smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1)[C@@H]1C=C[C@H]2CC1 ZINC000015223934 527110282 /nfs/dbraw/zinc/11/02/82/527110282.db2.gz QSVQWKASDIVOJM-HENWDCPTSA-N 0 2 454.118 3.448 40 30 JGEBLN C=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)s1 ZINC000223046676 569897709 /nfs/dbraw/zinc/89/77/09/569897709.db2.gz HCOHWHPVMSUGLN-UHFFFAOYSA-N 0 2 475.002 3.374 40 30 JGEBLN C=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)s1 ZINC000223408718 569910271 /nfs/dbraw/zinc/91/02/71/569910271.db2.gz AFIVPKOMVJCOHM-UHFFFAOYSA-N 0 2 475.002 3.374 40 30 JGEBLN C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000408805328 570047241 /nfs/dbraw/zinc/04/72/41/570047241.db2.gz ABSYAAOKQLOVQH-SFQUDFHCSA-N 0 2 455.264 3.136 40 30 JGEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1cccc(I)c1 ZINC000408531500 570188063 /nfs/dbraw/zinc/18/80/63/570188063.db2.gz GZCGPEUBIZEQAI-GFCCVEGCSA-N 0 2 451.195 3.032 40 30 JGEBLN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=O)N(c3cccc(OC)c3)C1=O)CCCC2 ZINC000408538036 570190929 /nfs/dbraw/zinc/19/09/29/570190929.db2.gz YOJBHYQMDOSPMH-MRXNPFEDSA-N 0 2 469.519 3.414 40 30 JGEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1ccc(I)cc1 ZINC000408537805 570190964 /nfs/dbraw/zinc/19/09/64/570190964.db2.gz XJOSECBELDKQAQ-GFCCVEGCSA-N 0 2 451.195 3.032 40 30 JGEBLN COc1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1OCC#N ZINC000059104321 195387698 /nfs/dbraw/zinc/38/76/98/195387698.db2.gz JVBXZYVQVXIFGS-AWNIVKPZSA-N 0 2 455.810 3.486 40 30 JGEBLN Cc1ccc(C)c(Nc2nc(=NN=Cc3cccc([N+](=O)[O-])c3O)nc(N3CCOCC3)[nH]2)c1 ZINC000036237450 524164356 /nfs/dbraw/zinc/16/43/56/524164356.db2.gz BTOQYHJKTKOSTE-YDZHTSKRSA-N 0 2 464.486 3.128 40 30 JGEBLN COc1ccc(NC(=O)CC2S/C(=N/N=C(\C)CCc3ccc4c(c3)OCO4)NC2=O)cc1OC ZINC000020157605 524524328 /nfs/dbraw/zinc/52/43/28/524524328.db2.gz FZOPCKAZSCBYIK-WSSSDRMFSA-N 0 2 498.561 3.357 40 30 JGEBLN COc1ccc(NC(=O)C[C@H]2S/C(=N/N=C(\C)CCc3ccc4c(c3)OCO4)NC2=O)cc1OC ZINC000020157605 524524346 /nfs/dbraw/zinc/52/43/46/524524346.db2.gz FZOPCKAZSCBYIK-WSSSDRMFSA-N 0 2 498.561 3.357 40 30 JGEBLN COC(=O)c1ccc(NC(=O)CC2S/C(=N\N=C(/C)CCc3ccc4c(c3)OCO4)NC2=O)cc1 ZINC000020157560 555676210 /nfs/dbraw/zinc/67/62/10/555676210.db2.gz KDGLXSBHZSFLLJ-SODVTCOWSA-N 0 2 496.545 3.127 40 30 JGEBLN COC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\N=C(/C)CCc3ccc4c(c3)OCO4)NC2=O)cc1 ZINC000020157560 555676211 /nfs/dbraw/zinc/67/62/11/555676211.db2.gz KDGLXSBHZSFLLJ-SODVTCOWSA-N 0 2 496.545 3.127 40 30 JGEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1OC ZINC000408844506 570054231 /nfs/dbraw/zinc/05/42/31/570054231.db2.gz DHFWDPFMQJCNQB-QGOAFFKASA-N 0 2 464.474 3.171 40 30 JGEBLN CCc1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O ZINC000408532692 570188607 /nfs/dbraw/zinc/18/86/07/570188607.db2.gz IUAYIMSAEFOOBV-HNNXBMFYSA-N 