smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-n2c3nc4ccc(C(C)C)cc4cc3cc3c(=O)[n-]c(=O)nc2-3)cc1 ZINC000041074110 523324425 /nfs/dbraw/zinc/32/44/25/523324425.db2.gz KBSXGSJADFIBSE-UHFFFAOYSA-N -1 0 412.449 3.859 40 5 HHBBRM O=c1nc(C(F)(F)F)cc(C=Cc2cc(Br)cc([N+](=O)[O-])c2[O-])[nH]1 ZINC000408720588 559225030 /nfs/dbraw/zinc/22/50/30/559225030.db2.gz VZYZBPYKNSBHEP-OWOJBTEDSA-N -1 0 406.114 3.748 40 5 HHBBRM O=C([O-])[C@@H]1CS[C@@H](c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)o2)N1 ZINC000408991029 560662331 /nfs/dbraw/zinc/66/23/31/560662331.db2.gz MJDAVWVZZFCIFF-ZANVPECISA-N -1 0 409.470 3.737 40 5 HHBBRM CCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c1[O-] ZINC000409005826 560664545 /nfs/dbraw/zinc/66/45/45/560664545.db2.gz GMCZUPZLQQFTLK-BOPFTXTBSA-N -1 0 414.439 3.978 40 5 HHBBRM O=C1S/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C(=O)N1CC1CCCCC1 ZINC000409132465 560680587 /nfs/dbraw/zinc/68/05/87/560680587.db2.gz ZXJFOZIJCSHZHG-VGOFMYFVSA-N -1 0 407.404 3.825 40 5 HHBBRM CCOc1cc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc([N+](=O)[O-])c1[O-] ZINC000222570295 568763912 /nfs/dbraw/zinc/76/39/12/568763912.db2.gz FIBWINWCTQEXCC-GOPGUHFVSA-N -1 0 400.460 3.683 40 5 HHBBRM CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(OC)c([O-])c([N+](=O)[O-])c3)N21 ZINC000222653312 568766866 /nfs/dbraw/zinc/76/68/66/568766866.db2.gz UTTWTUGJHRNNFU-OAUYIBNBSA-N -1 0 400.460 3.683 40 5 HHBBRM O=C([O-])c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1 ZINC000017088820 569273957 /nfs/dbraw/zinc/27/39/57/569273957.db2.gz PXRBEBVICQJHBD-UHFFFAOYSA-N -1 0 411.395 3.680 40 5 HHBBRM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])o1 ZINC000408632793 559222627 /nfs/dbraw/zinc/22/26/27/559222627.db2.gz SRXODXUZIGWJRG-NVNXTCNLSA-N -1 0 403.372 3.773 40 5 HHBBRM CCOc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)[O-])cc1[N+](=O)[O-] ZINC000004680131 560735933 /nfs/dbraw/zinc/73/59/33/560735933.db2.gz KMXFXXSPBBCMMS-UHFFFAOYSA-N -1 0 409.192 3.707 40 5 HHBBRM O=C([O-])c1ccccc1N1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O ZINC000004017252 568933450 /nfs/dbraw/zinc/93/34/50/568933450.db2.gz BUEWBKBNGQJCEJ-UHFFFAOYSA-N -1 0 404.334 3.886 40 5 HHBBRM CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409202033 560693231 /nfs/dbraw/zinc/69/32/31/560693231.db2.gz NUNZAQPIKZZPFI-ATVHPVEESA-N -1 0 414.439 3.978 40 5 HHBBRM O=C([O-])c1ccc(NC(=O)c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000005197236 560737152 /nfs/dbraw/zinc/73/71/52/560737152.db2.gz OBVMKEAMSWJLPN-UHFFFAOYSA-N -1 0 405.366 3.798 40 5 HHBBRM CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(OC)c([O-])c([N+](=O)[O-])c3)N21 ZINC000260784089 568738891 /nfs/dbraw/zinc/73/88/91/568738891.db2.gz UTTWTUGJHRNNFU-JLZZUVOBSA-N -1 0 400.460 3.683 40 5 HHBBRM O=C([O-])CCc1nc(-c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)no1 ZINC000071195302 571304283 /nfs/dbraw/zinc/30/42/83/571304283.db2.gz JDLQAYDOFFFFHB-UHFFFAOYSA-N -1 0 405.370 3.515 40 5 HHBBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000006352407 557699924 /nfs/dbraw/zinc/69/99/24/557699924.db2.gz MIQMTBDGZCSTOJ-UHFFFAOYSA-N -1 0 411.439 3.956 40 5 HHBBRM O=C(CN1C(=O)SC(=Cc2ccc([O-])c([N+](=O)[O-])c2)C1=O)c1ccc(Cl)cc1 ZINC000409366141 559248742 /nfs/dbraw/zinc/24/87/42/559248742.db2.gz ZAQJABIKYJXUHG-LZYBPNLTSA-N -1 0 418.814 3.873 40 5 HHBBRM O=C1N/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Cl)cc1Cl ZINC000408961700 560658326 /nfs/dbraw/zinc/65/83/26/560658326.db2.gz DLFOVHULMRNMBD-ACAGNQJTSA-N -1 0 408.197 3.700 40 5 HHBBRM O=C([O-])[C@@H]1CS[C@H](c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)o2)N1 