smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC(=C([O-])C(=NNc1nc(=S)[nH]n1N)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000008653140 526503979 /nfs/dbraw/zinc/50/39/79/526503979.db2.gz JGSXQIPIMRJNPJ-HPTBJLBNSA-N -1 3 485.360 3.539 40 30 JHEBHM COc1ccccc1N=Nc1c([O-])n(-c2ccccc2OC)c(=S)n(-c2ccccc2)c1=O ZINC000001619387 553980782 /nfs/dbraw/zinc/98/07/82/553980782.db2.gz NZEPVKHIFILLAI-YYADALCUSA-N -1 3 460.515 3.837 40 30 JHEBHM COc1ccccc1N=Nc1c([O-])n(-c2ccccc2)c(=S)n(-c2ccccc2OC)c1=O ZINC000001619387 553980785 /nfs/dbraw/zinc/98/07/85/553980785.db2.gz NZEPVKHIFILLAI-YYADALCUSA-N -1 3 460.515 3.837 40 30 JHEBHM COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(I)c1[O-] ZINC000100324887 569757431 /nfs/dbraw/zinc/75/74/31/569757431.db2.gz YKXXMNDNXGWIJD-SRZZPIQSSA-N -1 3 463.275 3.554 40 30 JHEBHM CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000138621952 569866062 /nfs/dbraw/zinc/86/60/62/569866062.db2.gz DAAMAGMFLCQUQU-WOVYWWTOSA-N -1 3 477.941 3.620 40 30 JHEBHM Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2ccc(-c3cc(C)c(C)cc3[N+](=O)[O-])o2)cc1 ZINC000408721506 570026965 /nfs/dbraw/zinc/02/69/65/570026965.db2.gz RURKHEUTGQQLQY-ROTLSHHCSA-N -1 3 499.491 3.835 40 30 JHEBHM COc1cc(Br)cc(/C=C2\SC(=Nc3cccc([N+](=O)[O-])c3)NC2=O)c1[O-] ZINC000408814066 570049868 /nfs/dbraw/zinc/04/98/68/570049868.db2.gz PUDMUCYADZSJPS-NSIKDUERSA-N -1 3 450.270 3.963 40 30 JHEBHM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000009672768 520500042 /nfs/dbraw/zinc/50/00/42/520500042.db2.gz RJGYGRAMFSJMLH-XTDINYQCSA-N -1 3 477.941 3.620 40 30 JHEBHM COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000102767706 569823341 /nfs/dbraw/zinc/82/33/41/569823341.db2.gz PLRXHJNRIGJJLF-WRALFONMSA-N -1 3 485.496 3.635 40 30 JHEBHM CN(C)c1nc(NCc2ccccc2)nc(NN=Cc2cc(Cl)cc(Br)c2[O-])n1 ZINC000408718211 570026030 /nfs/dbraw/zinc/02/60/30/570026030.db2.gz BECUPDZIUWJFAZ-FOKLQQMPSA-N -1 3 476.766 3.539 40 30 JHEBHM CN(C)c1nc([N-]N=Cc2cc(Cl)cc(Br)c2[O-])[nH+]c(NCc2ccccc2)n1 ZINC000408718211 570026031 /nfs/dbraw/zinc/02/60/31/570026031.db2.gz BECUPDZIUWJFAZ-FOKLQQMPSA-N -1 3 476.766 3.539 40 30 JHEBHM CN(C)c1nc(NCc2ccccc2)nc([N-]N=Cc2cc(Cl)cc(Br)c2[O-])[nH+]1 ZINC000408718211 570026032 /nfs/dbraw/zinc/02/60/32/570026032.db2.gz BECUPDZIUWJFAZ-FOKLQQMPSA-N -1 3 476.766 3.539 40 30 JHEBHM CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(I)c1[O-] ZINC000408931740 570080235 /nfs/dbraw/zinc/08/02/35/570080235.db2.gz POXMSAFEVMVBOW-FYJGNVAPSA-N -1 3 452.292 3.983 40 30 JHEBHM CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(OC)c([O-])c(OC)c2)C1=O ZINC000409052292 570110348 /nfs/dbraw/zinc/11/03/48/570110348.db2.gz JFRDJTLKZAFXNY-BOPFTXTBSA-N -1 3 489.933 3.924 40 30 JHEBHM CC1CCC2(CC1)N=C(N1CCN(C(c3ccccc3)c3ccccc3)CC1)NC([O-])=C2C#N ZINC000020636662 520967301 /nfs/dbraw/zinc/96/73/01/520967301.db2.gz IVBMNDKJNJGEJD-MKNZIIIOSA-N -1 3 455.606 3.968 40 30 JHEBHM CCOc1ccc(C=NNc2nnc(SCC(=O)Nc3nnc(SCC(C)C)s3)[n-]2)cc1 