smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(Cn2nnc3c2nc(C2CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC2)[n-]c3=O)cc1 ZINC000001324649 194085658 /nfs/dbraw/zinc/08/56/58/194085658.db2.gz GYSZQVJGFSOADT-UHFFFAOYSA-N -1 3 473.493 2.799 40 5 JFBBHM O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)CC1 ZINC000001324823 194085923 /nfs/dbraw/zinc/08/59/23/194085923.db2.gz GIEWCZAEZLNXNM-UHFFFAOYSA-N -1 3 477.456 2.630 40 5 JFBBHM Cc1ccc(Cn2nnc3c2nc(C2CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC2)[n-]c3=O)cc1 ZINC000001324647 194085926 /nfs/dbraw/zinc/08/59/26/194085926.db2.gz YEEQGEGYNXQACD-UHFFFAOYSA-N -1 3 473.493 2.799 40 5 JFBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(F)cc3)[n-]c(=O)c21 ZINC000040399718 526082542 /nfs/dbraw/zinc/08/25/42/526082542.db2.gz LFQRBPNGIYQNBR-AWEZNQCLSA-N -1 3 452.402 2.934 40 5 JFBBHM O=C(c1ccccc1[N+](=O)[O-])N1CCC(c2nc3c(nnn3Cc3cccc(F)c3)c(=O)[n-]2)CC1 ZINC000013565519 555502007 /nfs/dbraw/zinc/50/20/07/555502007.db2.gz FAXOUJZCNLXNHJ-UHFFFAOYSA-N -1 3 477.456 2.630 40 5 JFBBHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4C[C@@H](C)C[C@H](C)C4)[n-]c(=O)c32)cc1[N+](=O)[O-] ZINC000040388638 569824466 /nfs/dbraw/zinc/82/44/66/569824466.db2.gz KMQAIFOVOBWNFB-SLEUVZQESA-N -1 3 454.487 2.533 40 5 JFBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(N3C[C@H](C)C[C@H](C)C3)[n-]c(=O)c21 ZINC000040388716 569824678 /nfs/dbraw/zinc/82/46/78/569824678.db2.gz MYMNLYOUHPIQMY-ZOWXZIJZSA-N -1 3 454.487 2.533 40 5 JFBBHM CCOC(=O)c1nn(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3[N+](=O)[O-])c([O-])c12 ZINC000016682638 520542538 /nfs/dbraw/zinc/54/25/38/520542538.db2.gz YIQFDRMKHJZGSR-RDJZCZTQSA-N -1 3 487.266 2.655 40 5 JFBBHM O=C(Nc1ccc([C@@H]2NC(=Cc3ccc(Br)c([N+](=O)[O-])c3)C(=O)O2)cc1)c1nc[n-]n1 ZINC000019419214 556347825 /nfs/dbraw/zinc/34/78/25/556347825.db2.gz PQESLVDWESXRQI-SPJASCBJSA-N -1 3 485.254 2.914 40 5 JFBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(N3C[C@@H](C)C[C@H](C)C3)[n-]c(=O)c21 ZINC000040388718 569824772 /nfs/dbraw/zinc/82/47/72/569824772.db2.gz MYMNLYOUHPIQMY-SLEUVZQESA-N -1 3 454.487 2.533 40 5 JFBBHM CC[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(C)c([N+](=O)[O-])c1)CC(=O)N2 ZINC000040390584 569825150 /nfs/dbraw/zinc/82/51/50/569825150.db2.gz ZQCXBRKTYDMKIM-CABCVRRESA-N -1 3 454.487 2.820 40 5 JFBBHM CCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccccc3)[n-]c(=O)c21 ZINC000040399251 569826411 /nfs/dbraw/zinc/82/64/11/569826411.db2.gz RZEJLUNRDPUVSH-CQSZACIVSA-N -1 3 464.438 2.885 40 5 JFBBHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(F)cc4)[n-]c(=O)c32)cc1[N+](=O)[O-] ZINC000040399732 569827017 /nfs/dbraw/zinc/82/70/17/569827017.db2.gz JKIXYNIZWRVKGQ-CQSZACIVSA-N -1 3 452.402 2.934 40 5 JFBBHM CC[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1C)CC(=O)N2 ZINC000139121204 