ZINC000408991026 560662271 /nfs/dbraw/zinc/66/22/71/560662271.db2.gz MJDAVWVZZFCIFF-TVQRCGJNSA-N -1 0 409.470 3.737 40 5 HHBBRM O=C([O-])c1cc(Cl)ccc1NC(=S)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000016384490 569040023 /nfs/dbraw/zinc/04/00/23/569040023.db2.gz ZFRLSTQUWVDMOT-UHFFFAOYSA-N -1 0 414.226 3.727 40 5 HHBBRM O=C(c1ccccc1[N-]S(=O)(=O)Cc1cccc([N+](=O)[O-])c1)N1CCCCCC1 ZINC000044950132 526806958 /nfs/dbraw/zinc/80/69/58/526806958.db2.gz NCCHOUAANOKHCS-UHFFFAOYSA-N -1 0 417.487 3.553 40 5 HHBBRM O=C([O-])CN1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O ZINC000409124294 560680729 /nfs/dbraw/zinc/68/07/29/560680729.db2.gz BBTGOFURHMQRKM-AWNIVKPZSA-N -1 0 408.775 3.629 40 5 HHBBRM O=C([O-])CN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1=O ZINC000409129619 560681628 /nfs/dbraw/zinc/68/16/28/560681628.db2.gz UYWZARPEOZYKOC-AWNIVKPZSA-N -1 0 408.775 3.629 40 5 HHBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)[nH]1 ZINC000409309469 560708351 /nfs/dbraw/zinc/70/83/51/560708351.db2.gz HVUMYQBYOOCBFQ-DJWKRKHSSA-N -1 0 404.722 3.788 40 5 HHBBRM O=C([O-])c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016400862 569041167 /nfs/dbraw/zinc/04/11/67/569041167.db2.gz FVKOMEQUIZYLRH-UHFFFAOYSA-N -1 0 414.226 3.727 40 5 HHBBRM O=C([O-])CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225037486 569323483 /nfs/dbraw/zinc/32/34/83/569323483.db2.gz WQYIHCOMCHGZHC-UHFFFAOYSA-N -1 0 412.423 3.542 40 5 HHBBRM CCOC(=O)c1c([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000020047984 521413258 /nfs/dbraw/zinc/41/32/58/521413258.db2.gz MZSVRUXLCKPMQM-UHFFFAOYSA-N -1 0 424.500 3.654 40 5 HHBBRM O=C([O-])[C@H]1CS[C@H](c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)o2)N1 ZINC000408991020 560662275 /nfs/dbraw/zinc/66/22/75/560662275.db2.gz MJDAVWVZZFCIFF-NOZJJQNGSA-N -1 0 409.470 3.737 40 5 HHBBRM COc1ccc(C(=O)[O-])cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)CC1 ZINC000020142824 568590035 /nfs/dbraw/zinc/59/00/35/568590035.db2.gz XVGYFYSKFPVVHQ-UHFFFAOYSA-N -1 0 413.430 3.790 40 5 HHBBRM CC(C)COc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1Br ZINC000408599977 557510167 /nfs/dbraw/zinc/51/01/67/557510167.db2.gz QBNBTVZEKBBBOC-HWKANZROSA-N -1 0 410.224 3.764 40 5 HHBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccccc2OCc2c(F)cccc2Cl)[nH]1 ZINC000035386161 557704685 /nfs/dbraw/zinc/70/46/85/557704685.db2.gz HCULLJFIMDRZKX-CMDGGOBGSA-N -1 0 417.780 3.926 40 5 HHBBRM O=C([N-]N1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000408988838 559236451 /nfs/dbraw/zinc/23/64/51/559236451.db2.gz GCZFEXUKPDJWSX-ZROIWOOFSA-N -1 0 403.803 3.630 40 5 HHBBRM O=C([O-])c1cccc2cccc(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)c21 ZINC000020496197 568613446 /nfs/dbraw/zinc/61/34/46/568613446.db2.gz QMOKLLWDNFKOOU-UHFFFAOYSA-N -1 0 404.338 3.749 40 5 HHBBRM CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(OC)c([O-])c([N+](=O)[O-])c3)N21 ZINC000260784083 568738886 /nfs/dbraw/zinc/73/88/86/568738886.db2.gz UTTWTUGJHRNNFU-DQYPLSBCSA-N -1 0 400.460 3.683 40 5 HHBBRM O=C([O-])c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000016399789 569041141 /nfs/dbraw/zinc/04/11/41/569041141.db2.gz IWOUMEKXSGWKCG-UHFFFAOYSA-N -1 0 414.226 3.727 40 5 HHBBRM COc1c(Cl)cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2[O-])cc1Cl ZINC000017090478 569273355 /nfs/dbraw/zinc/27/33/55/569273355.db2.gz NUXCKZPUWOIOIS-UHFFFAOYSA-N -1 0 416.242 3.743 40 5 HHBBRM O=C([O-])c1ccccc1NC(=S)NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000017088819 569274325 /nfs/dbraw/zinc/27/43/25/569274325.db2.gz DRXYNVONHASIFJ-UHFFFAOYSA-N -1 0 411.395 3.680 40 5 HHBBRM