0 2 461.259 3.455 40 30 JGEBLN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=O)N(c3ccccc3OC)C1=O)CCCC2 ZINC000408536324 570190330 /nfs/dbraw/zinc/19/03/30/570190330.db2.gz QWHBNHVWOOMWKW-CQSZACIVSA-N 0 2 469.519 3.414 40 30 JGEBLN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=O)N(c3ccccc3OC)C1=O)CCCC2 ZINC000408536323 570190348 /nfs/dbraw/zinc/19/03/48/570190348.db2.gz QWHBNHVWOOMWKW-AWEZNQCLSA-N 0 2 469.519 3.414 40 30 JGEBLN CCOC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408537732 570190955 /nfs/dbraw/zinc/19/09/55/570190955.db2.gz WVJZRWDIXYJXMX-MRXNPFEDSA-N 0 2 458.268 3.227 40 30 JGEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccc(F)cc1 ZINC000408538078 570191008 /nfs/dbraw/zinc/19/10/08/570191008.db2.gz YUQOJYVUHMSCKP-CQSZACIVSA-N 0 2 451.195 3.032 40 30 JGEBLN O=C(C[C@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccc(Cl)cc1 ZINC000102845014 130321593 /nfs/dbraw/zinc/32/15/93/130321593.db2.gz QPOOAEYGVPNFGD-GUYLDNPGSA-N 0 2 462.940 3.140 40 30 JGEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccc(Cl)cc1 ZINC000102845014 130321596 /nfs/dbraw/zinc/32/15/96/130321596.db2.gz QPOOAEYGVPNFGD-GUYLDNPGSA-N 0 2 462.940 3.140 40 30 JGEBLN CCOc1ccc(C=NNc2nnc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)[nH]2)cc1 ZINC000020176185 520854721 /nfs/dbraw/zinc/85/47/21/520854721.db2.gz WSDVYJITIQTYGU-DHRITJCHSA-N 0 2 496.593 3.344 40 30 JGEBLN CCOc1ccc(C=[NH+]Nc2nnc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)[n-]2)cc1 ZINC000020176185 520854731 /nfs/dbraw/zinc/85/47/31/520854731.db2.gz WSDVYJITIQTYGU-DHRITJCHSA-N 0 2 496.593 3.344 40 30 JGEBLN COc1cc(NS(=O)(=O)c2ccc(/N=C/c3ccc(OC)c(OC)c3)cc2)nc(OC)n1 ZINC000015133900 522754728 /nfs/dbraw/zinc/75/47/28/522754728.db2.gz ZUQKUVMHATXUMK-LPYMAVHISA-N 0 2 458.496 3.062 40 30 JGEBLN O=C(CC1S/C(=N\c2ccccc2)N(CCN2CCOCC2)C1=O)Nc1ccc(F)cc1 ZINC000020508883 527143615 /nfs/dbraw/zinc/14/36/15/527143615.db2.gz STQWTHFDUICZGM-UOODYVSWSA-N 0 2 456.543 3.118 40 30 JGEBLN O=C(C[C@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccc2c(c1)CCCC2 ZINC000012580153 556078416 /nfs/dbraw/zinc/07/84/16/556078416.db2.gz JTPSSJDOXUQZLL-GRYPHDSZSA-N 0 2 482.587 3.365 40 30 JGEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccc2c(c1)CCCC2 ZINC000012580153 556078418 /nfs/dbraw/zinc/07/84/18/556078418.db2.gz JTPSSJDOXUQZLL-GRYPHDSZSA-N 0 2 482.587 3.365 40 30 JGEBLN Ic1ccc(C=N[N-]c2nc(Nc3ccccc3)nc(N3CCCC3)[nH+]2)o1 ZINC000408727822 570028416 /nfs/dbraw/zinc/02/84/16/570028416.db2.gz SFSWNPVIOKOABY-UDWIEESQSA-N 0 2 475.294 3.281 40 30 JGEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000408777800 570040694 /nfs/dbraw/zinc/04/06/94/570040694.db2.gz JEPHOZRLQDDZGC-MHWRWJLKSA-N 0 2 469.291 3.445 40 30 JGEBLN C#CCOc1c(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(Br)cc1OC ZINC000408808097 570048310 /nfs/dbraw/zinc/04/83/10/570048310.db2.gz DCUVVQDINYCCIW-LFIBNONCSA-N 0 2 455.264 3.136 40 30 JGEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Br ZINC000408811464 570049273 /nfs/dbraw/zinc/04/92/73/570049273.db2.gz KGFDNXJFSWLDLP-LFIBNONCSA-N 0 2 485.290 3.467 40 30 JGEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Br ZINC000408934423 570081011 /nfs/dbraw/zinc/08/10/11/570081011.db2.gz AOMIREHVJAHANQ-XNTDXEJSSA-N 0 2 470.235 3.036 40 30 JGEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccccc1F ZINC000408534923 570189763 /nfs/dbraw/zinc/18/97/63/570189763.db2.gz MXMOASRCWXMQSE-LBPRGKRZSA-N 0 2 451.195 3.032 40 30 JGEBLN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=O)N(c3ccc(OC)cc3)C1=O)CCCC2 ZINC000408536541 570190423 /nfs/dbraw/zinc/19/04/23/570190423.db2.gz RWKOSKVIPHAYGA-INIZCTEOSA-N 0 2 469.519 3.414 40 30 JGEBLN O=C(C[C@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccc2c(c1)CCCC2 ZINC000102844987 130321486 /nfs/dbraw/zinc/32/14/86/130321486.db2.gz JTPSSJDOXUQZLL-YXKKDJNZSA-N 0 2 482.587 3.365 40 30 JGEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccc2c(c1)CCCC2 ZINC000102844987 130321490 /nfs/dbraw/zinc/32/14/90/130321490.db2.gz JTPSSJDOXUQZLL-YXKKDJNZSA-N 0 2 482.587 3.365 40 30 JGEBLN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccc(O)cc1O ZINC000016136738 518462088 /nfs/dbraw/zinc/46/20/88/518462088.db2.gz GWNNAZWCRNMTMP-FQRJQSRCSA-N 0 2 466.441 3.457 40 30 JGEBLN C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccc(O)cc1O ZINC000016136738 518462091 /nfs/dbraw/zinc/46/20/91/518462091.db2.gz GWNNAZWCRNMTMP-FQRJQSRCSA-N 0 2 466.441 3.457 40 30 JGEBLN CCNC(=O)C[C@@H]1S/C(=N\c2ccc(OCC)cc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000020608895 521738918 /nfs/dbraw/zinc/73/89/18/521738918.db2.gz FZHIEKHWSIVJAZ-ZPKJPUMHSA-N 0 2 455.536 3.472 40 30 JGEBLN CCNC(=O)CC1S/C(=N\c2ccc(OCC)cc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000020608895 521738919 /nfs/dbraw/zinc/73/89/19/521738919.db2.gz FZHIEKHWSIVJAZ-ZPKJPUMHSA-N 0 2 455.536 3.472 40 30 JGEBLN COC(=O)c1ccc(NC(=O)CC2S/C(=N\N=C(/C)CCc3ccc4c(c3)OCO4)NC2=O)cc1 ZINC000020157562 522097717 /nfs/dbraw/zinc/09/77/17/522097717.db2.gz KDGLXSBHZSFLLJ-RXJBCPCZSA-N 0 2 496.545 3.127 40 30 JGEBLN COC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\N=C(/C)CCc3ccc4c(c3)OCO4)NC2=O)cc1 ZINC000020157562 522097739 /nfs/dbraw/zinc/09/77/39/522097739.db2.gz KDGLXSBHZSFLLJ-RXJBCPCZSA-N 0 2 496.545 3.127 40 30 JGEBLN NC(=O)C[C@@H]1S/C(=N\c2cccc(C(F)(F)F)c2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000020436727 526905828 /nfs/dbraw/zinc/90/58/28/526905828.db2.gz YIHARQSYRKCKJA-XZHXWOGCSA-N 0 2 451.426 3.441 40 30 JGEBLN C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1)S(C)(=O)=O ZINC000014154307 555711235 /nfs/dbraw/zinc/71/12/35/555711235.db2.gz USBVOCVLBIPXAT-UHFFFAOYSA-N 