smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)c1 ZINC000000754816 960456748 /nfs/dbraw/zinc/45/67/48/960456748.db2.gz VINRPVFEYCWQFE-UHFFFAOYSA-N -1 0 411.439 3.956 50 5 HHBARM O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000097992394 969182839 /nfs/dbraw/zinc/18/28/39/969182839.db2.gz YURUCIZPZXCFGM-XFFZJAGNSA-N -1 0 403.316 3.973 50 5 HHBARM Cc1cc(C)n(CCCNc2ccc(C(=O)c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])n1 ZINC000016050759 569028390 /nfs/dbraw/zinc/02/83/90/569028390.db2.gz MPFBEUJIUQMECD-UHFFFAOYSA-N -1 0 422.441 3.840 50 5 HHBARM O=C(Nc1cccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1)c1cccs1 ZINC000006270516 569035971 /nfs/dbraw/zinc/03/59/71/569035971.db2.gz PHAFTFXGVKDSQE-UHFFFAOYSA-N -1 0 403.441 3.709 50 5 HHBARM C[C@H]1CCC[C@H](C)N1C(=O)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000004980324 559220335 /nfs/dbraw/zinc/22/03/35/559220335.db2.gz FBKFVHLTUCCXFF-GJZGRUSLSA-N -1 0 417.487 3.799 50 5 HHBARM O=C([O-])c1ccc2c(=O)[nH]c(C(Cl)=Cc3ccc(Cl)c([N+](=O)[O-])c3)nc2c1 ZINC000006210632 569033168 /nfs/dbraw/zinc/03/31/68/569033168.db2.gz OQOYOSSSZYITAX-XGICHPGQSA-N -1 0 406.181 3.920 50 5 HHBARM O=C(c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCc2ccccc21 ZINC000009096760 571221083 /nfs/dbraw/zinc/22/10/83/571221083.db2.gz FJMQHWAQMJLPRW-UHFFFAOYSA-N -1 0 423.450 3.599 50 5 HHBARM CCCOc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000004602078 558843288 /nfs/dbraw/zinc/84/32/88/558843288.db2.gz IZANDHWUALMSLQ-INIZCTEOSA-N -1 0 406.822 3.983 50 5 HHBARM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3[C@@H](C)CC3(C)C)cc2)cc1[N+](=O)[O-] ZINC000048312050 568437054 /nfs/dbraw/zinc/43/70/54/568437054.db2.gz NWKGLSGPSGJWJK-AWEZNQCLSA-N -1 0 417.487 3.717 50 5 HHBARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000001185499 568821848 /nfs/dbraw/zinc/82/18/48/568821848.db2.gz AWMLFTWEBOTDID-UHFFFAOYSA-N -1 0 411.439 3.956 50 5 HHBARM Cc1ccc([N-]c2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)[n+]2[O-])cc1Br ZINC000016311829 569031193 /nfs/dbraw/zinc/03/11/93/569031193.db2.gz XAGHDXHPDNSXER-UHFFFAOYSA-N -1 0 424.642 3.882 50 5 HHBARM CCOc1ccc(OCC)c([N-]c2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)[n+]2[O-])c1 ZINC000016425755 569048225 /nfs/dbraw/zinc/04/82/25/569048225.db2.gz IYEQSQJWAFKZHP-UHFFFAOYSA-N -1 0 419.825 3.608 50 5 HHBARM O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000036329886 569139087 /nfs/dbraw/zinc/13/90/87/569139087.db2.gz YURUCIZPZXCFGM-YRNVUSSQSA-N -1 0 403.316 3.973 50 5 HHBARM O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1sccc1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000017091038 569273632 /nfs/dbraw/zinc/27/36/32/569273632.db2.gz ZNSXYHNSJYECDB-KBPBESRZSA-N -1 0 417.443 3.738 50 5 HHBARM O=c1nc2n(-c3ccc(Br)cc3)c3cccc(Cl)c3cc-2c(=O)[n-]1 ZINC000002252688 569324322 /nfs/dbraw/zinc/32/43/22/569324322.db2.gz ZSWNRJAMTDECEL-UHFFFAOYSA-N -1 0 402.635 3.595 50 5 HHBARM COc1ccccc1Cc1nnc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1 ZINC000009426456 569392671 /nfs/dbraw/zinc/39/26/71/569392671.db2.gz PKLNAHPXSRMDTM-UHFFFAOYSA-N -1 0 404.835 3.951 50 5 HHBARM CCn1nc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc3ccc(C)cc3nc21 ZINC000009348917 571250496 /nfs/dbraw/zinc/25/04/96/571250496.db2.gz JCOKEIQRXCXCSR-UHFFFAOYSA-N -1 0 411.443 3.622 50 5 HHBARM CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1 ZINC000036008816 558796699 /nfs/dbraw/zinc/79/66/99/558796699.db2.gz PVZJCGCSLJJQKT-SFHVURJKSA-N -1 0 403.435 3.584 50 5 HHBARM COc1ccc(Cl)cc1C(=O)N[C@@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1Cl ZINC000004743384 559044829 /nfs/dbraw/zinc/04/48/29/559044829.db2.gz OLIBYZGANJGQFJ-AWEZNQCLSA-N -1 0 413.213 3.856 50 5 HHBARM Cc1ccc(-c2nn(-c3ccc(C(=O)[O-])cc3)c(=O)c3ccccc32)cc1[N+](=O)[O-] ZINC000002749193 568806546 /nfs/dbraw/zinc/80/65/46/568806546.db2.gz CEBWACDVGXHMFA-UHFFFAOYSA-N -1 0 401.378 3.968 50 5 HHBARM COC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(OC3CCCC3)c2)c([N+](=O)[O-])c1 ZINC000012525807 568842891 /nfs/dbraw/zinc/84/28/91/568842891.db2.gz FWAIABBACGBILF-UHFFFAOYSA-N -1 0 420.443 3.504 50 5 HHBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc2nc(N3CCCC3)sc2c1 ZINC000012604765 568870733 /nfs/dbraw/zinc/87/07/33/568870733.db2.gz RQYRQGLWAPENLA-UHFFFAOYSA-N -1 0 418.500 3.914 50 5 HHBARM C[C@@H]1CCC[C@H](C)N1C(=O)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000016286116 569030368 /nfs/dbraw/zinc/03/03/68/569030368.db2.gz FBKFVHLTUCCXFF-GASCZTMLSA-N -1 0 417.487 3.799 50 5 HHBARM O=[N+]([O-])c1nn(-c2ccc(Cl)cc2)[n+]([O-])c1[N-]c1ccccc1Br ZINC000016400734 569041164 /nfs/dbraw/zinc/04/11/64/569041164.db2.gz FPRKQYYNFKNXED-UHFFFAOYSA-N -1 0 410.615 3.573 50 5 HHBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3ccc4ccccc4c3)cc2)[nH]1 ZINC000006496713 569061406 /nfs/dbraw/zinc/06/14/06/569061406.db2.gz SQRNPLYTKMBZRF-XYOKQWHBSA-N -1 0 415.405 3.874 50 5 HHBARM O=C([O-])c1cc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)ccc1O ZINC000012374663 569400555 /nfs/dbraw/zinc/40/05/55/569400555.db2.gz CRXPBPUVHXYCBI-UHFFFAOYSA-N -1 0 420.333 3.592 50 5 HHBARM CCCOc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000004593254 558831232 /nfs/dbraw/zinc/83/12/32/558831232.db2.gz UYGXERJJHHXBGQ-INIZCTEOSA-N -1 0 406.822 3.983 50 5 HHBARM CCCOc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000004602022 558843432 /nfs/dbraw/zinc/84/34/32/558843432.db2.gz OYKBAAQGEPXQGS-QGZVFWFLSA-N -1 0 406.822 3.983 50 5 HHBARM O=c1oc2c(cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc23)s1 ZINC000004149941 568946287 /nfs/dbraw/zinc/94/62/87/568946287.db2.gz OLDWTWXAOQXJAS-UHFFFAOYSA-N -1 0 402.409 3.717 50 5 HHBARM CCOc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC ZINC000008816591 571121393 /nfs/dbraw/zinc/12/13/93/571121393.db2.gz UGCONJXCBMDNAS-AWEZNQCLSA-N -1 0 422.821 3.601 50 5 HHBARM O=c1[nH]c(C=Cc2ccc([O-])c([N+](=O)[O-])c2)nc2c1CCN(Cc1ccccc1)C2 ZINC000098052718 969186225 /nfs/dbraw/zinc/18/62/25/969186225.db2.gz JTYPWCVMZDPROU-CLFYSBASSA-N -1 0 404.426 3.525 50 5 HHBARM COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1c2cc(Cl)ccc2[nH]c1C(=O)[O-] ZINC000004920365 559204973 /nfs/dbraw/zinc/20/49/73/559204973.db2.gz VWQLVBVYGPHRKE-UHFFFAOYSA-N -1 0 403.778 3.618 50 5 HHBARM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCCC[C@H]3C)cc2)cc1[N+](=O)[O-] ZINC000024579591 560859373 /nfs/dbraw/zinc/85/93/73/560859373.db2.gz DSXWVARRVDFZOM-OAHLLOKOSA-N -1 0 417.487 3.719 50 5 HHBARM O=C([O-])c1ccccc1N1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O ZINC000000754575 568470668 /nfs/dbraw/zinc/47/06/68/568470668.db2.gz NVGRHVCQPBQTRW-UHFFFAOYSA-N -1 0 404.334 3.886 50 5 HHBARM Cc1nn(Cc2ccccc2Cl)c(C)c1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001002312 