O=C([O-])CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225012272 569323318 /nfs/dbraw/zinc/32/33/18/569323318.db2.gz BEZGINWUOCEYQJ-UHFFFAOYSA-N -1 0 412.423 3.542 40 5 HHBBRM COC(=O)c1ccc(-c2c3ccc([O-])cc3oc3cc(=O)ccc2-3)c(C(=O)OC)c1 ZINC000004582331 557569720 /nfs/dbraw/zinc/56/97/20/557569720.db2.gz YXVULHHLRKBYJX-UHFFFAOYSA-N -1 0 404.374 3.844 40 5 HHBBRM CCn1c(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)nnc1-c1ccc(C)cc1 ZINC000409151802 560684056 /nfs/dbraw/zinc/68/40/56/560684056.db2.gz HPCBFLPSONDKSQ-UHFFFAOYSA-N -1 0 413.459 3.618 40 5 HHBBRM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1 ZINC000409300690 560707866 /nfs/dbraw/zinc/70/78/66/560707866.db2.gz ABMHROWMRFMREX-NTMALXAHSA-N -1 0 409.398 3.944 40 5 HHBBRM O=c1[nH]c(C=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)nc([O-])c1[N+](=O)[O-] ZINC000409333525 560710648 /nfs/dbraw/zinc/71/06/48/560710648.db2.gz SOPJZUONHNKYRZ-UTCJRWHESA-N -1 0 404.722 3.788 40 5 HHBBRM C[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000100767303 560726295 /nfs/dbraw/zinc/72/62/95/560726295.db2.gz DBFROQUVDRUPBV-HRCADAONSA-N -1 0 423.465 3.721 40 5 HHBBRM CCOC(=O)c1c([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000040945752 571248082 /nfs/dbraw/zinc/24/80/82/571248082.db2.gz CNQBYJIDYVDFRN-UHFFFAOYSA-N -1 0 410.473 3.513 40 5 HHBBRM CCOC(=O)c1c([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)sc2c1CCCC2 ZINC000014398675 559165602 /nfs/dbraw/zinc/16/56/02/559165602.db2.gz TXVOTARUIJOBMG-UHFFFAOYSA-N -1 0 424.500 3.821 40 5 HHBBRM O=C([O-])c1cc(Cl)ccc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000016385782 569040182 /nfs/dbraw/zinc/04/01/82/569040182.db2.gz SVAJKUBJRWEQTJ-UHFFFAOYSA-N -1 0 414.226 3.727 40 5 HHBBRM CCc1nc(SC(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)C(=O)[O-])n[nH]1 ZINC000408631838 559222289 /nfs/dbraw/zinc/22/22/89/559222289.db2.gz MCCFBMYEXMZCRB-DHDCSXOGSA-N -1 0 416.415 3.762 40 5 HHBBRM COc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c1[O-] ZINC000409007688 560664748 /nfs/dbraw/zinc/66/47/48/560664748.db2.gz QRWJNAUKZSCNNY-YBEGLDIGSA-N -1 0 400.412 3.588 40 5 HHBBRM CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000106680487 560893028 /nfs/dbraw/zinc/89/30/28/560893028.db2.gz OICIEYWLTAHIKS-YBEGLDIGSA-N -1 0 400.412 3.936 40 5 HHBBRM O=C([O-])c1ccccc1NC(=S)NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000006615601 569074209 /nfs/dbraw/zinc/07/42/09/569074209.db2.gz HOLQDICJLRZBLB-UHFFFAOYSA-N -1 0 411.395 3.680 40 5 HHBBRM O=C([O-])c1cccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000006615216 569074223 /nfs/dbraw/zinc/07/42/23/569074223.db2.gz VRXLLYRCQSYANB-UHFFFAOYSA-N -1 0 411.395 3.680 40 5 HHBBRM O=C([O-])c1cc(NC(=S)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl ZINC000017089741 569273739 /nfs/dbraw/zinc/27/37/39/569273739.db2.gz SFZKHIZGHUUXGQ-UHFFFAOYSA-N -1 0 414.226 3.727 40 5 HHBBRM Cc1c(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2)cccc1[N+](=O)[O-] ZINC000409411248 560721434 /nfs/dbraw/zinc/72/14/34/560721434.db2.gz VFYSVXXOYSFVLM-UHFFFAOYSA-N -1 0 411.439 3.956 40 5 HHBBRM Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)cc(C(=O)[O-])c1O ZINC000020142844 568590082 /nfs/dbraw/zinc/59/00/82/568590082.db2.gz PUWMBIMZFHETGL-UHFFFAOYSA-N -1 0 413.430 3.796 40 5 HHBBRM O=C([O-])c1cc([N+](=O)[O-])cc2nc(-c3ccc(I)cc3)oc21 ZINC000073641737 558849687 /nfs/dbraw/zinc/84/96/87/558849687.db2.gz UZNADDVEHZDFDT-UHFFFAOYSA-N -1 0 410.123 3.706 40 5 HHBBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1nnc(SCc2ccccc2)s1 ZINC000224324876 569057363 /nfs/dbraw/zinc/05/73/63/569057363.db2.gz SYEQBGZOIFSNKV-UHFFFAOYSA-N -1 0 422.513 3.848 40 5 HHBBRM COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])o1 ZINC000408631222 559222335 /nfs/dbraw/zinc/22/23/35/559222335.db2.gz GIRZUAXLZQJHTG-NVNXTCNLSA-N -1 0 403.372 3.773 40 5 HHBBRM Cc1c(OCC(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)ccc2c3ccccc3c(=O)oc12 ZINC000100765679 560726270 /nfs/dbraw/zinc/72/62/70/560726270.db2.gz TTXZRTYXXNRVMA-IYBDPMFKSA-N -1 0 423.465 3.641 40 5 HHBBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)NC1CCCCC1 ZINC000014399774 560842154 /nfs/dbraw/zinc/84/21/54/560842154.db2.gz VEKLSTOXIISTPJ-UHFFFAOYSA-N -1 0 417.487 3.767 40 5 HHBBRM O=C([O-])COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008703682 132332268 /nfs/dbraw/zinc/33/22/68/132332268.db2.gz XPOZMZORTHEJDV-NRFANRHFSA-N -1 0 419.393 3.829 40 5 HHBBRM Cc1ccc(-c2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])o2)c(Br)c1 ZINC000035147570 557451740 /nfs/dbraw/zinc/45/17/40/557451740.db2.gz AJGGSMQSJUTDIP-ZZXKWVIFSA-N -1 0 418.203 3.885 40 5 HHBBRM Cc1ccc(C(=O)N2[C@@H](C(=O)[O-])COC23CCC(C(C)(C)C)CC3)cc1[N+](=O)[O-] ZINC000071980495 559163491 /nfs/dbraw/zinc/16/34/91/559163491.db2.gz HULDBQWASSJBJL-FIWNRLKKSA-N -1 0 404.463 3.761 40 5 HHBBRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000020142944 568590302 /nfs/dbraw/zinc/59/03/02/568590302.db2.gz UMCKONKBIMHHFR-UHFFFAOYSA-N -1 0 419.821 3.808 40 5 HHBBRM O=C([O-])c1cccc2cccc(C(=O)Nc3nnc(-c4cccc([N+](=O)[O-])c4)o3)c21 ZINC000020496160 568613774 /nfs/dbraw/zinc/61/37/74/568613774.db2.gz ZQEVIZCEJXKIFS-UHFFFAOYSA-N -1 0 404.338 3.749 40 5 HHBBRM CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc([N+](=O)[O-])c1[O-] ZINC000222570102 568763753 /nfs/dbraw/zinc/76/37/53/568763753.db2.gz FIBWINWCTQEXCC-YMRXKLBXSA-N -1 0 400.460 3.683 40 5 HHBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc([N+](=O)[O-])o2)C(=O)[O-])n[nH]1 ZINC000408631130 559222324 /nfs/dbraw/zinc/22/23/24/559222324.db2.gz FDHXWFXZCSVZDO-GHXNOFRVSA-N -1 0 422.806 3.853 40 5 HHBBRM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1nnc(SCc2ccccc2)s1 ZINC000225556466 568773264 /nfs/dbraw/zinc/77/32/64/568773264.db2.gz CNKWNXQDYVGMNM-UHFFFAOYSA-N -1 0 408.486 3.539 40 5 HHBBRM Cc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccc(Cl)cc3)s2)cc1[N+](=O)[O-] ZINC000225015226 569323511 /nfs/dbraw/zinc/32/35/11/569323511.db2.gz OINQAZOFZDSGAT-UHFFFAOYSA-N -1 0 410.864 3.876 40 5 HHBBRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCCCC2)cc1[N+](=O)[O-] ZINC000408615998 559221612 /nfs/dbraw/zinc/22/16/12/559221612.db2.gz DSNQNURBOZWWQQ-UHFFFAOYSA-N -1 0 417.487 3.720 40 5 HHBBRM CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1 ZINC000003966770 560191857 /nfs/dbraw/zinc/19/18/57/560191857.db2.gz WNIPBGJWMANRGA-UHFFFAOYSA-N -1 0 412.512 3.518 40 5 in-vitro HHBBRM O=C1[C@@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1[O-])C1c3ccccc3C2c2ccccc21 ZINC000005604746 560628904 /nfs/dbraw/zinc/62/89/04/560628904.db2.gz GDGULFYXNBYCAW-UJKMTWAASA-N -1 0 412.401 3.697 40 5 HHBBRM O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1[O-])C1c3ccccc3C2c2ccccc21 ZINC000005604743 560628918 /nfs/dbraw/zinc/62/89/18/560628918.db2.gz GDGULFYXNBYCAW-LIKPIUCQSA-N -1 0 412.401 3.697 40 5 HHBBRM Cc1ccc(S(=O)(=O)[N-]c2nnc(SCc3ccccc3)s2)cc1[N+](=O)[O-] ZINC000223183644 568922069 /nfs/dbraw/zinc/92/20/69/568922069.db2.gz DCCJACXTWAJBBY-UHFFFAOYSA-N -1 0 422.513 3.848 40 5 HHBBRM O=C([O-])COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008703681 132332296 /nfs/dbraw/zinc/33/22/96/132332296.db2.gz XPOZMZORTHEJDV-OAQYLSRUSA-N -1 0 419.393 3.829 40 5 HHBBRM C[C@@H](Oc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000100767300 560726257 /nfs/dbraw/zinc/72/62/57/560726257.db2.gz