569867214 /nfs/dbraw/zinc/86/72/14/569867214.db2.gz RFXPRQULWMLYNF-DZGCQCFKSA-N -1 3 454.487 2.820 40 5 JFBBHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cc(Cl)ccc1Cl ZINC000408661359 570000831 /nfs/dbraw/zinc/00/08/31/570000831.db2.gz VNMZYVDFRXRHDG-GFCCVEGCSA-N -1 3 495.275 2.577 40 5 JFBBHM CCOC(=O)c1nn(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3[N+](=O)[O-])c([O-])c12 ZINC000016682637 520545604 /nfs/dbraw/zinc/54/56/04/520545604.db2.gz YIQFDRMKHJZGSR-WBVHZDCISA-N -1 3 487.266 2.655 40 5 JFBBHM O=C(Nc1ccc([C@H]2NC(=Cc3ccc(Br)c([N+](=O)[O-])c3)C(=O)O2)cc1)c1nc[n-]n1 ZINC000019419216 556347885 /nfs/dbraw/zinc/34/78/85/556347885.db2.gz PQESLVDWESXRQI-XPUDNMOSSA-N -1 3 485.254 2.914 40 5 JFBBHM O=C(Nc1ccc([C@@H]2NC(=Cc3ccc(Br)c([N+](=O)[O-])c3)C(=O)O2)cc1)c1nc[n-]n1 ZINC000019419212 556347898 /nfs/dbraw/zinc/34/78/98/556347898.db2.gz PQESLVDWESXRQI-GAVDFCLNSA-N -1 3 485.254 2.914 40 5 JFBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21 ZINC000040390749 569825066 /nfs/dbraw/zinc/82/50/66/569825066.db2.gz AREOKHDJMIYVCC-KRWDZBQOSA-N -1 3 474.477 2.614 40 5 JFBBHM Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21 ZINC000040390766 569825156 /nfs/dbraw/zinc/82/51/56/569825156.db2.gz CKYNGABCEPUOPJ-KRWDZBQOSA-N -1 3 474.477 2.614 40 5 JFBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(N3C[C@H](C)C[C@@H](C)C3)[n-]c(=O)c21 ZINC000223051962 569897808 /nfs/dbraw/zinc/89/78/08/569897808.db2.gz MYMNLYOUHPIQMY-JMSVASOKSA-N -1 3 454.487 2.533 40 5 JFBBHM Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(N3C[C@H](C)C[C@@H](C)C3)[n-]c(=O)c21 ZINC000223052380 569897817 /nfs/dbraw/zinc/89/78/17/569897817.db2.gz IZBHONMNJZIPDW-JMSVASOKSA-N -1 3 454.487 2.533 40 5 JFBBHM O=C(c1cccc([N+](=O)[O-])c1)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)CC1 ZINC000001324821 194085736 /nfs/dbraw/zinc/08/57/36/194085736.db2.gz YWDZKLNLNFOUEA-UHFFFAOYSA-N -1 3 477.456 2.630 40 5 JFBBHM CC(=O)c1nn(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3[N+](=O)[O-])c([O-])c12 ZINC000016138920 519370973 /nfs/dbraw/zinc/37/09/73/519370973.db2.gz OZHLIGBCQPGARM-WBVHZDCISA-N -1 3 457.240 2.681 40 5 JFBBHM CC(=O)c1nn(-c2ccc(Br)cc2)c2c([O-])n(-c3ccccc3[N+](=O)[O-])c(O)c12 ZINC000016138920 519370980 /nfs/dbraw/zinc/37/09/80/519370980.db2.gz OZHLIGBCQPGARM-WBVHZDCISA-N -1 3 457.240 2.681 40 5 JFBBHM CC(=O)c1nn(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3[N+](=O)[O-])c([O-])c12 ZINC000100942620 569777029 /nfs/dbraw/zinc/77/70/29/569777029.db2.gz OZHLIGBCQPGARM-NVXWUHKLSA-N -1 3 457.240 2.681 40 5 JFBBHM CC(=O)c1nn(-c2ccc(Br)cc2)c2c([O-])n(-c3ccccc3[N+](=O)[O-])c(O)c12 ZINC000100942620 569777030 /nfs/dbraw/zinc/77/70/30/569777030.db2.gz OZHLIGBCQPGARM-NVXWUHKLSA-N -1 3 457.240 2.681 40 5 JFBBHM COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC(=O)N3)cc1 ZINC000040399926 569826883 /nfs/dbraw/zinc/82/68/83/569826883.db2.gz FGNVREKJOZRQDL-OAHLLOKOSA-N -1 3 464.438 2.803 40 5 JFBBHM CCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccccc3OC)[n-]c(=O)c21 ZINC000040400170 569827287 /nfs/dbraw/zinc/82/72/87/569827287.db2.gz WJTGFGDCXHSOCQ-ZDUSSCGKSA-N -1 3 494.464 2.894 40 5 JFBBHM CCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccccc3)[n-]c(=O)c21 ZINC000040399252 569826295 /nfs/dbraw/zinc/82/62/95/569826295.db2.gz RZEJLUNRDPUVSH-AWEZNQCLSA-N -1 3 464.438 2.885 40 5 JFBBHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Cl)cc1Cl ZINC000408653121 569995322 /nfs/dbraw/zinc/99/53/22/569995322.db2.gz ICHHYBFFZYGKOJ-GFCCVEGCSA-N -1 3 495.275 2.577 40 5 JFBBHM O=C(c1ccccc1[N+](=O)[O-])N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)CC1 ZINC000001324819 194085677 /nfs/dbraw/zinc/08/56/77/194085677.db2.gz UAKWUOARBGRECN-UHFFFAOYSA-N -1 3 477.456 2.630 40 5 JFBBHM CCOC(=O)c1nn(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3[N+](=O)[O-])c([O-])c12 ZINC000100942655 569777063 /nfs/dbraw/zinc/77/70/63/569777063.db2.gz YIQFDRMKHJZGSR-NVXWUHKLSA-N -1 3 487.266 2.655 40 5 JFBBHM CCn1c(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)nnc1-c1ccccc1[O-] ZINC000038165815 569799776 /nfs/dbraw/zinc/79/97/76/569799776.db2.gz SPLKNCJKAHXWBD-UHFFFAOYSA-N -1 3 483.510 2.500 40 5 JFBBHM Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(N3C[C@@H](C)C[C@H](C)C3)[n-]c(=O)c21 ZINC000040388754 569824670 /nfs/dbraw/zinc/82/46/70/569824670.db2.gz IZBHONMNJZIPDW-SLEUVZQESA-N -1 3 454.487 2.533 40 5 JFBBHM COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC(=O)N3)cc1 ZINC000040399928 569827059 /nfs/dbraw/zinc/82/70/59/569827059.db2.gz FGNVREKJOZRQDL-HNNXBMFYSA-N -1 3 464.438 2.803 40 5 JFBBHM CCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccccc3OC)[n-]c(=O)c21 ZINC000040400168 569827406 /nfs/dbraw/zinc/82/74/06/569827406.db2.gz WJTGFGDCXHSOCQ-CYBMUJFWSA-N -1 3 494.464 2.894 40 5 JFBBHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4C[C@H](C)C[C@@H](C)C4)[n-]c(=O)c32)cc1[N+](=O)[O-] ZINC000223051237 569897789 /nfs/dbraw/zinc/89/77/89/569897789.db2.gz KMQAIFOVOBWNFB-JMSVASOKSA-N -1 3 454.487 2.533 40 5 JFBBHM COc1ccc([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1 ZINC000019934816 555552378 /nfs/dbraw/zinc/55/23/78/555552378.db2.gz FGQBSNFSXUIMSC-UHFFFAOYSA-N -1 3 469.541 2.720 40 5 JFBBHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc(Cl)c1Cl ZINC000408654619 569996329 /nfs/dbraw/zinc/99/63/29/569996329.db2.gz KOGOASXGJMEVRU-GFCCVEGCSA-N -1 3 495.275 2.577 40 5 JFBBHM O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3c(nnn3Cc3cccc(F)c3)c(=O)[n-]2)CC1 ZINC000001355269 194100899 /nfs/dbraw/zinc/10/08/99/194100899.db2.gz KUWBZSYNYNGFJC-UHFFFAOYSA-N -1 3 477.456 2.630 40 5 JFBBHM COc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(C)cc3)[n-]c(=O)c21 ZINC000040400495 