ZINC000020176197 555681832 /nfs/dbraw/zinc/68/18/32/555681832.db2.gz IKZFXKRXNJCOLQ-AWQFTUOYSA-N -1 3 492.656 3.980 40 30 JHEBHM CCOc1ccc(C=[NH+][N-]c2nnc(SCC(=O)Nc3nnc(SCC(C)C)s3)[n-]2)cc1 ZINC000020176197 555681837 /nfs/dbraw/zinc/68/18/37/555681837.db2.gz IKZFXKRXNJCOLQ-AWQFTUOYSA-N -1 3 492.656 3.980 40 30 JHEBHM CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2ccccc2NC1=O ZINC000059489825 569605850 /nfs/dbraw/zinc/60/58/50/569605850.db2.gz HFJFURCDXYFQNH-UHFFFAOYSA-N -1 3 473.555 3.666 40 30 JHEBHM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000009672767 520500131 /nfs/dbraw/zinc/50/01/31/520500131.db2.gz RJGYGRAMFSJMLH-RDBACFOTSA-N -1 3 477.941 3.620 40 30 JHEBHM CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)cc(I)c1[O-] ZINC000059433710 569603819 /nfs/dbraw/zinc/60/38/19/569603819.db2.gz YXCIXCADLRPOLZ-ZVBGSRNCSA-N -1 3 466.279 3.563 40 30 JHEBHM N#CC(=C([O-])C(=NNc1nc(=S)[nH]n1N)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000104285947 569844713 /nfs/dbraw/zinc/84/47/13/569844713.db2.gz JGSXQIPIMRJNPJ-LTVFAOQZSA-N -1 3 485.360 3.913 40 30 JHEBHM N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C([O-])=C(C(=O)C=Cc1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000104293937 569844866 /nfs/dbraw/zinc/84/48/66/569844866.db2.gz NADTWEFFTYQYFR-SIEZRQQESA-N -1 3 495.447 3.784 40 30 JHEBHM N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)C(=C([O-])C=Cc1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000104293937 569844867 /nfs/dbraw/zinc/84/48/67/569844867.db2.gz NADTWEFFTYQYFR-SIEZRQQESA-N -1 3 495.447 3.784 40 30 JHEBHM O=C(CSc1nnc(NN=Cc2cccc(Br)c2)[n-]1)N[C@H]1Nc2ccccc2S1 ZINC000020533737 527050082 /nfs/dbraw/zinc/05/00/82/527050082.db2.gz BLJTUOMTHVMSIZ-BSNPHMGVSA-N -1 3 490.412 3.723 40 30 JHEBHM O=C(CSc1nnc([N-][NH+]=Cc2cccc(Br)c2)[n-]1)N[C@H]1Nc2ccccc2S1 ZINC000020533737 527050090 /nfs/dbraw/zinc/05/00/90/527050090.db2.gz BLJTUOMTHVMSIZ-BSNPHMGVSA-N -1 3 490.412 3.723 40 30 JHEBHM COC(=O)c1sc([N-]C(=S)NC(=O)c2cc(Br)cc(C)c2OC)c(C#N)c1C ZINC000014274478 555776668 /nfs/dbraw/zinc/77/66/68/555776668.db2.gz DVSAVSFNPOJOGZ-UHFFFAOYSA-N -1 3 482.381 3.921 40 30 JHEBHM CCOC(=O)C(=N[N-]c1sc(C(=O)OCC)c(C)c1C(=O)OCC)C(=O)c1ccccc1 ZINC000100844884 569772171 /nfs/dbraw/zinc/77/21/71/569772171.db2.gz HXIRHKDTQPJNRS-KQWNVCNZSA-N -1 3 460.508 3.624 40 30 JHEBHM CCOc1ccc(C=[NH+][N-]c2nnc(SCCC(=O)Nc3cccc(NC(C)=O)c3)[n-]2)cc1 ZINC000009695131 520854867 /nfs/dbraw/zinc/85/48/67/520854867.db2.gz ROCBZIFVJUKJKA-OEAKJJBVSA-N -1 3 467.555 3.729 40 30 JHEBHM CCOc1ccc(C=NNc2nnc(SCCC(=O)Nc3cccc(NC(C)=O)c3)[n-]2)cc1 ZINC000009695131 520854873 /nfs/dbraw/zinc/85/48/73/520854873.db2.gz ROCBZIFVJUKJKA-OEAKJJBVSA-N -1 3 467.555 3.729 40 30 JHEBHM CC(=NNc1nnc(SCC(=O)NCc2cccc(C(F)(F)F)c2)[n-]1)c1ccc2c(c1)OCO2 ZINC000020159876 555676910 /nfs/dbraw/zinc/67/69/10/555676910.db2.gz KMKULGHRJAEWTQ-KKMKTNMSSA-N -1 3 492.483 3.797 40 30 JHEBHM CC(=[NH+][N-]c1nnc(SCC(=O)NCc2cccc(C(F)(F)F)c2)[n-]1)c1ccc2c(c1)OCO2 ZINC000020159876 