568762220 /nfs/dbraw/zinc/76/22/20/568762220.db2.gz RSDSYAPEZYCBCS-UHFFFAOYSA-N -1 0 420.878 3.911 50 5 HHBARM CC(=O)c1sc([N-]c2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3C)o2)nc1C ZINC000025573640 568822301 /nfs/dbraw/zinc/82/23/01/568822301.db2.gz JYMUCQQXZUVYJN-UHFFFAOYSA-N -1 0 404.364 3.573 50 5 HHBARM O=C([O-])c1ccc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1O ZINC000003146427 568858193 /nfs/dbraw/zinc/85/81/93/568858193.db2.gz LFRIRGSNDMNCAA-UHFFFAOYSA-N -1 0 420.333 3.592 50 5 HHBARM CCOC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000003832830 568927162 /nfs/dbraw/zinc/92/71/62/568927162.db2.gz NNOHEQGDSBEQHA-UHFFFAOYSA-N -1 0 404.400 3.627 50 5 HHBARM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCCc1ccccc1 ZINC000008438153 569003054 /nfs/dbraw/zinc/00/30/54/569003054.db2.gz OHXXLSQCGRBCCG-CSKARUKUSA-N -1 0 423.425 3.987 50 5 HHBARM COc1cc(CCC2CCN(C(=O)c3ccc([N+](=O)[O-])c([O-])c3)CC2)cc(OC)c1 ZINC000036412980 569177546 /nfs/dbraw/zinc/17/75/46/569177546.db2.gz LYWWTPLDUADDSN-UHFFFAOYSA-N -1 0 414.458 3.803 50 5 HHBARM O=C([O-])c1cccc(NC(=O)c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1 ZINC000004506684 558618280 /nfs/dbraw/zinc/61/82/80/558618280.db2.gz FYXVQXXQPFETKN-UHFFFAOYSA-N -1 0 405.366 3.798 50 5 HHBARM COc1ccc(Cl)cc1C(=O)N[C@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1Cl ZINC000004743388 559044849 /nfs/dbraw/zinc/04/48/49/559044849.db2.gz OLIBYZGANJGQFJ-CQSZACIVSA-N -1 0 413.213 3.856 50 5 HHBARM Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1 ZINC000000792989 568478339 /nfs/dbraw/zinc/47/83/39/568478339.db2.gz IMLVTVCJFMDHFQ-UHFFFAOYSA-N -1 0 411.439 3.956 50 5 HHBARM COc1ccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)c(OC)c1 ZINC000020492256 568613651 /nfs/dbraw/zinc/61/36/51/568613651.db2.gz MBZINDSENODABE-UHFFFAOYSA-N -1 0 420.381 3.916 50 5 HHBARM CCCOC(=O)c1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])c3cnccc23)cc1 ZINC000095457200 568618068 /nfs/dbraw/zinc/61/80/68/568618068.db2.gz AIOUEOMHNZHBFI-UHFFFAOYSA-N -1 0 415.427 3.511 50 5 HHBARM Cn1ccnc1Sc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000012525413 568842613 /nfs/dbraw/zinc/84/26/13/568842613.db2.gz XRGHCDAUBXJDIP-UHFFFAOYSA-N -1 0 424.891 3.934 50 5 HHBARM O=C([O-])c1ccc(Oc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2)cc1 ZINC000003150504 568858439 /nfs/dbraw/zinc/85/84/39/568858439.db2.gz RXSQHVAGFGGZQG-UHFFFAOYSA-N -1 0 404.334 3.886 50 5 HHBARM Cc1c(OCC(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)ccc2c3ccccc3c(=O)oc12 ZINC000252695012 569320293 /nfs/dbraw/zinc/32/02/93/569320293.db2.gz TTXZRTYXXNRVMA-WKILWMFISA-N -1 0 423.465 3.641 50 5 biogenic HHBARM Nc1c(Cl)cc(NC(=O)c2c(C(=O)[O-])cccc2[N+](=O)[O-])cc1Br ZINC000000910467 568750071 /nfs/dbraw/zinc/75/00/71/568750071.db2.gz QVPROHIWDJXBCO-UHFFFAOYSA-N -1 0 414.599 3.543 50 5 HHBARM CC[C@H](c1nnc([N-]c2ccn(Cc3ccccc3)n2)s1)n1cc([N+](=O)[O-])cn1 ZINC000002731592 568804961 /nfs/dbraw/zinc/80/49/61/568804961.db2.gz NEFMBBBCGPXWIL-OAHLLOKOSA-N -1 0 410.463 3.631 50 5 HHBARM O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc(OCC(F)(F)F)c1 ZINC000002762770 568807258 /nfs/dbraw/zinc/80/72/58/568807258.db2.gz AKAIRICJONLOSO-UHFFFAOYSA-N -1 0 410.757 3.990 50 5 HHBARM O=C([O-])c1ccc(Cl)c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000002832638 568812405 /nfs/dbraw/zinc/81/24/05/568812405.db2.gz IFAUOHUEYWGYEM-UHFFFAOYSA-N -1 0 414.226 3.727 50 5 HHBARM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2OC(F)F)ccc1N1CCCC1 ZINC000015174121 568818522 /nfs/dbraw/zinc/81/85/22/568818522.db2.gz GLYWTNCHVULSIB-UHFFFAOYSA-N -1 0 413.402 3.597 50 5 HHBARM O=C(COc1ccc(Cl)cc1Br)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000005938098 568831192 /nfs/dbraw/zinc/83/11/92/568831192.db2.gz VBYPPJFUXJSJDH-UHFFFAOYSA-N -1 0 401.600 3.734 50 5 HHBARM CCOc1cc2c(cc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)O[C@@H](C)C2 ZINC000012560463 568858301 /nfs/dbraw/zinc/85/83/01/568858301.db2.gz DWDQSFQXWFUSKA-JTQLQIEISA-N -1 0 412.851 3.771 50 5 HHBARM CCN(CC)c1ccc2cc(-c3n[nH]c(-c4ccc([N+](=O)[O-])cc4)n3)c(=O)oc2c1 ZINC000001505069 569006668 /nfs/dbraw/zinc/00/66/68/569006668.db2.gz LDJMWXIBEIDOCQ-UHFFFAOYSA-N -1 0 405.414 4.000 50 5 HHBARM COc1ccc(C(=O)N[C@@H](CC(=O)[O-])c2cc([N+](=O)[O-])ccc2Cl)c(SC)c1 ZINC000012420074 569400985 /nfs/dbraw/zinc/40/09/85/569400985.db2.gz WABUDRQBNGLDBU-HNNXBMFYSA-N -1 0 424.862 3.925 50 5 HHBARM CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1Cl ZINC000012972326 569405511 /nfs/dbraw/zinc/40/55/11/569405511.db2.gz JFOMXOIZVMGDIF-UHFFFAOYSA-N -1 0 404.231 3.661 50 5 HHBARM O=C([O-])c1ccc(CN2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)cc1 ZINC000008915958 571151717 /nfs/dbraw/zinc/15/17/17/571151717.db2.gz RZQQGZWGYIXAIN-UHFFFAOYSA-N -1 0 418.361 3.882 50 5 HHBARM O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1F)c1ccccc1 ZINC000009356523 571251259 /nfs/dbraw/zinc/25/12/59/571251259.db2.gz BLQKXZNGMHGHMD-UHFFFAOYSA-N -1 0 415.402 3.787 50 5 HHBARM CCCOc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000004602075 558843190 /nfs/dbraw/zinc/84/31/90/558843190.db2.gz IZANDHWUALMSLQ-MRXNPFEDSA-N -1 0 406.822 3.983 50 5 HHBARM Cc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCc4ccccc4C3)c([O-])n2n1 ZINC000023157690 559022486 /nfs/dbraw/zinc/02/24/86/559022486.db2.gz CAANWBMDPWKXJB-GOSISDBHSA-N -1 0 421.482 3.861 50 5 HHBARM COc1ccc(OC)c(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000020492070 568614855 /nfs/dbraw/zinc/61/48/55/568614855.db2.gz HJHTZZJCCATCCV-UHFFFAOYSA-N -1 0 420.381 3.916 50 5 HHBARM CC(=O)Nc1ccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000020492305 568614908 /nfs/dbraw/zinc/61/49/08/568614908.db2.gz SLXZJSSEQGNXBW-UHFFFAOYSA-N -1 0 417.381 3.857 50 5 HHBARM COc1cc(C(=O)[N-]c2c(C)noc2-c2ccccc2)c([N+](=O)[O-])c(OC)c1OC ZINC000095941698 568662251 /nfs/dbraw/zinc/66/22/51/568662251.db2.gz LDUJPMJFOFQSTA-UHFFFAOYSA-N -1 0 413.386 3.836 50 5 HHBARM O=C(Nc1ccccc1)c1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cs1 ZINC000002910473 568815714 /nfs/dbraw/zinc/81/57/14/568815714.db2.gz YQOPXFDGEXWIBZ-UHFFFAOYSA-N -1 0 403.441 3.709 50 5 HHBARM O=C([O-])c1ccc(Oc2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)cc1 ZINC000001208673 568823559 /nfs/dbraw/zinc/82/35/59/568823559.db2.gz GHQRQHAJLXQLGB-UHFFFAOYSA-N -1 0 404.334 3.886 50 5 HHBARM CCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)[O-])sc2c1CCCC2 ZINC000003077237 568854112 /nfs/dbraw/zinc/85/41/12/568854112.db2.gz DKRCCMCDOUWSFL-UHFFFAOYSA-N -1 0 418.427 3.662 50 5 HHBARM COc1ccc([N-]S(=O)(=O)c2ccc(/C=C/c3onc(C)c3[N+](=O)[O-])s2)cc1 ZINC000015823010 569011009 /nfs/dbraw/zinc/01/10/09/569011009.db2.gz WCPNWKRRAUTUCJ-VQHVLOKHSA-N -1 0 421.456 3.933 50 5 HHBARM CCOC(=O)c1c(NC(=O)c2c(C(=O)[O-])cccc2[N+](=O)[O-])sc2c1CCCC2 ZINC000002208130 569295142 /nfs/dbraw/zinc/29/51/42/569295142.db2.gz HLDYFGHUBUFZCT-UHFFFAOYSA-N -1 0 418.427 3.662 50 5 HHBARM O=C(/C=C/c1ccc(Br)cc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000009313319 571247273 /nfs/dbraw/zinc/24/72/73/571247273.db2.gz FAZBJWYGFLNLQO-FPYGCLRLSA-N -1 0 422.260 3.589 50 5 HHBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(-c2cn3c(n2)SCC3)cc1 ZINC000009518923 571265616 /nfs/dbraw/zinc/26/56/16/571265616.db2.gz SWTKATWMEYSKDC-UHFFFAOYSA-N -1 0 416.484 3.673 50 5 HHBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc(Br)cc3)o2)[nH]1 ZINC000005041257 559235709 /nfs/dbraw/zinc/23/57/09/559235709.db2.gz FTMHUVKYFDNPNO-FNORWQNLSA-N -1 0 404.176 3.577 50 5 HHBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3cccc(Br)c3)o2)[nH]1 ZINC000005050643 559237339 /nfs/dbraw/zinc/23/73/39/559237339.db2.gz BWIGCSYDRCOFBE-GQCTYLIASA-N -1 0 404.176 3.577 50 5 HHBARM CC(=O)Nc1ccc(Oc2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C2CC2)cc1 ZINC000072434072 560728245 /nfs/dbraw/zinc/72/82/45/560728245.db2.gz REDYCBQSBFWYAT-UHFFFAOYSA-N -1 0 423.381 3.694 50 5 HHBARM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2nc3c(cc(F)cc3F)s2)ccc1Cl ZINC000006623207 569075113 /nfs/dbraw/zinc/07/51/13/569075113.db2.gz DASSSIBBRJKCFO-UHFFFAOYSA-N -1 0 405.791 3.937 50 5 HHBARM Cc1cccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000007051240 569213458 /nfs/dbraw/zinc/21/34/58/569213458.db2.gz KRIGSFJIEDZELG-UHFFFAOYSA-N -1 0 411.439 3.956 50 5 HHBARM COc1cc(-c2c3cnn(C)c3nc3c4ccc(O)cc4oc32)ccc1OCC(=O)[O-] ZINC000253402950 569365631 /nfs/dbraw/zinc/36/56/31/569365631.db2.gz GUPWVAHTOAFVRY-UHFFFAOYSA-N -1 0 419.393 3.712 50 5 biogenic HHBARM O=C([O-])c1ccc2c(c1)C(=O)N(c1cccc(Oc3ccc([N+](=O)[O-])cc3)c1)C2=O ZINC000001210352 541108083 /nfs/dbraw/zinc/10/80/83/541108083.db2.gz HFYPTENHTPNXGP-UHFFFAOYSA-N -1 0 404.334 3.886 50 5 in-vitro HHBARM Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)c(C(=O)[O-])c2)cc1[N+](=O)[O-] ZINC000072312993 558838426 /nfs/dbraw/zinc/83/84/26/558838426.db2.gz ZEWAVVLBNIGSEB-UHFFFAOYSA-N -1 0 405.215 3.709 50 5 HHBARM CCCOc1ccc([C@@H](CC(=O)[O-])NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000004602080 558843450 /nfs/dbraw/zinc/84/34/50/558843450.db2.gz BDNAUONLKXSDAH-QGZVFWFLSA-N -1 0 406.822 3.983 50 5 HHBARM Cc1nnc(Sc2ccc(C(=O)c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])n1C1CC1 ZINC000014135885 559153093 /nfs/dbraw/zinc/15/30/93/559153093.db2.gz NKIZEKLJMHLEPA-UHFFFAOYSA-N -1 0 424.438 3.910 50 5 HHBARM Cc1cc([N-]c2c([N+](=O)[O-])nn(-c3ccccc3C)[n+]2[O-])ccc1Br ZINC000004905582 559201670 /nfs/dbraw/zinc/20/16/70/559201670.db2.gz YEYPVQSCYMDYRH-UHFFFAOYSA-N -1 0 404.224 3.537 50 5 HHBARM O=C([O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(c1ccccc1)c1ccccc1 ZINC000005059660 559237443 /nfs/dbraw/zinc/23/74/43/559237443.db2.gz TWKZYGHNDSCERL-HXUWFJFHSA-N -1 0 404.422 3.539 50 5 HHBARM O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000101483087 560795851 /nfs/dbraw/zinc/79/58/51/560795851.db2.gz UXWBCBLRRHXXKI-UHFFFAOYSA-N -1 0 401.118 3.970 50 5 HHBARM Cc1cc([N+](=O)[O-])nn1[C@H](C)c1nnc([N-]c2ccn(Cc3ccccc3)n2)s1 ZINC000002731184 568804397 /nfs/dbraw/zinc/80/43/97/568804397.db2.gz UCPXSHSWAXKIGZ-CYBMUJFWSA-N -1 0 410.463 3.549 50 5 HHBARM O=[N+]([O-])c1ccc([N-]c2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)cc1 ZINC000012540706 568848560 /nfs/dbraw/zinc/84/85/60/568848560.db2.gz LONVNIQGEYEZRA-UHFFFAOYSA-N -1 0 402.432 3.654 50 5 HHBARM O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2N2CCc3ccccc32)ccc1[O-] ZINC000031535059 568927704 /nfs/dbraw/zinc/92/77/04/568927704.db2.gz ZZUHYXMLXWFSNY-UHFFFAOYSA-N -1 0 411.439 3.795 50 5 HHBARM O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Br)cc([N+](=O)[O-])c1[O-] ZINC000004014260 568933604 /nfs/dbraw/zinc/93/36/04/568933604.db2.gz WVXPVWUJNMAOFE-UHFFFAOYSA-N -1 0 416.571 3.877 50 5 HHBARM O=c1[nH]c(C=Cc2ccc([O-])c([N+](=O)[O-])c2)nc2c1CCN(Cc1ccccc1)C2 ZINC000089835016 969038725 /nfs/dbraw/zinc/03/87/25/969038725.db2.gz JTYPWCVMZDPROU-VQHVLOKHSA-N -1 0 404.426 3.525 50 5 HHBARM CCCn1nc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc3ccccc3nc21 ZINC000016975831 521669146 /nfs/dbraw/zinc/66/91/46/521669146.db2.gz XGMICDIJGZJWTK-UHFFFAOYSA-N -1 0 411.443 3.704 50 5 HHBARM CN(C)C(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCC(=O)[O-])ccc21 ZINC000025763901 558649250 /nfs/dbraw/zinc/64/92/50/558649250.db2.gz IBIKQEXCWKEQLF-UHFFFAOYSA-N -1 0 417.417 3.730 50 5 HHBARM O=C([O-])CCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1Cl ZINC000005061619 559239229 /nfs/dbraw/zinc/23/92/29/559239229.db2.gz QLSSTRLHIWSFKI-KRWDZBQOSA-N -1 0 401.806 3.791 50 5 HHBARM O=C(C=C([O-])c1ccc(Br)cc1)CCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000100721491 559259814 /nfs/dbraw/zinc/25/98/14/559259814.db2.gz ZRXCUURJZYYTBE-UHFFFAOYSA-N -1 0 419.231 3.918 50 5 HHBARM CC(C)(C)OC(=O)N1CCC(c2c(C(=O)[O-])cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020418949 568606556 /nfs/dbraw/zinc/60/65/56/568606556.db2.gz GFSQQWLRSYILQC-UHFFFAOYSA-N -1 0 416.434 3.593 50 5 HHBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccn(Cc3cccc4ccccc43)n2)cc1 ZINC000002780793 568808303 /nfs/dbraw/zinc/80/83/03/568808303.db2.gz XBPYHWCPJHXRQX-UHFFFAOYSA-N -1 0 408.439 3.794 50 5 HHBARM Cc1nn(-c2ccc(C)cc2)c(C)c1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000012536169 568845513 /nfs/dbraw/zinc/84/55/13/568845513.db2.gz GWBCSOXFDHVRLM-UHFFFAOYSA-N -1 0 400.460 3.815 50 5 HHBARM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(F)c([N+](=O)[O-])c1 ZINC000003339043 568883283 /nfs/dbraw/zinc/88/32/83/568883283.db2.gz YAPMPZFMMOQRIK-UHFFFAOYSA-N -1 0 419.228 3.696 50 5 HHBARM O=c1[nH]c(C=Cc2cn(Cc3ccccc3F)c3ccccc23)nc([O-])c1[N+](=O)[O-] ZINC000008994520 571208153 /nfs/dbraw/zinc/20/81/53/571208153.db2.gz WXVOLLKMBRJUSU-MDZDMXLPSA-N -1 0 406.373 3.696 50 5 HHBARM CS(=O)(=O)[N-]c1ccccc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000010265587 571298770 /nfs/dbraw/zinc/29/87/70/571298770.db2.gz WONZOXBJVUZZQZ-UHFFFAOYSA-N -1 0 423.446 3.675 50 5 HHBARM O=C([O-])[C@@H]1CC(=O)N(c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C1 ZINC000002997749 960476906 /nfs/dbraw/zinc/47/69/06/960476906.db2.gz ZSUTUZVRQXDVOV-SNVBAGLBSA-N -1 0 410.304 3.843 50 5 HHBARM CCCOc1ccc([C@H](CC(=O)[O-])NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000004602082 558843416 /nfs/dbraw/zinc/84/34/16/558843416.db2.gz BDNAUONLKXSDAH-KRWDZBQOSA-N -1 0 406.822 3.983 50 5 HHBARM CCCCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2[N+](=O)[O-])cc1 ZINC000013575311 558843977 /nfs/dbraw/zinc/84/39/77/558843977.db2.gz