522982333 /nfs/dbraw/zinc/98/23/33/522982333.db2.gz OVASNEJFDHKEGU-AWEZNQCLSA-N -1 3 464.438 2.803 40 5 JFBBHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCc5ccccc5C4)[n-]c(=O)c32)cc1[N+](=O)[O-] ZINC000040390719 525199387 /nfs/dbraw/zinc/19/93/87/525199387.db2.gz GMCDXXMASKWECV-QGZVFWFLSA-N -1 3 474.477 2.614 40 5 JFBBHM CCOc1ccc(Oc2cc(NC(=O)C(=S)[N-]N3CCN(C)CC3)cc([N+](=O)[O-])c2)cc1 ZINC000020176899 555682587 /nfs/dbraw/zinc/68/25/87/555682587.db2.gz VANOSKSCZURONU-UHFFFAOYSA-N -1 3 459.528 2.804 40 5 JFBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(N3C[C@H](C)C[C@H](C)C3)[n-]c(=O)c21 ZINC000040388714 569824708 /nfs/dbraw/zinc/82/47/08/569824708.db2.gz MYMNLYOUHPIQMY-TYNCELHUSA-N -1 3 454.487 2.533 40 5 JFBBHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(F)cc4)[n-]c(=O)c32)cc1[N+](=O)[O-] ZINC000040399734 569826877 /nfs/dbraw/zinc/82/68/77/569826877.db2.gz JKIXYNIZWRVKGQ-AWEZNQCLSA-N -1 3 452.402 2.934 40 5 JFBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(F)cc3)[n-]c(=O)c21 ZINC000040399716 569827010 /nfs/dbraw/zinc/82/70/10/569827010.db2.gz LFQRBPNGIYQNBR-CQSZACIVSA-N -1 3 452.402 2.934 40 5 JFBBHM CC[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(C)c([N+](=O)[O-])c1)CC(=O)N2 ZINC000139116607 569867217 /nfs/dbraw/zinc/86/72/17/569867217.db2.gz ZQCXBRKTYDMKIM-HUUCEWRRSA-N -1 3 454.487 2.820 40 5 JFBBHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4C[C@H](C)C[C@@H](C)C4)[n-]c(=O)c32)cc1[N+](=O)[O-] ZINC000223051188 569897811 /nfs/dbraw/zinc/89/78/11/569897811.db2.gz KMQAIFOVOBWNFB-LALPHHSUSA-N -1 3 454.487 2.533 40 5 JFBBHM Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(N3C[C@H](C)C[C@@H](C)C3)[n-]c(=O)c21 ZINC000223052322 569897827 /nfs/dbraw/zinc/89/78/27/569897827.db2.gz IZBHONMNJZIPDW-LALPHHSUSA-N -1 3 454.487 2.533 40 5 JFBBHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1)Nc1cccc([N+](=O)[O-])c1 ZINC000408653041 569995232 /nfs/dbraw/zinc/99/52/32/569995232.db2.gz HHTGHNQGHIIUIP-LLVKDONJSA-N -1 3 495.275 2.577 40 5 JFBBHM O=C(Nc1ccc([C@H]2NC(=Cc3ccc(Br)c([N+](=O)[O-])c3)C(=O)O2)cc1)c1nc[n-]n1 ZINC000019419218 556347870 /nfs/dbraw/zinc/34/78/70/556347870.db2.gz PQESLVDWESXRQI-WMBZCPDOSA-N -1 3 485.254 2.914 40 5 JFBBHM Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(N3C[C@H](C)C[C@H](C)C3)[n-]c(=O)c21 ZINC000040388752 569824728 /nfs/dbraw/zinc/82/47/28/569824728.db2.gz IZBHONMNJZIPDW-ZOWXZIJZSA-N -1 3 454.487 2.533 40 5 JFBBHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCc5ccccc5C4)[n-]c(=O)c32)cc1[N+](=O)[O-] ZINC000040390721 569825069 /nfs/dbraw/zinc/82/50/69/569825069.db2.gz GMCDXXMASKWECV-KRWDZBQOSA-N -1 3 474.477 2.614 40 5 JFBBHM COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(C)c([N+](=O)[O-])c1)CC(=O)N2 ZINC000040400120 569827074 /nfs/dbraw/zinc/82/70/74/569827074.db2.gz WPNUGZFCSTZONB-CYBMUJFWSA-N -1 3 464.438 2.803 40 