555676912 /nfs/dbraw/zinc/67/69/12/555676912.db2.gz KMKULGHRJAEWTQ-KKMKTNMSSA-N -1 3 492.483 3.797 40 30 JHEBHM [O-]c1ccc(Br)cc1/C=N\N1CCN(/N=C\c2cc(Br)ccc2O)CC1 ZINC000004990731 554484739 /nfs/dbraw/zinc/48/47/39/554484739.db2.gz KTINSALFHKIECZ-IINORCHSSA-N -1 3 482.176 3.608 40 30 JHEBHM COc1ccc2[nH]cc(CCNC(=Nc3nc(C)cc(C)n3)NC([O-])=Cc3ccccc3)c2c1 ZINC000014729804 555838877 /nfs/dbraw/zinc/83/88/77/555838877.db2.gz AGCMSJDCOMHTQS-UHFFFAOYSA-N -1 3 456.550 3.953 40 30 JHEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2C1 ZINC000022743161 555949882 /nfs/dbraw/zinc/94/98/82/555949882.db2.gz YVZJUJKTNOQUJA-ZDUSSCGKSA-N -1 3 485.591 3.616 40 30 JHEBHM CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(I)c1[O-] ZINC000059484729 569605178 /nfs/dbraw/zinc/60/51/78/569605178.db2.gz WKMNBNONGLAAPQ-WSDLNYQXSA-N -1 3 477.302 3.944 40 30 JHEBHM CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000033834418 569636092 /nfs/dbraw/zinc/63/60/92/569636092.db2.gz DAAMAGMFLCQUQU-XTDINYQCSA-N -1 3 477.941 3.620 40 30 JHEBHM NNC(=CC([O-])(C(F)(F)Cl)C(F)(F)Cl)CC(O)(C(F)(F)Cl)C(F)(F)Cl ZINC000073316380 569704391 /nfs/dbraw/zinc/70/43/91/569704391.db2.gz YAYYECXATLOVKC-UHFFFAOYSA-N -1 3 469.971 3.870 40 30 JHEBHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)cc1 ZINC000226084036 570036622 /nfs/dbraw/zinc/03/66/22/570036622.db2.gz PQQDIFAZAGJVJL-UHFFFAOYSA-N -1 3 465.531 3.970 40 30 JHEBHM CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)c([O-])c(OCC)c2)S1 ZINC000409084535 570122700 /nfs/dbraw/zinc/12/27/00/570122700.db2.gz PORFVALETZNKGI-UVTDQMKNSA-N -1 3 484.368 3.901 40 30 JHEBHM COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(Cl)c([O-])c(OC)c1 ZINC000004767306 194398017 /nfs/dbraw/zinc/39/80/17/194398017.db2.gz WNOWJXMUURPORJ-JVMOKEISSA-N -1 3 477.941 3.619 40 30 JHEBHM CCN(CC)S(=O)(=O)c1ccc(N=NCc2cc(Br)ccc2[O-])c([N+](=O)[O-])c1 ZINC000012601242 195046507 /nfs/dbraw/zinc/04/65/07/195046507.db2.gz UCCGPMGPRUWVOI-YBFXNURJSA-N -1 3 471.333 3.539 40 30 JHEBHM O=C(C[C@@H]1SC(N=Nc2csc(=O)[n-]2)N(Cc2ccco2)C1=O)Nc1ccc(Cl)cc1 ZINC000009244434 527142722 /nfs/dbraw/zinc/14/27/22/527142722.db2.gz RSJXAQBGWJZTAC-XFJHAZTOSA-N -1 3 477.955 3.532 40 30 JHEBHM O=C(C[C@@H]1SC(N=Nc2csc(=O)[n-]2)N(c2ccc(O)cc2)C1=O)Nc1ccc(Cl)cc1 ZINC000015057239 527144089 /nfs/dbraw/zinc/14/40/89/527144089.db2.gz SMNLUSYPEHRZLR-IRISZBEPSA-N -1 3 489.966 3.649 40 30 JHEBHM COc1ccccc1NC(=O)CSc1nnc([N-][NH+]=Cc2cccc(Br)c2)[n-]1 ZINC000020274977 555749654 /nfs/dbraw/zinc/74/96/54/555749654.db2.gz URZPWSVCKDLUHU-KEBDBYFISA-N -1 3 461.345 3.753 40 30 JHEBHM N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C([O-])=C(C(=O)C=Cc1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000104293944 569844877 /nfs/dbraw/zinc/84/48/77/569844877.db2.gz NADTWEFFTYQYFR-UYPDAZFLSA-N -1 3 495.447 3.784 40 30 JHEBHM N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)C(=C([O-])C=Cc1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000104293944 569844879 /nfs/dbraw/zinc/84/48/79/569844879.db2.gz NADTWEFFTYQYFR-UYPDAZFLSA-N -1 3 495.447 3.784 40 30 JHEBHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)cc1 ZINC000226084787 570036762 /nfs/dbraw/zinc/03/67/62/570036762.db2.gz LFXKLBKXKHZRIE-UHFFFAOYSA-N -1 3 451.504 3.580 40 30 JHEBHM CCOC(=O)c1sc([N-]C(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c(C#N)c1C ZINC000008833266 554730570 /nfs/dbraw/zinc/73/05/70/554730570.db2.gz DYZRGCWFGOGMKG-UHFFFAOYSA-N -1 3 475.445 3.797 40 30 JHEBHM O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1cc(I)ccc1[O-] ZINC000036617123 569778373 /nfs/dbraw/zinc/77/83/73/569778373.db2.gz GFXOTEKVGLNRSI-CNHKJKLMSA-N -1 3 470.064 3.535 40 30 JHEBHM CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)c([O-])cc2Br)S1 ZINC000409077297 570120446 /nfs/dbraw/zinc/12/04/46/570120446.db2.gz DMLIDDGWPFVJRM-ZSOIEALJSA-N -1 3 470.341 3.511 40 30 JHEBHM CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OCC)c([O-])cc2Br)S1 ZINC000409079893 570121244 /nfs/dbraw/zinc/12/12/44/570121244.db2.gz KAOUHTXCUIMXBR-DHDCSXOGSA-N -1 3 484.368 3.901 40 30 JHEBHM C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(CC)c(=O)n3CC)nnc1-c1ccccc1[O-] ZINC000408543799 570192206 /nfs/dbraw/zinc/19/22/06/570192206.db2.gz QSNYJMUXZFAEFW-UHFFFAOYSA-N -1 3 478.578 3.724 40 30 JHEBHM CCN(CC)c1ccc(C=[NH+][N-]c2nncn2N=Cc2ccc(N(CC)CC)cc2O)c([O-])c1 ZINC000016678431 520883741 /nfs/dbraw/zinc/88/37/41/520883741.db2.gz XRLFZMQPQYOFCO-ZGVJHQRSSA-N -1 3 464.574 3.710 40 30 JHEBHM O=C(CSc1nnc(NN=Cc2cccc(Br)c2)[n-]1)N[C@@H]1Nc2ccccc2S1 ZINC000020533736 527049727 /nfs/dbraw/zinc/04/97/27/527049727.db2.gz BLJTUOMTHVMSIZ-WZIKDTQPSA-N -1 3 490.412 3.723 40 30 JHEBHM O=C(CSc1nnc([N-][NH+]=Cc2cccc(Br)c2)[n-]1)N[C@@H]1Nc2ccccc2S1 ZINC000020533736 527049731 /nfs/dbraw/zinc/04/97/31/527049731.db2.gz BLJTUOMTHVMSIZ-WZIKDTQPSA-N -1 3 490.412 3.723 40 30 JHEBHM CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccc([O-])cc2O)cc1)N1C(=O)c2ccccc2C1=O ZINC000000825148 553787764 /nfs/dbraw/zinc/78/77/64/553787764.db2.gz CKUPWBBQPKYXPD-QYJQOTDOSA-N -1 3 458.470 3.619 40 30 JHEBHM CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccc(O)cc2[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000825148 553787765 /nfs/dbraw/zinc/78/77/65/553787765.db2.gz CKUPWBBQPKYXPD-QYJQOTDOSA-N -1 3 458.470 3.619 40 30 JHEBHM N#Cc1c2c(sc1[N-]C(=O)c1cc(S(=O)(=O)N3CCOCC3)c(Cl)cc1Cl)CCC2 ZINC000000827253 553788945 /nfs/dbraw/zinc/78/89/45/553788945.db2.gz LDRAQQHRVGROSV-UHFFFAOYSA-N -1 3 486.402 3.688 40 30 JHEBHM [O-]c1ccc(Br)cc1/C=N/N1CCN(/N=C/c2cc(Br)ccc2O)CC1 ZINC000001700714 553983667 /nfs/dbraw/zinc/98/36/67/553983667.db2.gz KTINSALFHKIECZ-XHQRYOPUSA-N -1 3 482.176 3.608 40 30 JHEBHM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=N[N-]c2nc(NCc3ccccc3)nc(N(C)C)n2)o1 ZINC000408718246 570026071 /nfs/dbraw/zinc/02/60/71/570026071.db2.gz FFRWNPRNSFIYBU-CVKSISIWSA-N -1 3 488.508 3.594 40 30 JHEBHM C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000261361623 