DBFROQUVDRUPBV-OAGGEKHMSA-N -1 0 423.465 3.721 40 5 HHBBRM O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)[N-]c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000223265609 568933846 /nfs/dbraw/zinc/93/38/46/568933846.db2.gz FDQKQWYCNWOJIA-UHFFFAOYSA-N -1 0 423.450 3.599 40 5 HHBBRM O=C([O-])c1cc(Cl)ccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000016385723 569040167 /nfs/dbraw/zinc/04/01/67/569040167.db2.gz FAVAPOXXXDSALW-UHFFFAOYSA-N -1 0 414.226 3.727 40 5 HHBBRM COc1ccc(C(=O)[O-])cc1NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1 ZINC000020142630 523767539 /nfs/dbraw/zinc/76/75/39/523767539.db2.gz DUQXNHHJXBFRDT-UHFFFAOYSA-N -1 0 413.430 3.790 40 5 HHBBRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000020142728 568590279 /nfs/dbraw/zinc/59/02/79/568590279.db2.gz NDFCKMLMUKGPPK-UHFFFAOYSA-N -1 0 419.821 3.808 40 5 HHBBRM O=C([O-])c1cc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1Cl ZINC000017089742 569274260 /nfs/dbraw/zinc/27/42/60/569274260.db2.gz QJIZFRLSWTXSMB-UHFFFAOYSA-N -1 0 414.226 3.727 40 5 HHBBRM CCOC(=O)c1c([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])sc2c1CCCC2 ZINC000040945577 571248095 /nfs/dbraw/zinc/24/80/95/571248095.db2.gz JFQFYMSPQNEBLN-UHFFFAOYSA-N -1 0 410.473 3.513 40 5 HHBBRM COc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c1[O-] ZINC000409140122 560683294 /nfs/dbraw/zinc/68/32/94/560683294.db2.gz CXERZRBZWVGSQI-GZTJUZNOSA-N -1 0 414.439 3.978 40 5 HHBBRM CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)cc([N+](=O)[O-])c1[O-] ZINC000260759228 568737675 /nfs/dbraw/zinc/73/76/75/568737675.db2.gz FIBWINWCTQEXCC-ZTFRIQLXSA-N -1 0 400.460 3.683 40 5 HHBBRM CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(OC)c([O-])c([N+](=O)[O-])c3)N21 ZINC000222653493 568766832 /nfs/dbraw/zinc/76/68/32/568766832.db2.gz UTTWTUGJHRNNFU-JCURWCKSSA-N -1 0 400.460 3.683 40 5 HHBBRM O=c1oc(-c2ccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)nc2ccccc12 ZINC000010109669 569395192 /nfs/dbraw/zinc/39/51/92/569395192.db2.gz PENDKPWCNNYSRW-UHFFFAOYSA-N -1 0 423.406 3.564 40 5 HHBBRM O=Cc1cc([N+](=O)[O-])ccc1Sc1nc(-c2cc(Br)ccc2[O-])n[nH]1 ZINC000408608915 559221268 /nfs/dbraw/zinc/22/12/68/559221268.db2.gz XPQYDNBJKLAJEY-UHFFFAOYSA-N -1 0 421.232 3.812 40 5 HHBBRM O=C1N/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 ZINC000408962956 560658706 /nfs/dbraw/zinc/65/87/06/560658706.db2.gz LKJKFLBYLHUNMV-MLPAPPSSSA-N -1 0 408.197 3.700 40 5 HHBBRM O=C([O-])CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224759090 569287400 /nfs/dbraw/zinc/28/74/00/569287400.db2.gz FIHJDXDQLPRCRN-UHFFFAOYSA-N -1 0 412.423 3.542 40 5 HHBBRM O=C1[C@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1[O-])C1c3ccccc3C2c2ccccc21 ZINC000018096784 569383448 /nfs/dbraw/zinc/38/34/48/569383448.db2.gz GDGULFYXNBYCAW-JQBYJRRVSA-N -1 0 412.401 3.697 40 5 HHBBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)N1CCCCCC1 ZINC000014397056 559165248 /nfs/dbraw/zinc/16/52/48/559165248.db2.gz FHONIBHHDVOHNP-UHFFFAOYSA-N -1 0 417.487 3.720 40 5 HHBBRM COc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])o1 ZINC000409195501 560690195 /nfs/dbraw/zinc/69/01/95/560690195.db2.gz VUZIHBWDYFFAJT-NVNXTCNLSA-N -1 0 402.388 3.508 40 5 HHBBRM CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc([N+](=O)[O-])c1[O-] ZINC000222570236 568763638 /nfs/dbraw/zinc/76/36/38/568763638.db2.gz FIBWINWCTQEXCC-MZPVMMEZSA-N -1 0 400.460 3.683 40 5 HHBBRM CCOc1cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc([N+](=O)[O-])c1[O-] ZINC000222570176 568763743 /nfs/dbraw/zinc/76/37/43/568763743.db2.gz FIBWINWCTQEXCC-JECHBYEQSA-N -1 0 400.460 3.683 40 5 HHBBRM