GLGOQMPRORJPLA-UHFFFAOYSA-N -1 0 423.447 3.753 50 5 HHBARM Cc1ccc(C(=O)[O-])cc1Nc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC000014074889 559148486 /nfs/dbraw/zinc/14/84/86/559148486.db2.gz WDBDVJOEPZMVGV-UHFFFAOYSA-N -1 0 419.459 3.520 50 5 HHBARM COc1cccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3ccc([N+](=O)[O-])cc3)n2)c1OC ZINC000020134672 568589859 /nfs/dbraw/zinc/58/98/59/568589859.db2.gz PLFANJXRFVWELI-UHFFFAOYSA-N -1 0 420.381 3.916 50 5 HHBARM COc1cccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)c1O ZINC000020135867 568589969 /nfs/dbraw/zinc/58/99/69/568589969.db2.gz MBERKTQRWYQOGK-UHFFFAOYSA-N -1 0 406.354 3.613 50 5 HHBARM COc1ccc(C2=NN(C(=O)CCCC(=O)[O-])[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000000907738 568749466 /nfs/dbraw/zinc/74/94/66/568749466.db2.gz VGUXHXLBEGGGGO-IBGZPJMESA-N -1 0 411.414 3.536 50 5 HHBARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2-c2n[nH]c(C(C)C)n2)cc1[N+](=O)[O-] ZINC000058202708 568899619 /nfs/dbraw/zinc/89/96/19/568899619.db2.gz SOQDPFYDUKTSDE-UHFFFAOYSA-N -1 0 401.448 3.613 50 5 HHBARM O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000009613491 571273839 /nfs/dbraw/zinc/27/38/39/571273839.db2.gz IACFLKLPUKOFDP-UHFFFAOYSA-N -1 0 418.452 3.814 50 5 HHBARM O=C(OCc1ccccc1)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000004865436 559193842 /nfs/dbraw/zinc/19/38/42/559193842.db2.gz WNOAADIRKPTUTQ-UHFFFAOYSA-N -1 0 412.423 3.753 50 5 HHBARM Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(Cl)cc2)n1 ZINC000005577600 560624824 /nfs/dbraw/zinc/62/48/24/560624824.db2.gz XOTRVSTWBZFGLZ-UHFFFAOYSA-N -1 0 406.851 3.852 50 5 HHBARM O=C(Nc1ccccc1[N-]S(=O)(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1 ZINC000003196953 568861034 /nfs/dbraw/zinc/86/10/34/568861034.db2.gz DYBLWJRERBVZEY-UHFFFAOYSA-N -1 0 403.441 3.709 50 5 HHBARM O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1sccc1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000017091037 569273530 /nfs/dbraw/zinc/27/35/30/569273530.db2.gz ZNSXYHNSJYECDB-UONOGXRCSA-N -1 0 417.443 3.738 50 5 HHBARM O=C([O-])c1ccc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1 ZINC000000763014 568473182 /nfs/dbraw/zinc/47/31/82/568473182.db2.gz ZFXDLELHYGFGTK-UHFFFAOYSA-N -1 0 404.334 3.886 50 5 HHBARM COc1ccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3ccc([N+](=O)[O-])cc3)n2)c(OC)c1 ZINC000020492066 568613367 /nfs/dbraw/zinc/61/33/67/568613367.db2.gz VXPZGOXDXRIFCL-UHFFFAOYSA-N -1 0 420.381 3.916 50 5 HHBARM COC(=O)c1ccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000020492215 568614940 /nfs/dbraw/zinc/61/49/40/568614940.db2.gz BYVNLKJBEWAANM-UHFFFAOYSA-N -1 0 418.365 3.685 50 5 HHBARM CC[C@@H](c1nnc([N-]c2ccn(Cc3ccccc3)n2)s1)n1nc([N+](=O)[O-])cc1C ZINC000002732283 568804842 /nfs/dbraw/zinc/80/48/42/568804842.db2.gz QAOBZAKQACNWFM-HNNXBMFYSA-N -1 0 424.490 3.939 50 5 HHBARM Cc1nn([C@H](C)c2nnc([N-]c3ccn(Cc4ccccc4)n3)s2)cc1[N+](=O)[O-] ZINC000002731126 568804855 /nfs/dbraw/zinc/80/48/55/568804855.db2.gz VYVKKQJQJGOQCR-CYBMUJFWSA-N -1 0 410.463 3.549 50 5 HHBARM Cc1cc([N-]c2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)[n+]2[O-])ccc1Br ZINC000016282223 569030433 /nfs/dbraw/zinc/03/04/33/569030433.db2.gz OIVDLKSZGKWOMM-UHFFFAOYSA-N -1 0 424.642 3.882 50 5 HHBARM C[C@@H](Sc1ccc(NC(=O)CCC(=O)[O-])cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000017091035 569274746 /nfs/dbraw/zinc/27/47/46/569274746.db2.gz BKWRZKSMHBLUCC-GFCCVEGCSA-N -1 0 417.443 3.517 50 5 HHBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1nc2ccccc2n1Cc1ccccc1 ZINC000013196508 569410319 /nfs/dbraw/zinc/41/03/19/569410319.db2.gz MXEWKBXTNWKQSC-UHFFFAOYSA-N -1 0 408.439 3.794 50 5 HHBARM Cc1nn(Cc2ccccc2C)c(C)c1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000667520 568460468 /nfs/dbraw/zinc/46/04/68/568460468.db2.gz VSUMAPLAVNMIRD-UHFFFAOYSA-N -1 0 400.460 3.566 50 5 HHBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccn(Cc3cccc4ccccc43)n2)c1 ZINC000006373299 569045347 /nfs/dbraw/zinc/04/53/47/569045347.db2.gz VDXJLVRBFXUFRB-UHFFFAOYSA-N -1 0 408.439 3.794 50 5 HHBARM Cc1c([N+](=O)[O-])c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)nn1C ZINC000006526747 569063128 /nfs/dbraw/zinc/06/31/28/569063128.db2.gz WABDFDNGAXFAGN-UHFFFAOYSA-N -1 0 401.492 3.813 50 5 HHBARM COC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc21 ZINC000008871957 569390738 /nfs/dbraw/zinc/39/07/38/569390738.db2.gz ZDYISSLRXMOPQF-UHFFFAOYSA-N -1 0 424.818 3.890 50 5 HHBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2nc3ccc(Br)cc3s2)cc1 ZINC000002755369 571308273 /nfs/dbraw/zinc/30/82/73/571308273.db2.gz FAJHMZHYOUUJGO-UHFFFAOYSA-N -1 0 414.262 3.768 50 5 HHBARM Cc1nc(C=Cc2ccc(-c3cccc([N+](=O)[O-])c3)s2)[nH]c(=O)c1CCC(=O)[O-] ZINC000170618839 970493472 /nfs/dbraw/zinc/49/34/72/970493472.db2.gz FLWATQUTRHVHBC-RMKNXTFCSA-N -1 0 411.439 3.903 50 5 HHBARM O=C([O-])c1cccc(NC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000004675643 558881099 /nfs/dbraw/zinc/88/10/99/558881099.db2.gz OSHDMUYBVGDECG-UHFFFAOYSA-N -1 0 405.366 3.798 50 5 HHBARM O=C(NC1CCCCCC1)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000005062416 559239567 /nfs/dbraw/zinc/23/95/67/559239567.db2.gz BBDKHNRTZJXYLJ-UHFFFAOYSA-N -1 0 417.487 3.848 50 5 HHBARM Cc1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@@H]2C(=O)[O-])cc1[N+](=O)[O-] ZINC000001077536 568765349 /nfs/dbraw/zinc/76/53/49/568765349.db2.gz QQGWSJVHUOYLSA-NVXWUHKLSA-N -1 0 406.847 3.898 50 5 HHBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc(F)ccc1OCC(F)(F)F ZINC000025509905 568773705 /nfs/dbraw/zinc/77/37/05/568773705.db2.gz YBGOGZITMHUTIW-UHFFFAOYSA-N -1 0 408.329 3.784 50 5 HHBARM O=C([O-])CSc1ccc(C(=O)Nc2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000003021045 568840342 /nfs/dbraw/zinc/84/03/42/568840342.db2.gz IPNMDWAYSHTFPC-UHFFFAOYSA-N -1 0 411.233 3.786 50 5 HHBARM O=c1nc2n(-c3ccc(Br)cc3)c3cc(Cl)ccc3cc-2c(=O)[n-]1 ZINC000002224639 569313540 /nfs/dbraw/zinc/31/35/40/569313540.db2.gz QMMVLIZOHASMMZ-UHFFFAOYSA-N -1 0 402.635 3.595 50 5 HHBARM COc1ccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)cc1OC ZINC000020492264 523103277 /nfs/dbraw/zinc/10/32/77/523103277.db2.gz MWTIKZQLTLWFAF-UHFFFAOYSA-N -1 0 420.381 3.916 50 5 HHBARM Cc1c(Cl)cc(S(=O)(=O)[N-]c2cnc3c(cnn3C(C)C)c2)cc1[N+](=O)[O-] ZINC000032098044 525749222 /nfs/dbraw/zinc/74/92/22/525749222.db2.gz CMWOEXHDECYWSK-UHFFFAOYSA-N -1 0 409.855 3.683 50 5 HHBARM CCOC(=O)c1c([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000005967287 557682786 /nfs/dbraw/zinc/68/27/86/557682786.db2.gz ISEHDJOJUJWUIA-UHFFFAOYSA-N -1 0 410.473 3.513 50 5 HHBARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC2CCCCC2)cc1[N+](=O)[O-] ZINC000004872667 559194120 /nfs/dbraw/zinc/19/41/20/559194120.db2.gz