570167189 /nfs/dbraw/zinc/16/71/89/570167189.db2.gz ALBUGRPBAYEMNB-SFHVURJKSA-O -1 3 474.360 3.864 40 30 JHEBHM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000009672765 520499979 /nfs/dbraw/zinc/49/99/79/520499979.db2.gz RJGYGRAMFSJMLH-AHYKXKOGSA-N -1 3 477.941 3.620 40 30 JHEBHM COc1cc(C=NNc2nnc(SCC(=O)c3ccc(Br)cc3)[n-]2)ccc1O ZINC000009695124 521996648 /nfs/dbraw/zinc/99/66/48/521996648.db2.gz AEGBTLXEUICKQP-AWQFTUOYSA-N -1 3 462.329 3.702 40 30 JHEBHM COc1cc(C=[NH+][N-]c2nnc(SCC(=O)c3ccc(Br)cc3)[n-]2)ccc1O ZINC000009695124 521996654 /nfs/dbraw/zinc/99/66/54/521996654.db2.gz AEGBTLXEUICKQP-AWQFTUOYSA-N -1 3 462.329 3.702 40 30 JHEBHM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000018183019 556300013 /nfs/dbraw/zinc/30/00/13/556300013.db2.gz PLRXHJNRIGJJLF-SLSDLSHTSA-N -1 3 485.496 3.635 40 30 JHEBHM COc1ccc([N+](=O)[O-])cc1-c1ccc(C=N[N-]c2nc(NCc3ccccc3)nc(N(C)C)n2)o1 ZINC000408718546 570026029 /nfs/dbraw/zinc/02/60/29/570026029.db2.gz WXQACPIVVUBAQO-CVKSISIWSA-N -1 3 488.508 3.594 40 30 JHEBHM COc1cc(/C=N\[O-])cc(I)c1OCC(=O)Nc1cccc(C)c1C ZINC000409257182 570187121 /nfs/dbraw/zinc/18/71/21/570187121.db2.gz RODURTOWTGELTA-UKWGHVSLSA-N -1 3 454.264 3.742 40 30 JHEBHM COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(NN=Cc3ccc(Cl)cc3)[n-]1)CC2 ZINC000020228778 555719533 /nfs/dbraw/zinc/71/95/33/555719533.db2.gz XXJPNFANSPYKQL-BHGWPJFGSA-N -1 3 486.985 3.598 40 30 JHEBHM COc1cc2c(cc1OC)CN(C(=O)CSc1nnc([N-][NH+]=Cc3ccc(Cl)cc3)[n-]1)CC2 ZINC000020228778 555719535 /nfs/dbraw/zinc/71/95/35/555719535.db2.gz XXJPNFANSPYKQL-BHGWPJFGSA-N -1 3 486.985 3.598 40 30 JHEBHM CCOC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000014274750 555777875 /nfs/dbraw/zinc/77/78/75/555777875.db2.gz KWWXYIDVBXHUEF-UHFFFAOYSA-N -1 3 487.563 3.740 40 30 JHEBHM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)C2=O)c1 ZINC000085387520 569709875 /nfs/dbraw/zinc/70/98/75/569709875.db2.gz OJLVXKDPZIMHCG-DBOUEKNUSA-N -1 3 470.525 3.798 40 30 JHEBHM CCOc1cc(/C=N/[O-])cc(I)c1OCC(=O)Nc1cccc(C)c1 ZINC000409044722 570108443 /nfs/dbraw/zinc/10/84/43/570108443.db2.gz WVTXXCDKPDOFDH-KEBDBYFISA-N -1 3 454.264 3.824 40 30 JHEBHM COc1cc(/C=N\[O-])cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000409268544 570188881 /nfs/dbraw/zinc/18/88/81/570188881.db2.gz VMLBHLMSUQSVFU-UKWGHVSLSA-N -1 3 454.264 3.742 40 30 JHEBHM COc1cc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc(Br)c1[O-] ZINC000408721335 570026871 /nfs/dbraw/zinc/02/68/71/570026871.db2.gz PDVJGXQAOQSUJC-LSHDLFTRSA-N -1 3 476.310 3.743 40 30 JHEBHM O=[N+]([O-])c1ccc(NN=Cc2cc(Br)cc(I)c2[O-])nc1 ZINC000408750945 570034209 /nfs/dbraw/zinc/03/42/09/570034209.db2.gz UKBZGNSYHREIPD-FZSIALSZSA-N -1 3 463.029 3.509 40 30 JHEBHM CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)c([O-])c(OCC)c2)C1=O ZINC000409082045 570121976 /nfs/dbraw/zinc/12/19/76/570121976.db2.gz LPBVTSWPXBVHMH-LCYFTJDESA-N -1 3 470.341 3.511 40 30 JHEBHM C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000261361620 