0 2 492.604 3.148 40 30 JGEBLN CC[C@@]12CC=C(N(C=O)c3ccccn3)C=C1N([C@@H](C)C(=O)[O-])[C@@H](CNc1ccc(C#N)cc1)[N@@H+]2C ZINC000216508627 569879141 /nfs/dbraw/zinc/87/91/41/569879141.db2.gz MWSBUTQADFMZKH-YDOVEJIGSA-N 0 2 486.576 3.395 40 30 JGEBLN CC[C@@]12CC=C(N(C=O)c3ccccn3)C=C1N([C@@H](C)C(=O)[O-])[C@@H](CNc1ccc(C#N)cc1)[N@H+]2C ZINC000216508627 569879142 /nfs/dbraw/zinc/87/91/42/569879142.db2.gz MWSBUTQADFMZKH-YDOVEJIGSA-N 0 2 486.576 3.395 40 30 JGEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000408799281 570044931 /nfs/dbraw/zinc/04/49/31/570044931.db2.gz HAWKNUXJBLAZDY-XNTDXEJSSA-N 0 2 455.264 3.136 40 30 JGEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000408803926 570046763 /nfs/dbraw/zinc/04/67/63/570046763.db2.gz UVPMPTSDVPKQEZ-MHWRWJLKSA-N 0 2 485.290 3.145 40 30 JGEBLN C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000408804956 570047108 /nfs/dbraw/zinc/04/71/08/570047108.db2.gz HQFMJZIEWWFGRG-MHWRWJLKSA-N 0 2 470.235 3.036 40 30 JGEBLN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC ZINC000408806614 570047738 /nfs/dbraw/zinc/04/77/38/570047738.db2.gz FVFTUKMWVNYPAI-GZTJUZNOSA-N 0 2 482.876 3.204 40 30 JGEBLN C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O ZINC000408824507 570052348 /nfs/dbraw/zinc/05/23/48/570052348.db2.gz HXUOYHQOJYFJFI-OQLLNIDSSA-N 0 2 470.865 3.044 40 30 JGEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1I ZINC000408912254 570073330 /nfs/dbraw/zinc/07/33/30/570073330.db2.gz QCXDOQYLCASYEQ-OQLLNIDSSA-N 0 2 490.228 3.109 40 30 JGEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br ZINC000408950407 570084044 /nfs/dbraw/zinc/08/40/44/570084044.db2.gz JWNABQCLYWCDKQ-RIYZIHGNSA-N 0 2 471.263 3.409 40 30 JGEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCC ZINC000409065027 570116121 /nfs/dbraw/zinc/11/61/21/570116121.db2.gz GSHKKVSXSGQYAY-WOJGMQOQSA-N 0 2 451.435 3.397 40 30 JGEBLN O=C(C[C@@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccc(Cl)cc1 ZINC000102845012 130321616 /nfs/dbraw/zinc/32/16/16/130321616.db2.gz QPOOAEYGVPNFGD-BXPXOOBPSA-N 0 2 462.940 3.140 40 30 JGEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccc(Cl)cc1 ZINC000102845012 130321620 /nfs/dbraw/zinc/32/16/20/130321620.db2.gz QPOOAEYGVPNFGD-BXPXOOBPSA-N 0 2 462.940 3.140 40 30 JGEBLN NC(=O)C[C@H]1S/C(=N\c2cccc(C(F)(F)F)c2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000020436729 526910227 /nfs/dbraw/zinc/91/02/27/526910227.db2.gz YIHARQSYRKCKJA-PHFYZZCHSA-N 0 2 451.426 3.441 40 30 JGEBLN O=C(CC1S/C(=N/N=C/c2ccc(O)c(Br)c2)NC1=O)Nc1ccc(F)cc1 ZINC000062645705 569614080 /nfs/dbraw/zinc/61/40/80/569614080.db2.gz CPPCQUGCDQRDLI-MNPVBQOISA-N 0 2 465.304 3.244 40 30 JGEBLN O=C(C[C@H]1S/C(=N/N=C/c2ccc(O)c(Br)c2)NC1=O)Nc1ccc(F)cc1 ZINC000062645705 569614081 /nfs/dbraw/zinc/61/40/81/569614081.db2.gz CPPCQUGCDQRDLI-MNPVBQOISA-N 0 2 465.304 3.244 