O=C(NC1CCCCC1)c1ccccc1[N-]S(=O)(=O)Cc1cccc([N+](=O)[O-])c1 ZINC000216414851 568824837 /nfs/dbraw/zinc/82/48/37/568824837.db2.gz UFNWAFZVSPEDNC-UHFFFAOYSA-N -1 0 417.487 3.599 40 5 HHBBRM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2nnc(SCc3ccccc3)s2)cc1 ZINC000223160934 568917183 /nfs/dbraw/zinc/91/71/83/568917183.db2.gz IZBOBYZORBLHNE-UHFFFAOYSA-N -1 0 408.486 3.539 40 5 HHBBRM COc1cc([N+](=O)[O-])cc(/C=C(/Sc2nc3ccccc3o2)C(=O)[O-])c1OC ZINC000211512217 568917453 /nfs/dbraw/zinc/91/74/53/568917453.db2.gz VKNYZLNAVLRYNC-OVCLIPMQSA-N -1 0 402.384 3.971 40 5 HHBBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1nnc(-c2ccc(Cl)cc2)s1 ZINC000223176595 568920885 /nfs/dbraw/zinc/92/08/85/568920885.db2.gz GFVRDIJMTSVEKO-UHFFFAOYSA-N -1 0 410.864 3.876 40 5 HHBBRM COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409008409 559237323 /nfs/dbraw/zinc/23/73/23/559237323.db2.gz YBJNTOLGDBJVLI-WJDWOHSUSA-N -1 0 400.412 3.588 40 5 HHBBRM CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(OC)c([O-])c([N+](=O)[O-])c3)N21 ZINC000222653432 568766891 /nfs/dbraw/zinc/76/68/91/568766891.db2.gz UTTWTUGJHRNNFU-CSMYWGQOSA-N -1 0 400.460 3.683 40 5 HHBBRM O=C([O-])c1ccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1 ZINC000006615213 569074237 /nfs/dbraw/zinc/07/42/37/569074237.db2.gz PZMFJVKLQFELFB-UHFFFAOYSA-N -1 0 411.395 3.680 40 5 HHBBRM COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000017090479 569273737 /nfs/dbraw/zinc/27/37/37/569273737.db2.gz GWMKPNGNXSLKFX-UHFFFAOYSA-N -1 0 416.242 3.743 40 5 HHBBRM COc1ccccc1N1C(=O)S/C(=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)C1=O ZINC000409057213 559239465 /nfs/dbraw/zinc/23/94/65/559239465.db2.gz JXEFWOUIHGEZIC-DHDCSXOGSA-N -1 0 402.384 3.559 40 5 HHBBRM CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(OC)c([O-])c([N+](=O)[O-])c3)N21 ZINC000222653368 568766799 /nfs/dbraw/zinc/76/67/99/568766799.db2.gz UTTWTUGJHRNNFU-AFAVFJNCSA-N -1 0 400.460 3.683 40 5 HHBBRM Cc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000016347661 569031850 /nfs/dbraw/zinc/03/18/50/569031850.db2.gz QSDWRUGRTGBHKG-QPJJXVBHSA-N -1 0 419.846 3.781 40 5 HHBBRM O=C([O-])c1cc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1Cl ZINC000017089744 569274503 /nfs/dbraw/zinc/27/45/03/569274503.db2.gz QLEWBVYXYAHVLM-UHFFFAOYSA-N -1 0 414.226 3.727 40 5 HHBBRM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2nnc(SCc3ccccc3)s2)c1 ZINC000223886427 569032151 /nfs/dbraw/zinc/03/21/51/569032151.db2.gz UYUMYVJUYZYWTJ-UHFFFAOYSA-N -1 0 408.486 3.539 40 5 HHBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccccc2OCc2cccc3ccccc32)[nH]1 ZINC000006496660 569333073 /nfs/dbraw/zinc/33/30/73/569333073.db2.gz MAHKWQDSQBBRBV-OUKQBFOZSA-N -1 0 415.405 3.874 40 5 HHBBRM Cc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2[O-])cc1N1C(=O)c2ccccc2C1=O ZINC000018052120 569383430 /nfs/dbraw/zinc/38/34/30/569383430.db2.gz YRFYBTMKQUSQON-UHFFFAOYSA-N -1 0 417.377 3.662 40 5 HHBBRM CC(C)COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1Br ZINC000408599944 557510259 /nfs/dbraw/zinc/51/02/59/557510259.db2.gz PFPYODQLRPSAQM-GQCTYLIASA-N -1 0 410.224 3.764 40 5 HHBBRM O=C1S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1CCOc1ccc(F)cc1 ZINC000409051533 560670126 /nfs/dbraw/zinc/67/01/26/560670126.db2.gz AZSDXBZNOHVRNF-YBEGLDIGSA-N -1 0 404.375 3.555 40 5 HHBBRM CCn1c(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)nnc1-c1ccccc1C ZINC000409169319 560686520 /nfs/dbraw/zinc/68/65/20/560686520.db2.gz PKBGBXNKRFJXPR-UHFFFAOYSA-N -1 0 413.459 3.618 40 5 HHBBRM Cc1c(NC(=S)NC(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)cccc1C(=O)[O-] ZINC000017092014 569274095 /nfs/dbraw/zinc/27/40/95/569274095.db2.gz