JMNNQKFAGJLTBK-UHFFFAOYSA-N -1 0 417.487 3.767 50 5 HHBARM CCOc1ccc(S(=O)(=O)[N-]c2ccc3c4c(cccc42)C(=O)N3)c([N+](=O)[O-])c1 ZINC000005150620 559253635 /nfs/dbraw/zinc/25/36/35/559253635.db2.gz KHOHAZJZAYIXMP-UHFFFAOYSA-N -1 0 413.411 3.513 50 5 HHBARM O=C([O-])c1cccc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)c1 ZINC000000754577 568471873 /nfs/dbraw/zinc/47/18/73/568471873.db2.gz OIFVNUXMDVXVHH-UHFFFAOYSA-N -1 0 404.334 3.886 50 5 HHBARM Cn1ncc(C(=O)[O-])c1C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1 ZINC000020614403 568636598 /nfs/dbraw/zinc/63/65/98/568636598.db2.gz YOGQWILECMNAEW-UHFFFAOYSA-N -1 0 416.777 3.725 50 5 HHBARM Cc1ccc(C(=O)N2[C@H](C(=O)[O-])CS[C@H]2c2ccccc2Cl)cc1[N+](=O)[O-] ZINC000001077537 568765351 /nfs/dbraw/zinc/76/53/51/568765351.db2.gz QQGWSJVHUOYLSA-RDJZCZTQSA-N -1 0 406.847 3.898 50 5 HHBARM O=C([O-])c1ccc(CN2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1 ZINC000001209792 568823769 /nfs/dbraw/zinc/82/37/69/568823769.db2.gz JVPBKODEQYWOKA-UHFFFAOYSA-N -1 0 418.361 3.882 50 5 HHBARM COc1cc(-c2c3c[nH]nc3nc3c4ccc(O)cc4oc32)ccc1OCC(=O)[O-] ZINC000096221659 569068177 /nfs/dbraw/zinc/06/81/77/569068177.db2.gz XVPLEBDGMCFKOX-UHFFFAOYSA-N -1 0 405.366 3.702 50 5 biogenic HHBARM COc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000036127386 569095625 /nfs/dbraw/zinc/09/56/25/569095625.db2.gz SGDNUSFRORCDHN-OVCLIPMQSA-N -1 0 404.375 3.685 50 5 HHBARM COc1ccc(S(=O)(=O)[N-]c2ccc3oc(C(C)(C)C)nc3c2)c([N+](=O)[O-])c1 ZINC000032097424 525087640 /nfs/dbraw/zinc/08/76/40/525087640.db2.gz SSXGAGWXIDGFFY-UHFFFAOYSA-N -1 0 405.432 3.843 50 5 HHBARM O=C([O-])c1ccc(NS(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000013304093 560805787 /nfs/dbraw/zinc/80/57/87/560805787.db2.gz LWZQESOJUIEURN-UHFFFAOYSA-N -1 0 414.395 3.886 50 5 HHBARM O=C([O-])c1cc(-c2cccc([N+](=O)[O-])c2)nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c21 ZINC000020849670 568644793 /nfs/dbraw/zinc/64/47/93/568644793.db2.gz IARWLSUQHTUXAN-UHFFFAOYSA-N -1 0 405.326 3.807 50 5 HHBARM Cc1cc([N+](=O)[O-])nn1C[C@H](C)c1nnc([N-]c2ccn(Cc3ccccc3)n2)s1 ZINC000002731569 568804780 /nfs/dbraw/zinc/80/47/80/568804780.db2.gz SFCMBOSRFXGECY-ZDUSSCGKSA-N -1 0 424.490 3.743 50 5 HHBARM O=C(Nc1ccc(F)cc1)c1cccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)c1 ZINC000001196984 568822637 /nfs/dbraw/zinc/82/26/37/568822637.db2.gz XRDQKXCKODFXIC-UHFFFAOYSA-N -1 0 415.402 3.787 50 5 HHBARM Cc1ccc(S(=O)(=O)[N-]c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000003832875 568927079 /nfs/dbraw/zinc/92/70/79/568927079.db2.gz OMUKCYBJEXVGEC-UHFFFAOYSA-N -1 0 405.310 3.631 50 5 HHBARM O=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000006147007 569014662 /nfs/dbraw/zinc/01/46/62/569014662.db2.gz NNBBJCQBTKPRCS-UHFFFAOYSA-N -1 0 415.402 3.787 50 5 HHBARM O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000006362296 569045921 /nfs/dbraw/zinc/04/59/21/569045921.db2.gz BBSYDNSSZBOLCM-UHFFFAOYSA-N -1 0 411.439 3.577 50 5 HHBARM O=C(Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000032032482 527237483 /nfs/dbraw/zinc/23/74/83/527237483.db2.gz TURRPBSTDNYICQ-UHFFFAOYSA-N -1 0 417.468 3.638 50 5 HHBARM C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000004980325 559220303 /nfs/dbraw/zinc/22/03/03/559220303.db2.gz FBKFVHLTUCCXFF-HUUCEWRRSA-N -1 0 417.487 3.799 50 5 HHBARM COc1cccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)c1OC ZINC000020492250 568614947 /nfs/dbraw/zinc/61/49/47/568614947.db2.gz LQPOCPJFYFZNEG-UHFFFAOYSA-N -1 0 420.381 3.916 50 5 HHBARM O=C([O-])c1ccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)cc1 ZINC000001512948 569009410 /nfs/dbraw/zinc/00/94/10/569009410.db2.gz WGQIDRGMWCVFCZ-UHFFFAOYSA-N -1 0 404.334 3.886 50 5 HHBARM Cc1cc([N-]c2c([N+](=O)[O-])nn(-c3cccc(Cl)c3)[n+]2[O-])ccc1Br ZINC000020176983 525305205 /nfs/dbraw/zinc/30/52/05/525305205.db2.gz XFXQINIDEBXISR-UHFFFAOYSA-N -1 0 424.642 3.882 50 5 HHBARM CCCOc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000004602027 558843431 /nfs/dbraw/zinc/84/34/31/558843431.db2.gz OYKBAAQGEPXQGS-KRWDZBQOSA-N -1 0 406.822 3.983 50 5 HHBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2c(OCc3ccccc3)ccc3ccccc32)[nH]1 ZINC000013607235 558846437 /nfs/dbraw/zinc/84/64/37/558846437.db2.gz WRJXZZWTIBRSQV-VAWYXSNFSA-N -1 0 415.405 3.874 50 5 HHBARM COc1cc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3ccc([N+](=O)[O-])cc3)n2)ccc1O ZINC000020492198 568613493 /nfs/dbraw/zinc/61/34/93/568613493.db2.gz RKIHDQYHYCAINM-UHFFFAOYSA-N -1 0 406.354 3.613 50 5 HHBARM COc1cc(F)c(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1OC ZINC000095457187 568618148 /nfs/dbraw/zinc/61/81/48/568618148.db2.gz UJWIPWLTTIYCLB-UHFFFAOYSA-N -1 0 424.328 3.571 50 5 HHBARM CC[C@@H](c1nnc([N-]c2ccn(Cc3ccccc3)n2)s1)n1cc([N+](=O)[O-])cn1 ZINC000002731591 568804908 /nfs/dbraw/zinc/80/49/08/568804908.db2.gz NEFMBBBCGPXWIL-HNNXBMFYSA-N -1 0 410.463 3.631 50 5 HHBARM O=C([O-])c1c(C(=O)Nc2cccc(-c3cn4ccccc4n3)c2)cccc1[N+](=O)[O-] ZINC000001187319 568821851 /nfs/dbraw/zinc/82/18/51/568821851.db2.gz BRYFPKDHQIOYQZ-UHFFFAOYSA-N -1 0 402.366 3.860 50 5 HHBARM COC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc21 ZINC000003878306 568928546 /nfs/dbraw/zinc/92/85/46/568928546.db2.gz DVFZZXGPNCNGNM-UHFFFAOYSA-N -1 0 424.818 3.890 50 5 HHBARM COc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2[O-])cc1[N+](=O)[O-] ZINC000016227691 569030109 /nfs/dbraw/zinc/03/01/09/569030109.db2.gz OIJJODYICORGBM-UHFFFAOYSA-N -1 0 416.242 3.743 50 5 HHBARM Cc1c(OCC(=O)N[C@H](C(=O)[O-])c2ccccc2)ccc2c3ccccc3c(=O)oc12 ZINC000002118719 569284840 /nfs/dbraw/zinc/28/48/40/569284840.db2.gz OSSLOCNLYPTMCR-NRFANRHFSA-N -1 0 417.417 3.576 50 5 biogenic HHBARM O=C([O-])CCCNc1c(C(=O)Nc2ccc(Cl)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013143154 569409991 /nfs/dbraw/zinc/40/99/91/569409991.db2.gz GJRPJZVQDGIPDW-UHFFFAOYSA-N -1 0 422.781 3.685 50 5 HHBARM COc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc([N+](=O)[O-])c1[O-] ZINC000005329674 132304879 /nfs/dbraw/zinc/30/48/79/132304879.db2.gz HXWWECQBQHBBMC-UHFFFAOYSA-N -1 0 411.380 3.650 50 5 HHBARM O=[N+]([O-])c1ccc([O-])c(Nc2cc(Nc3ccccc3O)c3nonc3c2[N+](=O)[O-])c1 ZINC000016513087 527370525 /nfs/dbraw/zinc/37/05/25/527370525.db2.gz RPGZIQHXANAVDU-UHFFFAOYSA-N -1 0 424.329 3.938 50 5 HHBARM COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000013544852 558842427 /nfs/dbraw/zinc/84/24/27/558842427.db2.gz WGRXKPVROZXNSP-NVNXTCNLSA-N -1 0 404.375 3.685 50 5 HHBARM Cc1ccc(C(=O)N2[C@H](C(=O)[O-])CS[C@@H]2c2ccccc2Cl)cc1[N+](=O)[O-] ZINC000001077539 568765415 /nfs/dbraw/zinc/76/54/15/568765415.db2.gz QQGWSJVHUOYLSA-DOTOQJQBSA-N -1 0 406.847 3.898 50 5 HHBARM O=C([O-])c1cc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)ccc1O ZINC000003146429 