40 30 JGEBLN O=C(CC1S/C(=N/N=C/c2ccc(O)c(Br)c2)NC1=O)Nc1ccc(F)cc1 ZINC000062645707 569614091 /nfs/dbraw/zinc/61/40/91/569614091.db2.gz CPPCQUGCDQRDLI-PZEXIZOFSA-N 0 2 465.304 3.244 40 30 JGEBLN O=C(C[C@@H]1S/C(=N/N=C/c2ccc(O)c(Br)c2)NC1=O)Nc1ccc(F)cc1 ZINC000062645707 569614092 /nfs/dbraw/zinc/61/40/92/569614092.db2.gz CPPCQUGCDQRDLI-PZEXIZOFSA-N 0 2 465.304 3.244 40 30 JGEBLN O=C(NCCc1ccc(S(=O)(=O)N=C(O)NC2CCCCC2)cc1)NC1CCCCC1 ZINC000077286207 569705489 /nfs/dbraw/zinc/70/54/89/569705489.db2.gz FYNBBKUBRFUWKU-UHFFFAOYSA-N 0 2 450.605 3.386 40 30 in-vitro JGEBLN COc1cccc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CC[N@@H+](C)C4)[n-]c(=O)c2C#N)c1 ZINC000036611441 569777459 /nfs/dbraw/zinc/77/74/59/569777459.db2.gz MAUUZRMIMLSCGS-UHFFFAOYSA-N 0 2 492.586 3.381 40 30 JGEBLN COc1cccc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CC[N@H+](C)C4)[n-]c(=O)c2C#N)c1 ZINC000036611441 569777460 /nfs/dbraw/zinc/77/74/60/569777460.db2.gz MAUUZRMIMLSCGS-UHFFFAOYSA-N 0 2 492.586 3.381 40 30 JGEBLN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000408801784 570046056 /nfs/dbraw/zinc/04/60/56/570046056.db2.gz BOIFPLMOTAZJGF-GZTJUZNOSA-N 0 2 454.866 3.426 40 30 JGEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(OCC)c1OCC(=O)OC ZINC000408913533 570074142 /nfs/dbraw/zinc/07/41/42/570074142.db2.gz LPXVYMWHQTZKEN-YBFXNURJSA-N 0 2 482.464 3.171 40 30 JGEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000408935341 570081254 /nfs/dbraw/zinc/08/12/54/570081254.db2.gz CZXJALAIVAQOBT-OQLLNIDSSA-N 0 2 457.826 3.488 40 30 JGEBLN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC ZINC000408940772 570082609 /nfs/dbraw/zinc/08/26/09/570082609.db2.gz VBTLZCPYHKIUBF-MHWRWJLKSA-N 0 2 469.837 3.325 40 30 JGEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OC ZINC000409064629 570115860 /nfs/dbraw/zinc/11/58/60/570115860.db2.gz IICIILKRLHBQNQ-WOJGMQOQSA-N 0 2 451.435 3.397 40 30 JGEBLN C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000409077933 570120565 /nfs/dbraw/zinc/12/05/65/570120565.db2.gz GJZBWVYLPXIGIA-CPNJWEJPSA-N 0 2 461.430 3.010 40 30 JGEBLN COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000408532626 570188630 /nfs/dbraw/zinc/18/86/30/570188630.db2.gz IPUCLYGCOOKBCS-CYBMUJFWSA-N 0 2 450.329 3.224 40 30 JGEBLN CCc1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O ZINC000408532697 570188672 /nfs/dbraw/zinc/18/86/72/570188672.db2.gz IUAYIMSAEFOOBV-OAHLLOKOSA-N 0 2 461.259 3.455 40 30 JGEBLN CCOC(=O)c1sc(NC=C2C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)c(C#N)c1C ZINC000408532924 570188805 /nfs/dbraw/zinc/18/88/05/570188805.db2.gz RMZQFTMWGRIMMV-LFIBNONCSA-N 0 2 468.491 3.082 40 30 JGEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1ccccc1I ZINC000408533570 570189083 /nfs/dbraw/zinc/18/90/83/570189083.db2.gz KEAHZFOAEZDNBJ-JTQLQIEISA-N 0 2 451.195 3.032 40 