5 JFBBHM COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1cc([N+](=O)[O-])ccc1C)CC(=O)N2 ZINC000040400106 569827155 /nfs/dbraw/zinc/82/71/55/569827155.db2.gz SZYXRDYMZLIASC-ZDUSSCGKSA-N -1 3 464.438 2.803 40 5 JFBBHM CCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(OC)cc3)[n-]c(=O)c21 ZINC000040399973 569827244 /nfs/dbraw/zinc/82/72/44/569827244.db2.gz ALIHUXIMMRRBAM-OAHLLOKOSA-N -1 3 494.464 2.894 40 5 JFBBHM O=C1N/C(=C\c2ccc([O-])c(I)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000103610445 569836663 /nfs/dbraw/zinc/83/66/63/569836663.db2.gz NUTCHXZMSBZLAH-ZSOIEALJSA-N -1 3 465.203 2.998 40 5 JFBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(N3C[C@H](C)C[C@@H](C)C3)[n-]c(=O)c21 ZINC000223051910 569897774 /nfs/dbraw/zinc/89/77/74/569897774.db2.gz MYMNLYOUHPIQMY-LALPHHSUSA-N -1 3 454.487 2.533 40 5 JFBBHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cc(Cl)ccc1Cl ZINC000408661361 570000853 /nfs/dbraw/zinc/00/08/53/570000853.db2.gz VNMZYVDFRXRHDG-LBPRGKRZSA-N -1 3 495.275 2.577 40 5 JFBBHM O=C(OC1=C([O-])N(c2cccc([N+](=O)[O-])c2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409304995 570197770 /nfs/dbraw/zinc/19/77/70/570197770.db2.gz LIKMFKVPVZCHLY-BGYRXZFFSA-N -1 3 460.398 2.919 40 5 JFBBHM O=C(OC1=C([O-])N(c2cccc([N+](=O)[O-])c2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409304995 570197771 /nfs/dbraw/zinc/19/77/71/570197771.db2.gz LIKMFKVPVZCHLY-BGYRXZFFSA-N -1 3 460.398 2.919 40 5 JFBBHM COc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(F)cc3)[n-]c(=O)c21 ZINC000040399736 522980918 /nfs/dbraw/zinc/98/09/18/522980918.db2.gz OGJXFDBDVMBBNM-CYBMUJFWSA-N -1 3 468.401 2.634 40 5 JFBBHM CCOC(=O)c1nn(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3[N+](=O)[O-])c([O-])c12 ZINC000100942658 569777049 /nfs/dbraw/zinc/77/70/49/569777049.db2.gz YIQFDRMKHJZGSR-DOTOQJQBSA-N -1 3 487.266 2.655 40 5 JFBBHM Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(N3C[C@H](C)C[C@H](C)C3)[n-]c(=O)c21 ZINC000040388750 569824645 /nfs/dbraw/zinc/82/46/45/569824645.db2.gz IZBHONMNJZIPDW-TYNCELHUSA-N -1 3 454.487 2.533 40 5 JFBBHM Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21 ZINC000040390763 569825145 /nfs/dbraw/zinc/82/51/45/569825145.db2.gz CKYNGABCEPUOPJ-QGZVFWFLSA-N -1 3 474.477 2.614 40 5 JFBBHM COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2cc([N+](=O)[O-])ccc2C)CC(=O)N3)cc1 ZINC000040399910 569827042 /nfs/dbraw/zinc/82/70/42/569827042.db2.gz LARWFBZMWKZUDW-OAHLLOKOSA-N -1 3 464.438 2.803 40 5 JFBBHM COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1OC)CC(=O)N2 ZINC000040400124 569827068 /nfs/dbraw/zinc/82/70/68/569827068.db2.gz OXLSLZYPGIXOAE-LBPRGKRZSA-N -1 3 480.437 2.503 40 5 JFBBHM COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(C)c([N+](=O)[O-])c1)CC(=O)N2 ZINC000040400122 569827090 /nfs/dbraw/zinc/82/70/90/569827090.db2.gz