568858149 /nfs/dbraw/zinc/85/81/49/568858149.db2.gz GXIPEEMIKFQVLE-UHFFFAOYSA-N -1 0 420.333 3.592 50 5 HHBARM O=[N+]([O-])c1cc(F)ccc1S(=O)(=O)[N-]c1ccc2nc(N3CCCC3)sc2c1 ZINC000012604838 568870844 /nfs/dbraw/zinc/87/08/44/568870844.db2.gz OHEFYEOAPIJAJF-UHFFFAOYSA-N -1 0 422.463 3.745 50 5 HHBARM C[C@H](Sc1ccc(NC(=O)CCC(=O)[O-])cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000017091036 569274740 /nfs/dbraw/zinc/27/47/40/569274740.db2.gz BKWRZKSMHBLUCC-LBPRGKRZSA-N -1 0 417.443 3.517 50 5 HHBARM CCN(CC)S(=O)(=O)c1ccc2oc([N-]c3ccc([N+](=O)[O-])cc3C)nc2c1 ZINC000007778854 569309238 /nfs/dbraw/zinc/30/92/38/569309238.db2.gz YRQRXLNUAURHFW-UHFFFAOYSA-N -1 0 404.448 3.819 50 5 HHBARM COc1ccc(-c2cccc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)c2)nn1 ZINC000009715013 571281616 /nfs/dbraw/zinc/28/16/16/571281616.db2.gz OQJBICCPBNLADR-UHFFFAOYSA-N -1 0 420.834 3.515 50 5 HHBARM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3[C@H](C)CC3(C)C)cc2)cc1[N+](=O)[O-] ZINC000048312048 568437159 /nfs/dbraw/zinc/43/71/59/568437159.db2.gz NWKGLSGPSGJWJK-CQSZACIVSA-N -1 0 417.487 3.717 50 5 HHBARM O=C([O-])c1cccc(NS(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000000851575 568711768 /nfs/dbraw/zinc/71/17/68/568711768.db2.gz JAPDEGYDAXQYHE-UHFFFAOYSA-N -1 0 414.395 3.886 50 5 HHBARM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCCc1ccccc1 ZINC000230126364 568849599 /nfs/dbraw/zinc/84/95/99/568849599.db2.gz OHXXLSQCGRBCCG-NTMALXAHSA-N -1 0 423.425 3.987 50 5 HHBARM O=[N+]([O-])c1ccc2nc([N-]S(=O)(=O)c3ccc(OCC(F)F)cc3)sc2c1 ZINC000170617441 569248114 /nfs/dbraw/zinc/24/81/14/569248114.db2.gz LQRGOPUIUSESLJ-UHFFFAOYSA-N -1 0 415.399 3.649 50 5 HHBARM CCOc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC ZINC000012412048 569400880 /nfs/dbraw/zinc/40/08/80/569400880.db2.gz UGCONJXCBMDNAS-CQSZACIVSA-N -1 0 422.821 3.601 50 5 HHBARM O=C([O-])c1cc([N+](=O)[O-])cnc1/C=C\C1=Cc2cc(Br)ccc2OC1 ZINC000054183038 965412476 /nfs/dbraw/zinc/41/24/76/965412476.db2.gz VDWCYIOLQGPHCM-IWQZZHSRSA-N -1 0 403.188 3.940 50 5 HHBARM O=C([O-])c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000004551655 558678734 /nfs/dbraw/zinc/67/87/34/558678734.db2.gz BMRFLBIXOISYET-UHFFFAOYSA-N -1 0 405.366 3.798 50 5 HHBARM Cc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CCc4ccccc4C3)c([O-])n2n1 ZINC000023157687 559022467 /nfs/dbraw/zinc/02/24/67/559022467.db2.gz CAANWBMDPWKXJB-SFHVURJKSA-N -1 0 421.482 3.861 50 5 HHBARM O=C([O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(c1ccccc1)c1ccccc1 ZINC000005059658 559237471 /nfs/dbraw/zinc/23/74/71/559237471.db2.gz TWKZYGHNDSCERL-FQEVSTJZSA-N -1 0 404.422 3.539 50 5 HHBARM Cc1cc([N-]S(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc32)ccc1Br ZINC000020491893 568614700 /nfs/dbraw/zinc/61/47/00/568614700.db2.gz UEEHMXAZMMPFAG-UHFFFAOYSA-N -1 0 410.249 3.948 50 5 HHBARM Cc1cc([N+](=O)[O-])nn1C[C@@H](C)c1nnc([N-]c2ccn(Cc3ccccc3)n2)s1 ZINC000002731568 568804811 /nfs/dbraw/zinc/80/48/11/568804811.db2.gz SFCMBOSRFXGECY-CYBMUJFWSA-N -1 0 424.490 3.743 50 5 HHBARM COc1cc([N-]S(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)c(OC)cc1Cl ZINC000015245933 568824058 /nfs/dbraw/zinc/82/40/58/568824058.db2.gz CTEBLMGJJQYOCA-UHFFFAOYSA-N -1 0 400.840 3.683 50 5 HHBARM CCn1nc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc3ccc(C)cc3nc21 ZINC000017015382 569271236 /nfs/dbraw/zinc/27/12/36/569271236.db2.gz IWYYGDCNISJFEW-UHFFFAOYSA-N -1 0 411.443 3.622 50 5 HHBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)ncn3CCc2ccccc2)c1 ZINC000008973609 569390987 /nfs/dbraw/zinc/39/09/87/569390987.db2.gz QGYQDYLNWVQGHD-UHFFFAOYSA-N -1 0 422.466 3.988 50 5 HHBARM O=C([O-])c1cc([N+](=O)[O-])cnc1/C=C/C1=Cc2cc(Br)ccc2OC1 ZINC000040154960 966515351 /nfs/dbraw/zinc/51/53/51/966515351.db2.gz VDWCYIOLQGPHCM-HNQUOIGGSA-N -1 0 403.188 3.940 50 5 HHBARM CCCCCCn1c(=O)c(C(=O)Nc2ncc([N+](=O)[O-])s2)c([O-])c2ccccc21 ZINC000100331702 520139475 /nfs/dbraw/zinc/13/94/75/520139475.db2.gz FEWIYSSZBYTYER-UHFFFAOYSA-N -1 0 416.459 3.904 50 5 HHBARM O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1[O-] ZINC000033048488 558886061 /nfs/dbraw/zinc/88/60/61/558886061.db2.gz RKKCKWOZZTZQGL-UHFFFAOYSA-N -1 0 400.412 3.680 50 5 HHBARM O=C([O-])C[C@@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc(OC2CCCC2)cc1 ZINC000004698296 558906450 /nfs/dbraw/zinc/90/64/50/558906450.db2.gz WYWNPPJDKVDBNU-HXUWFJFHSA-N -1 0 412.442 3.791 50 5 HHBARM O=C([O-])C[C@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc(OC2CCCC2)cc1 ZINC000004698295 558906474 /nfs/dbraw/zinc/90/64/74/558906474.db2.gz WYWNPPJDKVDBNU-FQEVSTJZSA-N -1 0 412.442 3.791 50 5 HHBARM O=C([O-])c1ccc(N2CN(Cc3ccccc3)CC(c3ccc([N+](=O)[O-])o3)=N2)cc1 ZINC000020853363 568645262 /nfs/dbraw/zinc/64/52/62/568645262.db2.gz UTKQSPLUWSBEKC-UHFFFAOYSA-N -1 0 406.398 3.570 50 5 HHBARM Cc1nn([C@H](C)c2nnc([N-]c3ccn(Cc4ccccc4)n3)s2)c(C)c1[N+](=O)[O-] ZINC000002730107 568802860 /nfs/dbraw/zinc/80/28/60/568802860.db2.gz IHPNMLXXXZHORF-CQSZACIVSA-N -1 0 424.490 3.857 50 5 HHBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(OCc3c(F)cccc3Cl)c2)[nH]1 ZINC000030840469 568895191 /nfs/dbraw/zinc/89/51/91/568895191.db2.gz FLNGCIDWKHKSHW-FPLPWBNLSA-N -1 0 417.780 3.513 50 5 HHBARM CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1 ZINC000036008819 569074866 /nfs/dbraw/zinc/07/48/66/569074866.db2.gz PVZJCGCSLJJQKT-GOSISDBHSA-N -1 0 403.435 3.584 50 5 HHBARM C[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000252693383 569320046 /nfs/dbraw/zinc/32/00/46/569320046.db2.gz DBFROQUVDRUPBV-JYJNAYRXSA-N -1 0 423.465 3.721 50 5 biogenic HHBARM O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2cccc3cncc(Br)c32)c1 ZINC000328594305 569415791 /nfs/dbraw/zinc/41/57/91/569415791.db2.gz YRKGWOLMCRTVMO-UHFFFAOYSA-N -1 0 408.233 3.706 50 5 HHBARM CCOC(=O)c1c(C)c(C(C)=O)sc1[N-]C(=O)c1noc(C(C)C)c1[N+](=O)[O-] ZINC000009610808 571273646 /nfs/dbraw/zinc/27/36/46/571273646.db2.gz QOQDKALYOWLUTC-UHFFFAOYSA-N -1 0 409.420 3.708 50 5 HHBARM O=C([O-])c1ccc(O)c(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)c1 ZINC000013943441 558984971 /nfs/dbraw/zinc/98/49/71/558984971.db2.gz QJYFNJFRWHJSDU-UHFFFAOYSA-N -1 0 420.333 3.592 50 5 HHBARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004846080 559169098 /nfs/dbraw/zinc/16/90/98/559169098.db2.gz DAWRYUAENQTLOC-UHFFFAOYSA-N -1 0 411.439 3.956 50 5 HHBARM Cc1ccc(-c2nc3ccccc3c(=O)n2[N-]C(=O)c2ccccc2[N+](=O)[O-])cc1C ZINC000005198343 559292149 /nfs/dbraw/zinc/29/21/49/559292149.db2.gz PCZFYGYRZPOLRE-UHFFFAOYSA-N -1 0 414.421 3.972 50 5 HHBARM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCCC[C@@H]3C)cc2)cc1[N+](=O)[O-] ZINC000024579604 560859353 /nfs/dbraw/zinc/85/93/53/560859353.db2.gz DSXWVARRVDFZOM-HNNXBMFYSA-N -1 0 417.487 3.719 50 5 HHBARM