30 JGEBLN CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N[NH+]=Cc3ccccc3)[n-]2)cc1 ZINC000009695117 518769641 /nfs/dbraw/zinc/76/96/41/518769641.db2.gz RLPMQDFVHHDLPI-LPYMAVHISA-N 0 2 487.611 3.058 40 30 JGEBLN C#CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000006579909 554554274 /nfs/dbraw/zinc/55/42/74/554554274.db2.gz SRYMWGSAVTUTLT-QNGOZBTKSA-N 0 2 454.438 3.305 40 30 JGEBLN N#Cc1cccc(NC(=O)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000008635965 560106833 /nfs/dbraw/zinc/10/68/33/560106833.db2.gz DHSCNZPZIUFJEW-JCYRPKCISA-N 0 2 458.610 3.212 40 30 biogenic,in-vitro JGEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(I)c2)s1 ZINC000225792822 570021969 /nfs/dbraw/zinc/02/19/69/570021969.db2.gz PZKATPKIIPNBMV-UHFFFAOYSA-N 0 2 469.351 3.230 40 30 JGEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OCC)c1OCC#N ZINC000408854484 570056150 /nfs/dbraw/zinc/05/61/50/570056150.db2.gz GNSBKXXLXZQNBT-WOJGMQOQSA-N 0 2 475.457 3.111 40 30 JGEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC(=O)OC ZINC000408993701 570094889 /nfs/dbraw/zinc/09/48/89/570094889.db2.gz XDPLNZIBAGQEOF-MOSHPQCFSA-N 0 2 478.501 3.204 40 30 JGEBLN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000409053175 570110664 /nfs/dbraw/zinc/11/06/64/570110664.db2.gz YIBIVLKHDYIMQB-BOPFTXTBSA-N 0 2 454.460 3.470 40 30 JGEBLN C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC ZINC000409065143 570116117 /nfs/dbraw/zinc/11/61/17/570116117.db2.gz GQENUNIOGCEMAR-XSFVSMFZSA-N 0 2 476.485 3.442 40 30 JGEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OCC ZINC000409074591 570119607 /nfs/dbraw/zinc/11/96/07/570119607.db2.gz TZIQLBSGGDDGEH-CPNJWEJPSA-N 0 2 464.474 3.275 40 30 JGEBLN CCOc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1 ZINC000408536241 570190352 /nfs/dbraw/zinc/19/03/52/570190352.db2.gz QQLDUZQVEISQBI-MRXNPFEDSA-N 0 2 477.258 3.291 40 30 JGEBLN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=O)N(c3cccc(OC)c3)C1=O)CCCC2 ZINC000408538035 570190889 /nfs/dbraw/zinc/19/08/89/570190889.db2.gz YOJBHYQMDOSPMH-INIZCTEOSA-N 0 2 469.519 3.414 40 30 JGEBLN O=C(CC1S/C(=N/N2C(=O)c3ccccc3C2=O)NC1=O)Nc1ccc(Cl)cc1Cl ZINC000016524327 527142275 /nfs/dbraw/zinc/14/22/75/527142275.db2.gz JOKXWIAASQWGHJ-AWEZNQCLSA-N 0 2 463.302 3.121 40 30 JGEBLN O=C(C[C@@H]1S/C(=N/N2C(=O)c3ccccc3C2=O)NC1=O)Nc1ccc(Cl)cc1Cl ZINC000016524327 527142280 /nfs/dbraw/zinc/14/22/80/527142280.db2.gz JOKXWIAASQWGHJ-AWEZNQCLSA-N 0 2 463.302 3.121 40 30 JGEBLN C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2O)S/C1=N\S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000013576470 555515551 /nfs/dbraw/zinc/51/55/51/555515551.db2.gz XPLWSAKIOXQPHL-KRICTJEJSA-N 0 2 490.475 3.056 40 30 JGEBLN O=C(C[C@@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccc2c(c1)CCCC2 ZINC000012580143 556078397 /nfs/dbraw/zinc/07/83/97/556078397.db2.gz JTPSSJDOXUQZLL-PMULYYKTSA-N 0 2 482.587 3.365 40 30 JGEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccc2c(c1)CCCC2 ZINC000012580143 556078399 /nfs/dbraw/zinc/07/83/99/556078399.db2.gz JTPSSJDOXUQZLL-PMULYYKTSA-N 0 2 482.587 3.365 40 30 JGEBLN CCC1=C(C)CN(C(=O)NCCc2cccc(S(=O)(=O)N=C(O)NC3CCC(C)CC3)c2)C1=O ZINC000067665082 569688898 /nfs/dbraw/zinc/68/88/98/569688898.db2.gz XBXROPCBZLGQMA-UHFFFAOYSA-N 0 2 490.626 3.278 40 30 in-vitro JGEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OCC(=O)OC ZINC000408782291 570042114 /nfs/dbraw/zinc/04/21/14/570042114.db2.gz GZBVBVNGYBPHMX-UDWIEESQSA-N 0 2 478.501 3.259 40 30 JGEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC ZINC000408804915 570047046 /nfs/dbraw/zinc/04/70/46/570047046.db2.gz CGNOVYBXHASMSF-QGOAFFKASA-N 0 2 450.447 3.103 40 30 JGEBLN C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000408815325 570050292 /nfs/dbraw/zinc/05/02/92/570050292.db2.gz QBSKVCQQZYNBAZ-GZTJUZNOSA-N 0 2 455.264 3.136 40 30 JGEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1Cl ZINC000408819084 570051465 /nfs/dbraw/zinc/05/14/65/570051465.db2.gz YCUURGKXXRBCEN-SFQUDFHCSA-N 0 2 452.850 3.195 40 30 JGEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000408846274 570054534 /nfs/dbraw/zinc/05/45/34/570054534.db2.gz JEDJCTPODMOUBJ-OQLLNIDSSA-N 0 2 473.254 3.275 40 30 JGEBLN CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(OCC#N)c(OCC)c3)C2=O)c1 ZINC000408852356 570055866 /nfs/dbraw/zinc/05/58/66/570055866.db2.gz JWISIAGGUJKMKW-QGOAFFKASA-N 0 2 479.489 3.451 40 30 JGEBLN C#CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O ZINC000408896760 570067259 /nfs/dbraw/zinc/06/72/59/570067259.db2.gz HVSPJFCJJIOQKS-BOPFTXTBSA-N 0 2 469.291 3.445 40 30 JGEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OC ZINC000409073037 570118955 /nfs/dbraw/zinc/11/89/55/570118955.db2.gz UPSQGUCPDHIQPJ-CPNJWEJPSA-N 0 2 464.474 3.275 40 30 JGEBLN CCOc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1 ZINC000408536239 570190314 /nfs/dbraw/zinc/19/03/14/570190314.db2.gz QQLDUZQVEISQBI-INIZCTEOSA-N 0 2 477.258 3.291 40 30 JGEBLN C#CCOc1c(Cl)cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(c4ccccc4NC3=O)N3CCC[C@@H]23)cc1OC ZINC000408564760 570202768 /nfs/dbraw/zinc/20/27/68/570202768.db2.gz FUIGUSMMYMYHTB-AYEZKCMBSA-N 0 2 467.909 3.415 40 30 JGEBLN C#CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@]3(c4ccccc4NC3=O)N3CCC[C@@H]23)cc1OC ZINC000408564760 570202770 /nfs/dbraw/zinc/20/27/70/570202770.db2.gz FUIGUSMMYMYHTB-AYEZKCMBSA-N 0 2 467.909 3.415 40 30 JGEBLN C#CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OC ZINC000408564795 570202809 /nfs/dbraw/zinc/20/28/09/570202809.db2.gz FUIGUSMMYMYHTB-FVSDWULHSA-N 0 2 467.909 3.415 40 30 JGEBLN C#CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@]3(c4ccccc4NC3=O)N3CCC[C@@H]23)cc1OC