VXHUQZHTQLYTPV-SOFGYWHQSA-N -1 0 419.846 3.781 40 5 HHBBRM O=C([O-])c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000017089740 569274359 /nfs/dbraw/zinc/27/43/59/569274359.db2.gz OPRFBQYZEZLZTR-UHFFFAOYSA-N -1 0 414.226 3.727 40 5 HHBBRM O=C([O-])c1ccc(Cl)c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000017089743 569274494 /nfs/dbraw/zinc/27/44/94/569274494.db2.gz KPYWNKYTGAUNTN-UHFFFAOYSA-N -1 0 414.226 3.727 40 5 HHBBRM O=C([O-])c1cc([N+](=O)[O-])cc2nc(-c3cccc(I)c3)oc21 ZINC000073641697 558849719 /nfs/dbraw/zinc/84/97/19/558849719.db2.gz JYSNUBMPNTUGTI-UHFFFAOYSA-N -1 0 410.123 3.706 40 5 HHBBRM O=C(NC(=S)Nc1ccccc1[S-])c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000408627552 559222099 /nfs/dbraw/zinc/22/20/99/559222099.db2.gz LOEBTGIJOPZHJK-UHFFFAOYSA-N -1 0 402.501 3.611 40 5 HHBBRM COc1ccc(-c2ccc(C(=O)Nc3cc(C)c(O)c(C(=O)[O-])c3)o2)c([N+](=O)[O-])c1 ZINC000020140670 568590039 /nfs/dbraw/zinc/59/00/39/568590039.db2.gz SSEMRXXBJKXCPS-UHFFFAOYSA-N -1 0 412.354 3.828 40 5 HHBBRM O=C([O-])CN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc2ccccc2c1 ZINC000225068192 569324807 /nfs/dbraw/zinc/32/48/07/569324807.db2.gz CHEPVIFPNJUERT-UHFFFAOYSA-N -1 0 420.830 3.681 40 5 HHBBRM O=C([N-]c1ccccc1F)c1sc2c(cc(C(F)(F)F)cc2[N+](=O)[O-])[n+]1[O-] ZINC000002160946 960470124 /nfs/dbraw/zinc/47/01/24/960470124.db2.gz FKUHWMYHEBMTKP-UHFFFAOYSA-N -1 0 401.297 3.853 40 5 HHBBRM Cc1cc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc(C(=O)[O-])c1O ZINC000020142648 525248633 /nfs/dbraw/zinc/24/86/33/525248633.db2.gz WTARPDPOMUWSLR-UHFFFAOYSA-N -1 0 413.430 3.796 40 5 HHBBRM Cc1ccc(C(=O)N2[C@H](C(=O)[O-])COC23CCC(C(C)(C)C)CC3)cc1[N+](=O)[O-] ZINC000071980494 559163626 /nfs/dbraw/zinc/16/36/26/559163626.db2.gz HULDBQWASSJBJL-LBKMDBTOSA-N -1 0 404.463 3.761 40 5 HHBBRM O=c1[n-]n(-c2ccc(Cl)c(Cl)c2)c(O)c1Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000104836317 560855236 /nfs/dbraw/zinc/85/52/36/560855236.db2.gz FVSHIFCYIVHVRZ-SNVBAGLBSA-N -1 0 424.196 3.707 40 5 HHBBRM COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000106703111 560893267 /nfs/dbraw/zinc/89/32/67/560893267.db2.gz OUOFDSHGBXKXNT-SXGWCWSVSA-N -1 0 400.412 3.854 40 5 HHBBRM Cc1cccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3)c2)c1 ZINC000000823231 568497778 /nfs/dbraw/zinc/49/77/78/568497778.db2.gz ZTFYLGRYRYYIJB-UHFFFAOYSA-N -1 0 411.439 3.956 40 5 HHBBRM COc1ccc(-c2ccc(C(=O)Nc3cc(C(=O)[O-])ccc3OC)o2)c([N+](=O)[O-])c1 ZINC000020140644 568590207 /nfs/dbraw/zinc/59/02/07/568590207.db2.gz HJVOXZVXYIHNRL-UHFFFAOYSA-N -1 0 412.354 3.823 40 5 HHBBRM O=c1oc2c(cc([N-]S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2Cl)s1 ZINC000012112437 569399625 /nfs/dbraw/zinc/39/96/25/569399625.db2.gz LQKCWCSJUZIOMH-UHFFFAOYSA-N -1 0 421.239 3.870 40 5 HHBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3c(F)cccc3Cl)cc2)[nH]1 ZINC000035386598 557704622 /nfs/dbraw/zinc/70/46/22/557704622.db2.gz CJXDIMHAPAPENG-RMKNXTFCSA-N -1 0 417.780 3.926 40 5 HHBBRM CCn1c(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)nnc1-c1cccc(C)c1 ZINC000409126528 560681128 /nfs/dbraw/zinc/68/11/28/560681128.db2.gz CALLFXGHYPUNGL-UHFFFAOYSA-N -1 0 413.459 3.618 40 5 HHBBRM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])o1 ZINC000409195951 560690340 /nfs/dbraw/zinc/69/03/40/560690340.db2.gz XCXVHQLYZUFFOB-NVNXTCNLSA-N -1 0 402.388 3.508 40 5 HHBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)[nH]1 ZINC000409325424 560710900 /nfs/dbraw/zinc/71/09/00/560710900.db2.gz YOMVUJNUHMMYIK-DJWKRKHSSA-N -1 0 404.722 3.788 40 5 HHBBRM O=C([N-]c1nnc(Cc2c[nH]c3ccccc23)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000059475020 