O=C([O-])c1ccccc1C(=O)Nc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1 ZINC000022238480 568765723 /nfs/dbraw/zinc/76/57/23/568765723.db2.gz YZFNWMZRAOCQDS-UHFFFAOYSA-N -1 0 416.440 3.689 50 5 HHBARM Cc1ccc(-c2nn3c(-c4ccccc4C(=O)[O-])nc4ccccc4c3nc2=O)cc1 ZINC000065501896 569232789 /nfs/dbraw/zinc/23/27/89/569232789.db2.gz GRJJNEWRFZRRQI-UHFFFAOYSA-N -1 0 408.417 3.978 50 5 HHBARM Nc1cc([O-])c([N+](=O)[O-])cc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)nc1 ZINC000170597828 569242251 /nfs/dbraw/zinc/24/22/51/569242251.db2.gz NGMQPKQAIUJIPG-UHFFFAOYSA-N -1 0 400.778 3.976 50 5 HHBARM O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1sccc1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000017091040 569273414 /nfs/dbraw/zinc/27/34/14/569273414.db2.gz ZNSXYHNSJYECDB-KGLIPLIRSA-N -1 0 417.443 3.738 50 5 HHBARM O=C(NCc1n[n-]c(=S)n1-c1cccc(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1 ZINC000009369259 571252579 /nfs/dbraw/zinc/25/25/79/571252579.db2.gz ZBUHNNOSOCHZEZ-UHFFFAOYSA-N -1 0 423.376 3.787 50 5 HHBARM O=C([O-])[C@H]1CC(=O)N(c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C1 ZINC000002997748 960477120 /nfs/dbraw/zinc/47/71/20/960477120.db2.gz ZSUTUZVRQXDVOV-JTQLQIEISA-N -1 0 410.304 3.843 50 5 HHBARM O=[N+]([O-])c1ccc(Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c([N+](=O)[O-])c1 ZINC000008396752 527369879 /nfs/dbraw/zinc/36/98/79/527369879.db2.gz RVIRSKPSNAEMDX-UHFFFAOYSA-N -1 0 421.416 3.504 50 5 HHBARM O=C([O-])c1ccccc1Sc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-] ZINC000003214801 560589553 /nfs/dbraw/zinc/58/95/53/560589553.db2.gz YSCAOCQOFLWHLD-UHFFFAOYSA-N -1 0 407.347 3.738 50 5 HHBARM Cn1ncc2c1nc1c(oc3cc(O)cc([O-])c31)c2-c1cc2cccc3c2n(c1=O)CC3 ZINC000409415505 560723628 /nfs/dbraw/zinc/72/36/28/560723628.db2.gz MCDAQDZUQGJRCW-UHFFFAOYSA-N -1 0 424.416 3.817 50 5 HHBARM O=C(OC1CCCCC1)c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000942347 568752900 /nfs/dbraw/zinc/75/29/00/568752900.db2.gz HICBPEUAMGXMGN-UHFFFAOYSA-N -1 0 404.444 3.885 50 5 HHBARM Cc1nn([C@@H](C)c2nnc([N-]c3ccn(Cc4ccccc4)n3)s2)c(C)c1[N+](=O)[O-] ZINC000002730106 568802839 /nfs/dbraw/zinc/80/28/39/568802839.db2.gz IHPNMLXXXZHORF-AWEZNQCLSA-N -1 0 424.490 3.857 50 5 HHBARM Cc1cc([N+](=O)[O-])nn1[C@@H](C)c1nnc([N-]c2ccn(Cc3ccccc3)n2)s1 ZINC000002731183 568804472 /nfs/dbraw/zinc/80/44/72/568804472.db2.gz UCPXSHSWAXKIGZ-ZDUSSCGKSA-N -1 0 410.463 3.549 50 5 HHBARM Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nc(C(C)C)no3)cc2)cc1[N+](=O)[O-] ZINC000058263912 568906993 /nfs/dbraw/zinc/90/69/93/568906993.db2.gz RFECPCGZTHDKLT-UHFFFAOYSA-N -1 0 402.432 3.877 50 5 HHBARM COc1ccc(-c2nc(NC(=O)c3ccccc3C(=O)[O-])sc2C)cc1[N+](=O)[O-] ZINC000003664036 568923613 /nfs/dbraw/zinc/92/36/13/568923613.db2.gz LTUBGGKPJKRTNX-UHFFFAOYSA-N -1 0 413.411 3.986 50 5 HHBARM O=[N+]([O-])c1nn(-c2ccc(Cl)cc2)[n+]([O-])c1[N-]c1ccc(Br)cc1 ZINC000016428679 569050364 /nfs/dbraw/zinc/05/03/64/569050364.db2.gz HIAGRJGLFUKJCY-UHFFFAOYSA-N -1 0 410.615 3.573 50 5 HHBARM O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccccc1[N+](=O)[O-] ZINC000137328358 569053635 /nfs/dbraw/zinc/05/36/35/569053635.db2.gz INEDVKVVWCQTTM-PCCBWWKXSA-N -1 0 415.405 3.646 50 5 HHBARM O=C([O-])CCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccccc1Cl ZINC000005061620 559239243 /nfs/dbraw/zinc/23/92/43/559239243.db2.gz QLSSTRLHIWSFKI-QGZVFWFLSA-N -1 0 401.806 3.791 50 5 HHBARM CCCOc1ccc(-c2cccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)nn1 ZINC000005150650 559253613 /nfs/dbraw/zinc/25/36/13/559253613.db2.gz RFOHFTFGHNTVRY-UHFFFAOYSA-N -1 0 414.443 3.641 50 5 HHBARM Cn1ncc2c1nc1c(oc3cc(O)cc([O-])c31)c2-c1cc2ccccc2n(C)c1=O ZINC000409415307 560723543 /nfs/dbraw/zinc/72/35/43/560723543.db2.gz AIOLVAQKOKQUFS-UHFFFAOYSA-N -1 0 412.405 3.798 50 5 HHBARM O=C([O-])c1cccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)c1 ZINC000000754580 568470874 /nfs/dbraw/zinc/47/08/74/568470874.db2.gz PUKGFBDFKILDJD-UHFFFAOYSA-N -1 0 404.334 3.886 50 5 HHBARM COc1cc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)ccc1O ZINC000020492276 568613839 /nfs/dbraw/zinc/61/38/39/568613839.db2.gz UKBFZFROBYRPTP-UHFFFAOYSA-N -1 0 406.354 3.613 50 5 HHBARM COc1cc(OC)c([N-]S(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc32)cc1Cl ZINC000020491904 568614717 /nfs/dbraw/zinc/61/47/17/568614717.db2.gz QUFBYAHJIWMTIS-UHFFFAOYSA-N -1 0 411.823 3.548 50 5 HHBARM O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1cc(Cl)ccc1[O-] ZINC000095470909 568626355 /nfs/dbraw/zinc/62/63/55/568626355.db2.gz VTSKURAABCNXAY-UHFFFAOYSA-N -1 0 413.729 3.816 50 5 HHBARM COc1ccc([O-])c(C(=O)c2cnn(-c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)c1 ZINC000002664262 568799918 /nfs/dbraw/zinc/79/99/18/568799918.db2.gz UBUAKVYXEZSVLO-UHFFFAOYSA-N -1 0 407.304 3.745 50 5 HHBARM Cc1nn([C@@H](C)c2nnc([N-]c3ccn(Cc4ccccc4)n3)s2)cc1[N+](=O)[O-] ZINC000002731125 568804837 /nfs/dbraw/zinc/80/48/37/568804837.db2.gz VYVKKQJQJGOQCR-ZDUSSCGKSA-N -1 0 410.463 3.549 50 5 HHBARM O=C([O-])c1ccc(Oc2ccc3c(c2)C(=O)N(c2cccc([N+](=O)[O-])c2)C3=O)cc1 ZINC000001434252 568939866 /nfs/dbraw/zinc/93/98/66/568939866.db2.gz YSPYJKGFGGHFPD-UHFFFAOYSA-N -1 0 404.334 3.886 50 5 HHBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cnn(Cc3cccc4ccccc43)c2)c1 ZINC000017087896 569274648 /nfs/dbraw/zinc/27/46/48/569274648.db2.gz SUHPBLYYVPFGMX-UHFFFAOYSA-N -1 0 408.439 3.794 50 5 HHBARM C[C@@H](Oc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000252693382 569320153 /nfs/dbraw/zinc/32/01/53/569320153.db2.gz DBFROQUVDRUPBV-BZUAXINKSA-N -1 0 423.465 3.721 50 5 biogenic HHBARM COc1cc(F)c(S(=O)(=O)[N-]c2ccccc2OC2CCCC2)cc1[N+](=O)[O-] ZINC000328595729 569416024 /nfs/dbraw/zinc/41/60/24/569416024.db2.gz CNTDQDOKIVVAJE-UHFFFAOYSA-N -1 0 410.423 3.865 50 5 HHBARM O=C([O-])c1c(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cccc1[N+](=O)[O-] ZINC000008834681 571123111 /nfs/dbraw/zinc/12/31/11/571123111.db2.gz OFBIMNIZRZVWIM-UHFFFAOYSA-N -1 0 414.355 3.577 50 5 HHBARM COc1ccc(OC)c(C(=O)c2c(C)oc3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c32)c1 ZINC000009034178 571212951 /nfs/dbraw/zinc/21/29/51/571212951.db2.gz LBSNZYDMXQUHGP-UHFFFAOYSA-N -1 0 402.315 3.511 50 5 HHBARM O=Cc1ccc(Sc2nc(-c3cc(Br)ccc3[O-])n[nH]2)c([N+](=O)[O-])c1 ZINC000009237736 571240609 /nfs/dbraw/zinc/24/06/09/571240609.db2.gz UNQSECYZSZUFLF-UHFFFAOYSA-N -1 0 421.232 3.812 50 5 HHBARM CCOc1ccc(S(=O)(=O)[N-]c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000009550362 571309078 /nfs/dbraw/zinc/30/90/78/571309078.db2.gz LLCNAHUXTCROLR-UHFFFAOYSA-N -1 0 405.457 3.918 50 5 HHBARM COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000033293718 559048592 /nfs/dbraw/zinc/04/85/92/559048592.db2.gz WGRXKPVROZXNSP-OVCLIPMQSA-N -1 0 404.375 3.685 50 5 