WPNUGZFCSTZONB-ZDUSSCGKSA-N -1 3 464.438 2.803 40 5 JFBBHM CCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(OC)cc3)[n-]c(=O)c21 ZINC000040399975 569827101 /nfs/dbraw/zinc/82/71/01/569827101.db2.gz ALIHUXIMMRRBAM-HNNXBMFYSA-N -1 3 494.464 2.894 40 5 JFBBHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Cl)cc1Cl ZINC000408653122 569995317 /nfs/dbraw/zinc/99/53/17/569995317.db2.gz ICHHYBFFZYGKOJ-LBPRGKRZSA-N -1 3 495.275 2.577 40 5 JFBBHM O=C(c1cccc([N+](=O)[O-])c1)N1CCC(c2nc3c(nnn3Cc3cccc(F)c3)c(=O)[n-]2)CC1 ZINC000001355272 194100829 /nfs/dbraw/zinc/10/08/29/194100829.db2.gz LSHWRHMSMSDPGR-UHFFFAOYSA-N -1 3 477.456 2.630 40 5 JFBBHM CC(=O)c1nn(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3[N+](=O)[O-])c([O-])c12 ZINC000016138922 519370800 /nfs/dbraw/zinc/37/08/00/519370800.db2.gz OZHLIGBCQPGARM-RDJZCZTQSA-N -1 3 457.240 2.681 40 5 JFBBHM CC(=O)c1nn(-c2ccc(Br)cc2)c2c([O-])n(-c3ccccc3[N+](=O)[O-])c(O)c12 ZINC000016138922 519370805 /nfs/dbraw/zinc/37/08/05/519370805.db2.gz OZHLIGBCQPGARM-RDJZCZTQSA-N -1 3 457.240 2.681 40 5 JFBBHM Cc1ccc(S(=O)(=O)N(CCCc2c(C)nc(N)[n-]c2=O)Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000017039746 556207686 /nfs/dbraw/zinc/20/76/86/556207686.db2.gz LOWPZIYKOIRTDO-UHFFFAOYSA-N -1 3 471.539 2.701 40 5 JFBBHM CC[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1C)CC(=O)N2 ZINC000040390653 569825099 /nfs/dbraw/zinc/82/50/99/569825099.db2.gz RFXPRQULWMLYNF-ZFWWWQNUSA-N -1 3 454.487 2.820 40 5 JFBBHM CC[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1C)CC(=O)N2 ZINC000040390651 569825108 /nfs/dbraw/zinc/82/51/08/569825108.db2.gz RFXPRQULWMLYNF-HIFRSBDPSA-N -1 3 454.487 2.820 40 5 JFBBHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1)Nc1cccc([N+](=O)[O-])c1 ZINC000408653042 569995281 /nfs/dbraw/zinc/99/52/81/569995281.db2.gz HHTGHNQGHIIUIP-NSHDSACASA-N -1 3 495.275 2.577 40 5 JFBBHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc(Cl)c1Cl ZINC000408654621 569996304 /nfs/dbraw/zinc/99/63/04/569996304.db2.gz KOGOASXGJMEVRU-LBPRGKRZSA-N -1 3 495.275 2.577 40 5 JFBBHM COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)CC(=O)N3)cc1 ZINC000040399932 569826932 /nfs/dbraw/zinc/82/69/32/569826932.db2.gz KWIHBIMUDXTQDF-CQSZACIVSA-N -1 3 480.437 2.503 40 5 JFBBHM CC[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1C)CC(=O)N2 ZINC000139121076 569867211 /nfs/dbraw/zinc/86/72/11/569867211.db2.gz RFXPRQULWMLYNF-UKRRQHHQSA-N -1 3 454.487 2.820 40 5 JFBBHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Cl)c(Cl)c1 ZINC000408652725 569995094 /nfs/dbraw/zinc/99/50/94/569995094.db2.gz HBVVLACZNHFFHG-GFCCVEGCSA-N -1 3 495.275 2.577 40 5 JFBBHM CC(=O)c1nn(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3[N+](=O)[O-])c([O-])c12 ZINC000100942625 569777023 /nfs/dbraw/zinc/77/70/23/569777023.db2.gz OZHLIGBCQPGARM-DOTOQJQBSA-N -1 3 457.240 2.681 40 5 JFBBHM