc3ccc(Cl)c([N+](=O)[O-])c3)c2O)cc1 ZINC000101602440 560797371 /nfs/dbraw/zinc/79/73/71/560797371.db2.gz BFHMICSJFUTCLE-AWQFTUOYSA-N 0 2 416.777 2.552 50 30 HFEALN COc1cc(C#N)ccc1S(=O)(=O)Nc1c(C)cccc1-c1nnnn1[C@@H]1C[C@H]1C ZINC000225743964 568780569 /nfs/dbraw/zinc/78/05/69/568780569.db2.gz QIABGCWSKANWFL-CZUORRHYSA-N 0 2 424.486 2.911 50 30 HFEALN C=CCCOc1cccc(-c2nnc(CCC(=O)N3CCSCC3)c(=O)[nH]2)c1 ZINC000034765897 518711551 /nfs/dbraw/zinc/71/15/51/518711551.db2.gz GLRODXJPCXFSAR-UHFFFAOYSA-N 0 2 400.504 2.707 50 30 HFEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCO)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000004910269 557612292 /nfs/dbraw/zinc/61/22/92/557612292.db2.gz RRRPGLVBILKRNO-INIZCTEOSA-N 0 2 402.790 2.819 50 30 HFEALN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000009323922 557837098 /nfs/dbraw/zinc/83/70/98/557837098.db2.gz PXLMGANRGPZNGG-PCQWDSEFSA-N 0 2 416.777 2.858 50 30 HFEALN C[NH+]=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000100567286 559228311 /nfs/dbraw/zinc/22/83/11/559228311.db2.gz FAZFWPYPYMAQKL-HNNXBMFYSA-N 0 2 401.419 2.796 50 30 HFEALN C=CCn1c(O)c(C(=O)Nc2c(O)c3ccccc3[nH]c2=O)c(=O)c2ccccc21 ZINC000005624825 560633661 /nfs/dbraw/zinc/63/36/61/560633661.db2.gz IZORLYKFCIPJTI-UHFFFAOYSA-N 0 2 403.394 2.693 50 30 HFEALN COC(=O)[C@H](CC(C)C)NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000018136963 560779640 /nfs/dbraw/zinc/77/96/40/560779640.db2.gz AKPKVAZBSUXKSJ-HNNXBMFYSA-N 0 2 414.487 2.517 50 30 HFEALN COc1ccc(-c2n[nH]c(NC(=O)c3cnc(C4OCCO4)s3)n2)c(OC)c1 ZINC000328589926 569414827 /nfs/dbraw/zinc/41/48/27/569414827.db2.gz SNRAIJPFDUWVQJ-UHFFFAOYSA-N 0 2 403.420 2.627 50 30 HFEALN