ZINC000408564795 570202810 /nfs/dbraw/zinc/20/28/10/570202810.db2.gz FUIGUSMMYMYHTB-FVSDWULHSA-N 0 2 467.909 3.415 40 30 JGEBLN COc1ccc(CNC(=O)CSc2nnc(N[NH+]=C(C)c3ccc(C)cc3)[n-]2)cc1OC ZINC000020357352 524053177 /nfs/dbraw/zinc/05/31/77/524053177.db2.gz HTPBAQSTRPPHQK-MFKUBSTISA-N 0 2 454.556 3.375 40 30 JGEBLN O=C(C[C@@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccc(Cl)cc1 ZINC000009914788 527143742 /nfs/dbraw/zinc/14/37/42/527143742.db2.gz QPOOAEYGVPNFGD-AZCDHQAESA-N 0 2 462.940 3.140 40 30 JGEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccc(Cl)cc1 ZINC000009914788 527143759 /nfs/dbraw/zinc/14/37/59/527143759.db2.gz QPOOAEYGVPNFGD-AZCDHQAESA-N 0 2 462.940 3.140 40 30 JGEBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)ccc1OCC#N ZINC000009973165 555573741 /nfs/dbraw/zinc/57/37/41/555573741.db2.gz BMDPEXDWPAPYOU-XNTDXEJSSA-N 0 2 470.279 3.335 40 30 JGEBLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1c2ccccc2N(C)C1=O ZINC000102950621 569829784 /nfs/dbraw/zinc/82/97/84/569829784.db2.gz ICTFUWMQXIXSFP-DARPEHSRSA-N 0 2 481.490 3.197 40 30 JGEBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC#N)c(I)c3)C2=O)cc1 ZINC000408784834 570042765 /nfs/dbraw/zinc/04/27/65/570042765.db2.gz VROBZXOWORUFJT-XNTDXEJSSA-N 0 2 487.253 3.168 40 30 JGEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC ZINC000408806074 570047608 /nfs/dbraw/zinc/04/76/08/570047608.db2.gz ADISSHYDBOHPAH-MHWRWJLKSA-N 0 2 470.865 3.366 40 30 JGEBLN C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O ZINC000408811798 570049238 /nfs/dbraw/zinc/04/92/38/570049238.db2.gz WIQOXWPZCOGOJY-CPNJWEJPSA-N 0 2 450.447 3.103 40 30 JGEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC ZINC000408814741 570050098 /nfs/dbraw/zinc/05/00/98/570050098.db2.gz SCEBQYJNZRNEPA-MHWRWJLKSA-N 0 2 469.291 3.445 40 30 JGEBLN CC[C@]12CC=C(N(C=O)c3ccccn3)C=C1N([C@H](C)C(=O)[O-])[C@@H](CNc1ccc(C#N)cc1)[N@@H+]2C ZINC000252581808 570083483 /nfs/dbraw/zinc/08/34/83/570083483.db2.gz MWSBUTQADFMZKH-KAZGAHJFSA-N 0 2 486.576 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3.240 40 30 JGEBLN C=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)s1 ZINC000224371930 569942347 /nfs/dbraw/zinc/94/23/47/569942347.db2.gz RBPOWGUELUGYDX-UHFFFAOYSA-N 0 2 454.584 3.029 40 30 JGEBLN C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC ZINC000408803526 570046650 /nfs/dbraw/zinc/04/66/50/570046650.db2.gz QCPCSAPBVYCUMF-OQLLNIDSSA-N 0 2 473.279 3.395 40 30 JGEBLN C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O ZINC000408813625 570049774 /nfs/dbraw/zinc/04/97/74/570049774.db2.gz NOAWNAPCXRJCEK-QGOAFFKASA-N 0 2 497.301 3.304 40 30 JGEBLN C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O ZINC000408818365 570051149 /nfs/dbraw/zinc/05/11/49/570051149.db2.gz VHTMWXHZKZWGEH-QGOAFFKASA-N 0 2 452.850 3.195 40 30 JGEBLN