HHBARM O=C([O-])c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)cc1 ZINC000004962631 559217310 /nfs/dbraw/zinc/21/73/10/559217310.db2.gz XKKIVARYZMQYCO-UHFFFAOYSA-N -1 0 404.334 3.886 50 5 HHBARM CC[C@H](c1nnc([N-]c2ccn(Cc3ccccc3)n2)s1)n1nc([N+](=O)[O-])cc1C ZINC000002732284 568804939 /nfs/dbraw/zinc/80/49/39/568804939.db2.gz QAOBZAKQACNWFM-OAHLLOKOSA-N -1 0 424.490 3.939 50 5 HHBARM COc1cccc([N-]S(=O)(=O)c2ccc(/C=C/c3onc(C)c3[N+](=O)[O-])s2)c1 ZINC000015823015 569010999 /nfs/dbraw/zinc/01/09/99/569010999.db2.gz MFEZAFSQMLUYBP-SOFGYWHQSA-N -1 0 421.456 3.933 50 5 HHBARM COc1ccc(C(=O)N[C@H](CC(=O)[O-])c2cc([N+](=O)[O-])ccc2Cl)c(SC)c1 ZINC000012420077 569400995 /nfs/dbraw/zinc/40/09/95/569400995.db2.gz WABUDRQBNGLDBU-OAHLLOKOSA-N -1 0 424.862 3.925 50 5 HHBARM CCn1nc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc3cccc(C)c3nc21 ZINC000009012902 571210970 /nfs/dbraw/zinc/21/09/70/571210970.db2.gz NDIZSMIVQVDKJO-UHFFFAOYSA-N -1 0 411.443 3.622 50 5 HHBARM CCCn1nc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc3ccccc3nc21 ZINC000009320439 571248078 /nfs/dbraw/zinc/24/80/78/571248078.db2.gz ZURKURJVUXRLTR-UHFFFAOYSA-N -1 0 411.443 3.704 50 5 HHBARM Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]c1nc2cc(C(F)(F)F)ccc2[nH]1 ZINC000095453633 568615917 /nfs/dbraw/zinc/61/59/17/568615917.db2.gz KUYWRLDMCOWALY-UHFFFAOYSA-N -1 0 400.338 3.599 50 5 HHBARM Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]c1nc2cc(C(F)(F)F)ccc2[nH]1 ZINC000095453634 568615948 /nfs/dbraw/zinc/61/59/48/568615948.db2.gz LYOCQZMWNBJBJX-UHFFFAOYSA-N -1 0 400.338 3.599 50 5 HHBARM O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc([N-]c3nccs3)c([N+](=O)[O-])c2)c1 ZINC000096190234 568703340 /nfs/dbraw/zinc/70/33/40/568703340.db2.gz XSZPPHGCTNVORG-UHFFFAOYSA-N -1 0 406.401 3.536 50 5 HHBARM COc1ccc(C2=NN(C(=O)CCCC(=O)[O-])[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000000907737 568749473 /nfs/dbraw/zinc/74/94/73/568749473.db2.gz VGUXHXLBEGGGGO-LJQANCHMSA-N -1 0 411.414 3.536 50 5 HHBARM Cc1ccc(C(=O)N2[C@@H](C(=O)[O-])CS[C@H]2c2ccccc2Cl)cc1[N+](=O)[O-] ZINC000001077533 568765344 /nfs/dbraw/zinc/76/53/44/568765344.db2.gz QQGWSJVHUOYLSA-WBVHZDCISA-N -1 0 406.847 3.898 50 5 HHBARM CCn1nc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc3cccc(C)c3nc21 ZINC000016974500 569269497 /nfs/dbraw/zinc/26/94/97/569269497.db2.gz AMLILEARCVYVKU-UHFFFAOYSA-N -1 0 411.443 3.622 50 5 HHBARM O=[N+]([O-])c1ccc([O-])c(Nc2cc(Nc3ccc(O)cc3)c3nonc3c2[N+](=O)[O-])c1 ZINC000019606432 569425007 /nfs/dbraw/zinc/42/50/07/569425007.db2.gz BUSKQKWGBCESSM-UHFFFAOYSA-N -1 0 424.329 3.938 50 5 HHBARM CCOC(=O)c1c([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000014165758 559154420 /nfs/dbraw/zinc/15/44/20/559154420.db2.gz TWJFSYZRKYLQGM-UHFFFAOYSA-N -1 0 424.500 3.821 50 5 HHBARM O=[N+]([O-])c1nn(-c2cccc(Cl)c2)[n+]([O-])c1[N-]c1ccc(Br)cc1 ZINC000020156565 568591091 /nfs/dbraw/zinc/59/10/91/568591091.db2.gz PMFAQOWODDJXTJ-UHFFFAOYSA-N -1 0 410.615 3.573 50 5 HHBARM COc1cc2nc(C(Cl)=Cc3ccc([O-])c([N+](=O)[O-])c3)[nH]c(=O)c2cc1OC ZINC000096759019 568764550 /nfs/dbraw/zinc/76/45/50/568764550.db2.gz MIPIXOXXMBHIRF-VZUCSPMQSA-N -1 0 403.778 3.703 50 5 HHBARM Cc1cc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])nn1Cc1ccc(Cl)cc1 ZINC000002761863 568807155 /nfs/dbraw/zinc/80/71/55/568807155.db2.gz DDAIZTFOUOSBPK-UHFFFAOYSA-N -1 0 406.851 3.602 50 5 HHBARM O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1sccc1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000017091039 569274127 /nfs/dbraw/zinc/27/41/27/569274127.db2.gz ZNSXYHNSJYECDB-ZIAGYGMSSA-N -1 0 417.443 3.738 50 5 HHBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(OCc3c(F)cccc3Cl)c2)[nH]1 ZINC000009234630 569391959 /nfs/dbraw/zinc/39/19/59/569391959.db2.gz FLNGCIDWKHKSHW-BQYQJAHWSA-N -1 0 417.780 3.513 50 5 HHBARM O=C(Nc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccco1 ZINC000032098222 527114341 /nfs/dbraw/zinc/11/43/41/527114341.db2.gz IQHDLRVCAXCYDS-UHFFFAOYSA-N -1 0 421.818 3.894 50 5 HHBARM CCCOc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000004593253 558831203 /nfs/dbraw/zinc/83/12/03/558831203.db2.gz UYGXERJJHHXBGQ-MRXNPFEDSA-N -1 0 406.822 3.983 50 5 HHBARM O=C([O-])c1ccc(NC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000004603133 558837524 /nfs/dbraw/zinc/83/75/24/558837524.db2.gz BUQLVBDCPNDKCF-UHFFFAOYSA-N -1 0 405.366 3.798 50 5 HHBARM Cc1cccc(-n2nc([N+](=O)[O-])c([N-]c3ccc(Br)c(C)c3)[n+]2[O-])c1 ZINC000004757748 559048813 /nfs/dbraw/zinc/04/88/13/559048813.db2.gz OZSJOVZVXJFESI-UHFFFAOYSA-N -1 0 404.224 3.537 50 5 HHBARM COc1cc(OC)cc(-c2nnc([N-]C(=O)c3cc(Cl)ccc3[N+](=O)[O-])o2)c1 ZINC000004330152 560605836 /nfs/dbraw/zinc/60/58/36/560605836.db2.gz NBCNCNGWHACYEO-UHFFFAOYSA-N -1 0 404.766 3.568 50 5 HHBARM COC(=O)c1ccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000020492284 568613691 /nfs/dbraw/zinc/61/36/91/568613691.db2.gz DRDARLQBGXSTNP-UHFFFAOYSA-N -1 0 418.365 3.685 50 5 HHBARM COc1ccc(OC)c(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000020492297 568614860 /nfs/dbraw/zinc/61/48/60/568614860.db2.gz FQXDSFSFFDOEKA-UHFFFAOYSA-N -1 0 420.381 3.916 50 5 HHBARM CCOc1cc2c(cc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)O[C@H](C)C2 ZINC000012560462 568858350 /nfs/dbraw/zinc/85/83/50/568858350.db2.gz DWDQSFQXWFUSKA-SNVBAGLBSA-N -1 0 412.851 3.771 50 5 HHBARM Cc1c(Cl)cc(S(=O)(=O)[N-]c2cnc(-c3ccccc3)nc2)cc1[N+](=O)[O-] ZINC000012649198 568886012 /nfs/dbraw/zinc/88/60/12/568886012.db2.gz ZAGUDQTUFVQDPS-UHFFFAOYSA-N -1 0 404.835 3.814 50 5 HHBARM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2cc(C(F)(F)F)ccc2Cl)c2c1no[n+]2[O-] ZINC000004179533 568948259 /nfs/dbraw/zinc/94/82/59/568948259.db2.gz ZYBXJZGMPBMSIB-UHFFFAOYSA-N -1 0 419.659 3.693 50 5 HHBARM CCCCOC(=O)c1ccc([N-]c2c3nonc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000006077970 568993003 /nfs/dbraw/zinc/99/30/03/568993003.db2.gz IPWKRIDYFOQZLL-UHFFFAOYSA-N -1 0 401.335 3.740 50 5 HHBARM O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1cc([N+](=O)[O-])ccc1[O-] ZINC000036009212 569076288 /nfs/dbraw/zinc/07/62/88/569076288.db2.gz JBBSDZDZQVKLLG-UHFFFAOYSA-N -1 0 421.321 3.802 50 5 HHBARM CCn1nc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc3cc(C)ccc3nc21 ZINC000016974885 569269519 /nfs/dbraw/zinc/26/95/19/569269519.db2.gz ISNIDBPIJZFGHA-UHFFFAOYSA-N -1 0 411.443 3.622 50 5 HHBARM O=c1[nH]c2ccccc2nc1-c1ccccc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000253427443 569368468 /nfs/dbraw/zinc/36/84/68/569368468.db2.gz MKXKGFRQJPDJES-UHFFFAOYSA-N -1 0 422.422 3.711 50 5 HHBARM O=[N+]([O-])c1ccc([O-])c(Nc2cc(Nc3cccc(O)c3)c3nonc3c2[N+](=O)[O-])c1 ZINC000019606431 569425047 /nfs/dbraw/zinc/42/50/47/569425047.db2.gz FLVYHTYNTOZZQY-UHFFFAOYSA-N -1 0 424.329 3.938 50 5 HHBARM