570167283 /nfs/dbraw/zinc/16/72/83/570167283.db2.gz ALBUGRPBAYEMNB-GOSISDBHSA-O -1 3 474.360 3.864 40 30 JHEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2C1 ZINC000022743157 555949812 /nfs/dbraw/zinc/94/98/12/555949812.db2.gz YVZJUJKTNOQUJA-CYBMUJFWSA-N -1 3 485.591 3.616 40 30 JHEBHM COc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c([O-])c(OC)c3)S2)cc1 ZINC000408756514 570035611 /nfs/dbraw/zinc/03/56/11/570035611.db2.gz ZOUJZIKPGPGTKN-DHDCSXOGSA-N -1 3 482.299 3.906 40 30 JHEBHM COc1cc(C=NNC(F)(F)C(F)(F)C(F)(F)F)cc(I)c1[O-] ZINC000409030669 570105767 /nfs/dbraw/zinc/10/57/67/570105767.db2.gz FBJBTRPDFPBEHU-YQLNASGTSA-N -1 3 460.087 3.719 40 30 JHEBHM CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OCC)c([O-])cc2Br)C1=O ZINC000409089273 570124213 /nfs/dbraw/zinc/12/42/13/570124213.db2.gz ZQPOOKALSMVHFM-ZSOIEALJSA-N -1 3 470.341 3.511 40 30 JHEBHM C=CCOc1c(Br)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1Br ZINC000409089558 570124283 /nfs/dbraw/zinc/12/42/83/570124283.db2.gz IZXACDUMAJZKLC-KPKJPENVSA-N -1 3 460.147 3.883 40 30 JHEBHM CN1C(=O)/C(=C\c2cc(Cl)ccc2[O-])S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409167337 570153657 /nfs/dbraw/zinc/15/36/57/570153657.db2.gz IGMPFAPCOSSOSW-XFKFKZEQSA-N -1 3 457.939 3.752 40 30 JHEBHM COc1ccc([C@H]2Cc3c4c(=O)n(-c5ccccc5)nc-4[n-]cc3C(=O)C2=CN(C)C)c(OC)c1 ZINC000013639732 555546640 /nfs/dbraw/zinc/54/66/40/555546640.db2.gz RIUYZLVLJLTZQC-MLPWYGTASA-N -1 3 470.529 3.699 40 30 JHEBHM CCOc1cc(/C=N/[O-])cc(I)c1OCC(=O)Nc1ccc(C)cc1 ZINC000409220443 570174063 /nfs/dbraw/zinc/17/40/63/570174063.db2.gz ZRTUZKMNBYWCJG-KEBDBYFISA-N -1 3 454.264 3.824 40 30 JHEBHM CN(C)c1ccc(C=[NH+][N-]c2nnc(SCC(=O)Nc3ccccc3Br)[n-]2)cc1 ZINC000020215648 555711825 /nfs/dbraw/zinc/71/18/25/555711825.db2.gz ALMMWMKLEPXZHP-SRZZPIQSSA-N -1 3 474.388 3.810 40 30 JHEBHM CCNc1nc(N=NC(C)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)nc(NCC)n1 ZINC000024037846 556117731 /nfs/dbraw/zinc/11/77/31/556117731.db2.gz RABIWBLYPUYYFM-LQKURTRISA-N -1 3 468.587 3.681 40 30 JHEBHM CCOc1cc(/C=N\[O-])cc(I)c1OCC(=O)Nc1ccc(F)cc1 ZINC000109347884 569860511 /nfs/dbraw/zinc/86/05/11/569860511.db2.gz VCOIIZICIFUUQP-UKWGHVSLSA-N -1 3 458.227 3.655 40 30 JHEBHM C=CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)s1 ZINC000016008503 519089825 /nfs/dbraw/zinc/08/98/25/519089825.db2.gz JGUIYCNRGHSNOV-UHFFFAOYSA-N -1 3 468.626 3.642 40 30 JHEBHM O=C(CSc1nnc(NN=CC2=NCc3ccccc32)[n-]1)Nc1cccc(Br)c1 ZINC000009695023 527085356 /nfs/dbraw/zinc/08/53/56/527085356.db2.gz FQCZCROYHVNNQB-LSHDLFTRSA-N -1 3 470.356 3.699 40 30 JHEBHM CCOc1cc(Br)c(Br)c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1[O-] ZINC000016688122 520649832 /nfs/dbraw/zinc/64/98/32/520649832.db2.gz OAWTXGOJCQAXDT-DJKKODMXSA-N -1 3 492.189 3.937 40 30 JHEBHM O=C(C[C@H]1SC(N=Nc2csc(=O)[n-]2)N(Cc2ccco2)C1=O)Nc1ccc(Cl)cc1 ZINC000009244435 527185108 /nfs/dbraw/zinc/18/51/08/527185108.db2.gz RSJXAQBGWJZTAC-OWBBVQPASA-N -1 3 477.955 