CC(=O)c1nn(-c2ccc(Br)cc2)c2c([O-])n(-c3ccccc3[N+](=O)[O-])c(O)c12 ZINC000100942625 569777024 /nfs/dbraw/zinc/77/70/24/569777024.db2.gz OZHLIGBCQPGARM-DOTOQJQBSA-N -1 3 457.240 2.681 40 5 JFBBHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4C[C@H](C)C[C@H](C)C4)[n-]c(=O)c32)cc1[N+](=O)[O-] ZINC000040388636 569824451 /nfs/dbraw/zinc/82/44/51/569824451.db2.gz KMQAIFOVOBWNFB-ZOWXZIJZSA-N -1 3 454.487 2.533 40 5 JFBBHM COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1cc([N+](=O)[O-])ccc1C)CC(=O)N2 ZINC000040400104 569827211 /nfs/dbraw/zinc/82/72/11/569827211.db2.gz SZYXRDYMZLIASC-CYBMUJFWSA-N -1 3 464.438 2.803 40 5 JFBBHM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000104122301 569841188 /nfs/dbraw/zinc/84/11/88/569841188.db2.gz MBDNFKYTGJTTQI-UHFFFAOYSA-N -1 3 454.224 2.575 40 5 JFBBHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Cl)c(Cl)c1 ZINC000408652726 569995076 /nfs/dbraw/zinc/99/50/76/569995076.db2.gz HBVVLACZNHFFHG-LBPRGKRZSA-N -1 3 495.275 2.577 40 5 JFBBHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4C[C@H](C)C[C@H](C)C4)[n-]c(=O)c32)cc1[N+](=O)[O-] ZINC000040388634 569824500 /nfs/dbraw/zinc/82/45/00/569824500.db2.gz KMQAIFOVOBWNFB-TYNCELHUSA-N -1 3 454.487 2.533 40 5 JFBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21 ZINC000040390747 569825096 /nfs/dbraw/zinc/82/50/96/569825096.db2.gz AREOKHDJMIYVCC-QGZVFWFLSA-N -1 3 474.477 2.614 40 5 JFBBHM COc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(C)cc3)[n-]c(=O)c21 ZINC000040400497 569827506 /nfs/dbraw/zinc/82/75/06/569827506.db2.gz OVASNEJFDHKEGU-CQSZACIVSA-N -1 3 464.438 2.803 40 5 JFBBHM CC[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(C)c([N+](=O)[O-])c1)CC(=O)N2 ZINC000139116733 569867204 /nfs/dbraw/zinc/86/72/04/569867204.db2.gz ZQCXBRKTYDMKIM-LSDHHAIUSA-N -1 3 454.487 2.820 40 5 JFBBHM CC[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(C)c([N+](=O)[O-])c1)CC(=O)N2 ZINC000040390586 569825139 /nfs/dbraw/zinc/82/51/39/569825139.db2.gz ZQCXBRKTYDMKIM-GJZGRUSLSA-N -1 3 454.487 2.820 40 5 JFBBHM COc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(F)cc3)[n-]c(=O)c21 ZINC000040399738 569826942 /nfs/dbraw/zinc/82/69/42/569826942.db2.gz OGJXFDBDVMBBNM-ZDUSSCGKSA-N -1 3 468.401 2.634 40 5 JFBBHM COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)CC(=O)N3)cc1 ZINC000040399930 569826991 /nfs/dbraw/zinc/82/69/91/569826991.db2.gz KWIHBIMUDXTQDF-AWEZNQCLSA-N -1 3 480.437 2.503 40 5 JFBBHM COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2cc([N+](=O)[O-])ccc2C)CC(=O)N3)cc1 ZINC000040399912 569827023 /nfs/dbraw/zinc/82/70/23/569827023.db2.gz LARWFBZMWKZUDW-HNNXBMFYSA-N -1 3 464.438 2.803 40 5 JFBBHM COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1OC)CC(=O)N2 ZINC000040400126 569827223 /nfs/dbraw/zinc/82/72/23/569827223.db2.gz OXLSLZYPGIXOAE-GFCCVEGCSA-N -1 3 480.437 2.503 40 5 JFBBHM