568955663 /nfs/dbraw/zinc/95/56/63/568955663.db2.gz IMFSFMIXQYLILJ-UHFFFAOYSA-N -1 0 424.398 3.679 40 5 HHBBRM O=C([O-])CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O ZINC000209315037 569399181 /nfs/dbraw/zinc/39/91/81/569399181.db2.gz BTJZHHQXIOXADD-MLPAPPSSSA-N -1 0 408.775 3.629 40 5 HHBBRM O=[N+]([O-])c1ccccc1SNc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000003194621 571308262 /nfs/dbraw/zinc/30/82/62/571308262.db2.gz WZOIQUWWTQYRHZ-UHFFFAOYSA-N -1 0 408.486 3.971 40 5 HHBBRM COc1ccc(-c2ccc(C=C(Sc3nnc(C)[nH]3)C(=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000409190450 559243545 /nfs/dbraw/zinc/24/35/45/559243545.db2.gz NPQLSHZODHYQHV-NVNXTCNLSA-N -1 0 402.388 3.508 40 5 HHBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)[nH]1 ZINC000409309958 559247449 /nfs/dbraw/zinc/24/74/49/559247449.db2.gz ONFCMPJSJHKUCP-DJWKRKHSSA-N -1 0 404.722 3.788 40 5 HHBBRM O=C([O-])c1cccc2cccc(C(=O)Nc3nnc(-c4ccccc4[N+](=O)[O-])o3)c21 ZINC000020496230 568613849 /nfs/dbraw/zinc/61/38/49/568613849.db2.gz BKQORDGVXIEGBN-UHFFFAOYSA-N -1 0 404.338 3.749 40 5 HHBBRM CCc1nc(SC(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)C(=O)[O-])n[nH]1 ZINC000408630880 559222312 /nfs/dbraw/zinc/22/23/12/559222312.db2.gz DMCQFUBEIQCIIO-DHDCSXOGSA-N -1 0 416.415 3.762 40 5 HHBBRM COc1ccc(C(=O)NC(=S)Nc2cc(Cl)c([O-])c(Cl)c2)cc1[N+](=O)[O-] ZINC000032118879 523681815 /nfs/dbraw/zinc/68/18/15/523681815.db2.gz QVQKSGHUAXJHFB-UHFFFAOYSA-N -1 0 416.242 3.743 40 5 HHBBRM COc1ccc(-c2ccc(/C=C(\Sc3nnc(C)o3)C(=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000408631251 559222283 /nfs/dbraw/zinc/22/22/83/559222283.db2.gz HCKLJBFOASVFGC-NVNXTCNLSA-N -1 0 403.372 3.773 40 5 HHBBRM O=C([O-])[C@H]1CS[C@@H](c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)o2)N1 ZINC000408991023 560662273 /nfs/dbraw/zinc/66/22/73/560662273.db2.gz MJDAVWVZZFCIFF-RNCFNFMXSA-N -1 0 409.470 3.737 40 5 HHBBRM CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)cc([N+](=O)[O-])c1[O-] ZINC000260759224 568737698 /nfs/dbraw/zinc/73/76/98/568737698.db2.gz FIBWINWCTQEXCC-SSKCKEOISA-N -1 0 400.460 3.683 40 5 HHBBRM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000008205529 568982367 /nfs/dbraw/zinc/98/23/67/568982367.db2.gz MGDUPVAIBPTCPU-UHFFFAOYSA-N -1 0 411.439 3.956 40 5 HHBBRM O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1[O-])C(c1ccccc1)c1ccccc1 ZINC000035274168 569015993 /nfs/dbraw/zinc/01/59/93/569015993.db2.gz HDJOTDUAXZLCTL-UHFFFAOYSA-N -1 0 407.451 3.946 40 5 HHBBRM O=C([O-])c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-] ZINC000016449279 569051418 /nfs/dbraw/zinc/05/14/18/569051418.db2.gz WZAOJXPRUXBGLQ-UHFFFAOYSA-N -1 0 414.226 3.727 40 5 HHBBRM O=C([O-])c1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1 ZINC000017088821 569274226 /nfs/dbraw/zinc/27/42/26/569274226.db2.gz XLMYEMVVHOOVPM-UHFFFAOYSA-N -1 0 411.395 3.680 40 5 HHBBRM O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000010009721 569394916 /nfs/dbraw/zinc/39/49/16/569394916.db2.gz QCYPAJNFTRJYAD-UHFFFAOYSA-N -1 0 403.441 3.709 40 5 HHBBRM CCc1nc(SC(=Cc2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)C(=O)[O-])n[nH]1 ZINC000408632749 559222466 /nfs/dbraw/zinc/22/24/66/559222466.db2.gz SDDVXVUNLYAOMQ-DHDCSXOGSA-N -1 0 416.415 3.762 40 5 HHBBRM CCc1nc(SC(=Cc2ccc(-c3ccc(F)c([N+](=O)[O-])c3)o2)C(=O)[O-])n[nH]1 ZINC000213400786 569271980 /nfs/dbraw/zinc/27/19/80/569271980.db2.gz VKMXYZWJYDPZEC-ZSOIEALJSA-N -1 0 404.379 3.892 40 5 HHBBRM O=c1[n-]n(-c2ccc(Cl)c(Cl)c2)c(O)c1Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000019418446 569420835 /nfs/dbraw/zinc/42/08/35/569420835.db2.gz FVSHIFCYIVHVRZ-JTQLQIEISA-N -1 0 424.196 3.707 40 5 HHBBRM