3.532 40 30 JHEBHM CCOc1ccc(C=[NH+][N-]c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)[n-]2)cc1 ZINC000020176190 555681848 /nfs/dbraw/zinc/68/18/48/555681848.db2.gz NGWIDXIRPYZKOC-FOKLQQMPSA-N -1 3 467.580 3.802 40 30 JHEBHM CCOc1ccc(C=NNc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)[n-]2)cc1 ZINC000020176190 555681851 /nfs/dbraw/zinc/68/18/51/555681851.db2.gz NGWIDXIRPYZKOC-FOKLQQMPSA-N -1 3 467.580 3.802 40 30 JHEBHM COc1cc(/C=N\[O-])cc(I)c1OCC(=O)Nc1ccccc1Cl ZINC000409271023 570189278 /nfs/dbraw/zinc/18/92/78/570189278.db2.gz SRVORCWDPVRJIG-UWVJOHFNSA-N -1 3 460.655 3.779 40 30 JHEBHM COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(Cl)c([O-])c(OC)c1 ZINC000004767301 194398084 /nfs/dbraw/zinc/39/80/84/194398084.db2.gz WNOWJXMUURPORJ-JPJOULJCSA-N -1 3 477.941 3.619 40 30 JHEBHM C=CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1 ZINC000016008490 519089030 /nfs/dbraw/zinc/08/90/30/519089030.db2.gz UMMTXMINXAZTLR-UHFFFAOYSA-N -1 3 459.018 3.897 40 30 JHEBHM N=C(Nc1cccc2ccccc21)Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[n-]1 ZINC000020477897 526812615 /nfs/dbraw/zinc/81/26/15/526812615.db2.gz QYVCKOATBRJNMI-UHFFFAOYSA-N -1 3 469.534 3.662 40 30 JHEBHM C[C@@H]1CCCCN1c1nc([N-]N=Cc2ccccc2[N+](=O)[O-])nc(Nc2ccccc2F)n1 ZINC000408975763 570089835 /nfs/dbraw/zinc/08/98/35/570089835.db2.gz MVRCCNBKVSPEHB-LZCVXGSNSA-N -1 3 450.478 3.909 40 30 JHEBHM COc1cc(/C=N\[O-])cc(I)c1OCC(=O)Nc1ccc(C)cc1C ZINC000409264166 570188091 /nfs/dbraw/zinc/18/80/91/570188091.db2.gz PLEHPLHTLBGAEB-UKWGHVSLSA-N -1 3 454.264 3.742 40 30 JHEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)sc2C1 ZINC000014276434 555783659 /nfs/dbraw/zinc/78/36/59/555783659.db2.gz JRBGHIOIXFOOLB-CYBMUJFWSA-N -1 3 485.591 3.616 40 30 JHEBHM CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(I)c1[O-] ZINC000014408816 555809474 /nfs/dbraw/zinc/80/94/74/555809474.db2.gz PKCRDHXZTNBULH-CAOOACKPSA-N -1 3 472.195 3.658 40 30 JHEBHM COc1cc(/C=N\[O-])cc(I)c1OCC(=O)Nc1cc(C)ccc1C ZINC000409248247 570184977 /nfs/dbraw/zinc/18/49/77/570184977.db2.gz CZTVCRMZRDICOQ-UKWGHVSLSA-N -1 3 454.264 3.742 40 30 JHEBHM CCN(CC)c1ccc(NC(=O)CSc2nnc(NN=Cc3cc(OC)ccc3O)[n-]2)cc1 ZINC000020608679 520914697 /nfs/dbraw/zinc/91/46/97/520914697.db2.gz MZFFDZARZJHKMY-YDZHTSKRSA-N -1 3 469.571 3.542 40 30 JHEBHM COc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c53)C2=O)CC4)cc(I)c1[O-] ZINC000059474902 569604670 /nfs/dbraw/zinc/60/46/70/569604670.db2.gz IHQGGFFZAWXHJG-YSURURNPSA-N -1 3 498.276 3.887 40 30 JHEBHM COc1ccccc1N=Nc1c([O-])n(-c2ccccc2OC)c(=S)n(-c2ccccc2)c1=O ZINC000104142319 569841898 /nfs/dbraw/zinc/84/18/98/569841898.db2.gz NZEPVKHIFILLAI-QLYXXIJNSA-N -1 3 460.515 3.837 40 30 JHEBHM COc1ccccc1N=Nc1c([O-])n(-c2ccccc2)c(=S)n(-c2ccccc2OC)c1=O ZINC000104142319 569841900 /nfs/dbraw/zinc/84/19/00/569841900.db2.gz NZEPVKHIFILLAI-QLYXXIJNSA-N -1 3 460.515 3.837 40 30 JHEBHM CC[C@H](C)Sc1nnc(NC(=O)CSc2nnc(NN=Cc3ccc(OC)cc3)[n-]2)s1 ZINC000021039664 521785402 /nfs/dbraw/zinc/78/54/02/521785402.db2.gz GNGKCPXQSDDRBE-LOMXTUQMSA-N -1 3 478.629 3.732 40 30 JHEBHM CC[C@H](C)Sc1nnc(NC(=O)CSc2nnc([N-][NH+]=Cc3ccc(OC)cc3)[n-]2)s1 ZINC000021039664 521785419 /nfs/dbraw/zinc/78/54/19/521785419.db2.gz GNGKCPXQSDDRBE-LOMXTUQMSA-N -1 3 478.629 3.732 40 30 JHEBHM CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(I)c1[O-] ZINC000020195808 555695622 /nfs/dbraw/zinc/69/56/22/555695622.db2.gz HXCUGVKQCYVBTJ-SRZZPIQSSA-N -1 3 456.280 3.536 40 30 JHEBHM [O-]c1ccccc1C1N(CC/N=C/c2ccccc2O)CCN1CC/N=C\c1ccccc1O ZINC000019325961 556341426 /nfs/dbraw/zinc/34/14/26/556341426.db2.gz KDSMPPGYUMXFDK-XINFVKEFSA-N -1 3 458.562 3.658 40 30 JHEBHM CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000033834419 569636038 /nfs/dbraw/zinc/63/60/38/569636038.db2.gz DAAMAGMFLCQUQU-RDBACFOTSA-N -1 3 477.941 3.620 40 30 JHEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000409082859 570122084 /nfs/dbraw/zinc/12/20/84/570122084.db2.gz JTUBZTPNYLJBJX-DEDYPNTBSA-N -1 3 486.571 3.606 40 30 JHEBHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)C2=O)cc1 ZINC000028182410 556316070 /nfs/dbraw/zinc/31/60/70/556316070.db2.gz YBRLGEGOMYIAEI-DBOUEKNUSA-N -1 3 470.525 3.798 40 30 JHEBHM CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2ccccc2N(C)C1=O ZINC000100084645 569752657 /nfs/dbraw/zinc/75/26/57/569752657.db2.gz YJXPUTSQUJRBQR-LVWGJNHUSA-N -1 3 487.582 3.690 40 30 JHEBHM COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1[O-] ZINC000409295836 570195294 /nfs/dbraw/zinc/19/52/94/570195294.db2.gz GHNOKXOYESIOKG-UHFFFAOYSA-N -1 3 467.117 3.826 40 30 JHEBHM CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2ccccc2N(CCC(C)C)C1=O ZINC000102982979 569830524 /nfs/dbraw/zinc/83/05/24/569830524.db2.gz DXSJBIVIJAQUAQ-YYDJUVGSSA-N -1 3 487.582 3.834 40 30 JHEBHM C=CCn1c(SCN2C(=O)c3ccccc3C2=O)nnc1-c1cc(Br)ccc1[O-] ZINC000408542499 570191874 /nfs/dbraw/zinc/19/18/74/570191874.db2.gz JHQROYNABPBUMY-UHFFFAOYSA-N -1 3 471.336 3.945 40 30 JHEBHM CCN(CC)c1ccc(C=[NH+][N-]c2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c([O-])c1 ZINC000012601170 195046455 /nfs/dbraw/zinc/04/64/55/195046455.db2.gz JVIIJRVKTBGUJL-PXLXIMEGSA-N -1 3 463.560 3.623 40 30 JHEBHM CC(=O)Nc1cccc(NC(=O)CSc2nnc(NN=Cc3cccc(Br)c3)[n-]2)c1 ZINC000020310206 519741998 /nfs/dbraw/zinc/74/19/98/519741998.db2.gz WLHFFPSJFSCVOH-UFFVCSGVSA-N -1 3 488.371 3.702 40 30 JHEBHM CC(=O)Nc1cccc(NC(=O)CSc2nnc([N-][NH+]=Cc3cccc(Br)c3)[n-]2)c1 ZINC000020310206 519741999 /nfs/dbraw/zinc/74/19/99/519741999.db2.gz WLHFFPSJFSCVOH-UFFVCSGVSA-N -1 3 488.371 3.702 40 30 JHEBHM CCN(CC)S(=O)(=O)c1ccc([N-]N=C2c3ccccc3N(CCC(C)C)C2=O)c([N+](=O)[O-])c1 ZINC000102983393 569830486 /nfs/dbraw/zinc/83/04/86/569830486.db2.gz BNOVJMIXRABPOQ-YYDJUVGSSA-N -1 3 487.582 3.834 40 30 JHEBHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)cc1 ZINC000222704623 569889068 /nfs/dbraw/zinc/88/90/68/569889068.db2.gz IKTGMZYNTLDYPZ-UHFFFAOYSA-N -1 3 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