smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000552348349 860513922 /nfs/dbraw/zinc/51/39/22/860513922.db2.gz BJBHTCKDZORNML-UHFFFAOYSA-N -2 0 376.781 3.725 20 5 GHBDRL CC(C)Oc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000609819110 883695826 /nfs/dbraw/zinc/69/58/26/883695826.db2.gz UJKYEZNMDLAQAG-UHFFFAOYSA-N -2 0 386.813 3.542 20 5 GHBDRL Cc1c(Br)cccc1-c1noc(-c2cc([N+](=O)[O-])c([O-])cc2[O-])n1 ZINC001216750879 1029918285 /nfs/dbraw/zinc/91/82/85/1029918285.db2.gz AXLHDORNUXADGL-UHFFFAOYSA-N -2 0 392.165 3.794 20 5 GHBDRL CSc1cc(F)c(-c2noc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])n2)cc1F ZINC001216750909 1029918313 /nfs/dbraw/zinc/91/83/13/1029918313.db2.gz BUUWEIVUUQNEBI-UHFFFAOYSA-N -2 0 381.316 3.723 20 5 GHBDRL Cc1c([N+](=O)[O-])cc(C(=O)[O-])cc1S(=O)(=O)[N-]c1csc2ccccc12 ZINC000484113513 859823056 /nfs/dbraw/zinc/82/30/56/859823056.db2.gz VGWTYEGMZBOKKJ-UHFFFAOYSA-N -2 0 392.414 3.617 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3ccc(C(F)(F)F)cc3F)no2)c([O-])cc1[O-] ZINC001216750949 1029918185 /nfs/dbraw/zinc/91/81/85/1029918185.db2.gz DRGWYZNVOUUUOW-UHFFFAOYSA-N -2 0 385.229 3.881 20 5 GHBDRL Cc1cc(-c2ncccc2[N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)cs1 ZINC000189723569 838387224 /nfs/dbraw/zinc/38/72/24/838387224.db2.gz JAXHIWQLXUWIKH-UHFFFAOYSA-N -2 0 391.430 3.533 20 5 GHBDRL CC(C)(C)c1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccc([N+](=O)[O-])c([O-])c2)cc1 ZINC000736297000 865177743 /nfs/dbraw/zinc/17/77/43/865177743.db2.gz BYJHIUCWLHEVCM-OAHLLOKOSA-N -2 0 386.404 3.544 20 5 GHBDRL CCc1cc(C)cc(CC)c1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC001597471560 987935282 /nfs/dbraw/zinc/93/52/82/987935282.db2.gz TZFXFKQXNNCCBQ-UHFFFAOYSA-N -2 0 392.433 3.527 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3ccc(Br)cc3F)no2)c([O-])cc1[O-] ZINC001216749798 1029917814 /nfs/dbraw/zinc/91/78/14/1029917814.db2.gz ZNONHJDIGZIFPV-UHFFFAOYSA-N -2 0 396.128 3.625 20 5 GHBDRL O=C(Nc1cc(Cl)cc([N+](=O)[O-])c1[O-])c1ccc(C(F)(F)F)c([O-])c1 ZINC000619582678 872770600 /nfs/dbraw/zinc/77/06/00/872770600.db2.gz HIDGIRAVXOATRI-UHFFFAOYSA-N -2 0 376.674 3.931 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3ccc(F)cc3C(F)(F)F)no2)c([O-])cc1[O-] ZINC001216751057 1029918996 /nfs/dbraw/zinc/91/89/96/1029918996.db2.gz DXCXHRPOOFSELO-UHFFFAOYSA-N -2 0 385.229 3.881 20 5 GHBDRL O=C(Nc1cc(Cl)cc(Br)c1[O-])c1cccc([N+](=O)[O-])c1[O-] ZINC001153045109 1031440574 /nfs/dbraw/zinc/44/05/74/1031440574.db2.gz LGSBSOJCKYNLOQ-UHFFFAOYSA-N -2 0 387.573 3.674 20 5 GHBDRL Cc1ccc([N+](=O)[O-])c(S(=O)(=O)[N-]c2c(C)ccc(Cl)c2C(=O)[O-])c1C ZINC000548531925 845380669 /nfs/dbraw/zinc/38/06/69/845380669.db2.gz XJEUNUMTMFTIKP-UHFFFAOYSA-N -2 0 398.824 3.672 20 5 GHBDRL CN1Cc2c(C(=O)[O-])c3ccccc3nc2/C(=C/c2ccc([N+](=O)[O-])c([O-])c2)C1 ZINC000604524186 862245443 /nfs/dbraw/zinc/24/54/43/862245443.db2.gz ZUKVMHMBHBEYJN-MDWZMJQESA-N -2 0 391.383 3.533 20 5 GHBDRL COc1cc(/C=C/c2nc(-c3ccccc3)ncc2C(=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000436860596 852423704 /nfs/dbraw/zinc/42/37/04/852423704.db2.gz PUEBKAAQEDXPRJ-BQYQJAHWSA-N -2 0 393.355 3.635 20 5 GHBDRL CN1Cc2c(C(=O)[O-])c3ccccc3nc2/C(=C/c2cc([O-])ccc2[N+](=O)[O-])C1 ZINC000448114754 872873974 /nfs/dbraw/zinc/87/39/74/872873974.db2.gz XFLBDZBSRZXNBU-MDWZMJQESA-N -2 0 391.383 3.533 20 5 GHBDRL O=c1c2cc(OC[C@@H]3COc4cscc4O3)c(O)cc2oc2cccc(O)c12 ZINC001227311161 1032368947 /nfs/dbraw/zinc/36/89/47/1032368947.db2.gz YNFCEIPFCPCSCK-SNVBAGLBSA-N -2 0 398.392 3.638 20 5 GHBDRL O=C(Nc1cc(Br)cc(Cl)c1[O-])c1ccc([N+](=O)[O-])cc1[O-] ZINC001457736932 1063335929 /nfs/dbraw/zinc/33/59/29/1063335929.db2.gz WKLAFNMJCCJTRR-UHFFFAOYSA-N -2 0 387.573 3.674 20 5 GHBDRL CC(C)Sc1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000833508590 605331355 /nfs/dbraw/zinc/33/13/55/605331355.db2.gz XZYOBTBXRYJSRH-UHFFFAOYSA-N -2 0 396.446 3.594 20 5 GHBDRL COc1ccccc1N=c1[n-]nc(SCc2cc([O-])ccc2[N+](=O)[O-])s1 ZINC000436477487 851966273 /nfs/dbraw/zinc/96/62/73/851966273.db2.gz XFHGFVCOYKDMLE-UHFFFAOYSA-N -2 0 390.446 3.618 20 5 GHBDRL Cc1ccc(S(=O)(=O)[N-]c2c(C(=O)[O-])cccc2C(C)C)c([N+](=O)[O-])c1 ZINC000509569091 852954017 /nfs/dbraw/zinc/95/40/17/852954017.db2.gz MWDYLUKEMYMVSA-UHFFFAOYSA-N -2 0 378.406 3.526 20 5 GHBDRL Cc1cc(S(=O)(=O)[N-]c2c(C(=O)[O-])cccc2C(C)C)ccc1[N+](=O)[O-] ZINC000609661445 883500725 /nfs/dbraw/zinc/50/07/25/883500725.db2.gz MDQHHJXYVSGSSF-UHFFFAOYSA-N -2 0 378.406 3.526 20 5 GHBDRL CCOC(=O)[C@@H]1CCC[C@@H](Oc2cc3c(cc2O)oc2cccc(O)c2c3=O)C1 ZINC001227310572 1032367982 /nfs/dbraw/zinc/36/79/82/1032367982.db2.gz VQGHBWCPCNEXFE-CHWSQXEVSA-N -2 0 398.411 3.858 20 5 GHBDRL C[C@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000541304292 838862607 /nfs/dbraw/zinc/86/26/07/838862607.db2.gz RHQRUZOEKBCIJL-SNVBAGLBSA-N -2 0 398.824 3.627 20 5 GHBDRL CC(C)(C)c1ccc([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])c(C(=O)[O-])c1 ZINC000919962129 881273444 /nfs/dbraw/zinc/27/34/44/881273444.db2.gz YOACPHDCQPWTNG-UHFFFAOYSA-N -2 0 396.396 3.530 20 5 GHBDRL O=C([O-])c1ccccc1-c1ccc(/C=C/c2ncc([N+](=O)[O-])cc2C(=O)[O-])o1 ZINC000740242801 600173740 /nfs/dbraw/zinc/17/37/40/600173740.db2.gz VESYKCNSLZTSNW-FNORWQNLSA-N -2 0 380.312 3.817 20 5 GHBDRL Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])c(C)cc2C)c1 ZINC000776504952 877299711 /nfs/dbraw/zinc/29/97/11/877299711.db2.gz XCGZAIBGCAMLHA-UHFFFAOYSA-N -2 0 398.824 3.672 20 5 GHBDRL Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]c1cc2ccccc2c(C(=O)[O-])c1 ZINC000751547631 928242587 /nfs/dbraw/zinc/24/25/87/928242587.db2.gz YVVVAOBEKSYOJA-UHFFFAOYSA-N -2 0 386.385 3.555 20 5 GHBDRL CC(C)Sc1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000471136181 834893272 /nfs/dbraw/zinc/89/32/72/834893272.db2.gz IJUVWWNWPONUEX-UHFFFAOYSA-N -2 0 396.446 3.594 20 5 GHBDRL Cc1ccc(S(=O)(=O)[N-]c2cccc3nc4ccccc4nc23)cc1C(=O)[O-] ZINC001184697322 913363857 /nfs/dbraw/zinc/36/38/57/913363857.db2.gz PULRGMOOPXNQON-UHFFFAOYSA-N -2 0 393.424 3.590 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3cccc(-c4ccncc4)c3)no2)c([O-])cc1[O-] ZINC001216751410 1029918981 /nfs/dbraw/zinc/91/89/81/1029918981.db2.gz QSLQXWSXIHBYLE-UHFFFAOYSA-N -2 0 376.328 3.785 20 5 GHBDRL CN1Cc2c(C(=O)[O-])c3ccccc3nc2/C(=C\c2cc([O-])ccc2[N+](=O)[O-])C1 ZINC000448114753 872872244 /nfs/dbraw/zinc/87/22/44/872872244.db2.gz XFLBDZBSRZXNBU-JYRVWZFOSA-N -2 0 391.383 3.533 20 5 GHBDRL Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]c1cc2ccccc2c(C(=O)[O-])c1 ZINC000751546548 928241632 /nfs/dbraw/zinc/24/16/32/928241632.db2.gz OVSPBIAYGJLOOZ-UHFFFAOYSA-N -2 0 386.385 3.555 20 5 GHBDRL O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(-c3ccccc3)c2)ccc1[N+](=O)[O-] ZINC000518825182 850210621 /nfs/dbraw/zinc/21/06/21/850210621.db2.gz YFDOBHIQGMYZLP-UHFFFAOYSA-N -2 0 398.396 3.761 20 5 GHBDRL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])c(C)cc2C)c1Cl ZINC000766041934 862199987 /nfs/dbraw/zinc/19/99/87/862199987.db2.gz AIRPVWNYCIDRGX-UHFFFAOYSA-N -2 0 398.824 3.672 20 5 GHBDRL Cc1cn2c(n1)[C@H](Oc1cc3c(cc1O)oc1cccc(O)c1c3=O)CCC2 ZINC001227310542 1032368052 /nfs/dbraw/zinc/36/80/52/1032368052.db2.gz VLYDXSFVEVRECU-MRXNPFEDSA-N -2 0 378.384 3.776 20 5 GHBDRL Cc1cc(Br)ccc1-c1noc(-c2cc([N+](=O)[O-])c([O-])cc2[O-])n1 ZINC001216749341 1029917969 /nfs/dbraw/zinc/91/79/69/1029917969.db2.gz JOOZLRDPDPOWQB-UHFFFAOYSA-N -2 0 392.165 3.794 20 5 GHBDRL COc1cc(/C=C\c2cc(C(=O)[O-])c3ccc(F)cc3n2)cc([N+](=O)[O-])c1[O-] ZINC001322639193 1056780097 /nfs/dbraw/zinc/78/00/97/1056780097.db2.gz SGKBKNCTBZUXQN-RQOWECAXSA-N -2 0 384.319 3.865 20 5 GHBDRL Cc1ccc(Cl)c(C(=O)[O-])c1[N-]S(=O)(=O)c1c(C)ccc(C)c1[N+](=O)[O-] ZINC000580986821 837447678 /nfs/dbraw/zinc/44/76/78/837447678.db2.gz HBJANDVWVAANJS-UHFFFAOYSA-N -2 0 398.824 3.672 20 5 GHBDRL COc1ccc2nc(/C=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)cc(C(=O)[O-])c2c1 ZINC000436924866 852506474 /nfs/dbraw/zinc/50/64/74/852506474.db2.gz GYAFFWBVANSGFL-ARJAWSKDSA-N -2 0 396.355 3.734 20 5 GHBDRL CCc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(C)c1Cl ZINC000811723121 889922812 /nfs/dbraw/zinc/92/28/12/889922812.db2.gz AAKNOYOQCWEWCO-UHFFFAOYSA-N -2 0 398.824 3.618 20 5 GHBDRL CCOC(=O)[C@@H]1CCC[C@H](Oc2cc3c(cc2O)oc2cccc(O)c2c3=O)C1 ZINC001227310575 1032367743 /nfs/dbraw/zinc/36/77/43/1032367743.db2.gz VQGHBWCPCNEXFE-OLZOCXBDSA-N -2 0 398.411 3.858 20 5 GHBDRL CC(C)[C@H]1CC[C@@H](C)C[C@]12OC[C@@H](COc1cc(O)cc([O-])c1[N+](=O)[O-])O2 ZINC001228970602 1033208182 /nfs/dbraw/zinc/20/81/82/1033208182.db2.gz IRAWMKNQDRBIHB-QEPJRFBGSA-N -2 0 381.425 3.589 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3ccc(-c4ccc(F)cc4)cn3)no2)c([O-])cc1[O-] ZINC001216751319 1029919173 /nfs/dbraw/zinc/91/91/73/1029919173.db2.gz MFIWWBGGPUQSDC-UHFFFAOYSA-N -2 0 394.318 3.924 20 5 GHBDRL CCOc1ccc(-c2nnc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])o2)cc1OCC ZINC001255041974 1040747404 /nfs/dbraw/zinc/74/74/04/1040747404.db2.gz CRKWFUSYPNNKTI-UHFFFAOYSA-N -2 0 387.348 3.520 20 5 GHBDRL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc([C@@H](C)CC(=O)[O-])cc2)c1[N+](=O)[O-] ZINC000479208844 867358878 /nfs/dbraw/zinc/35/88/78/867358878.db2.gz WOVMJJSKTJOLBU-ZDUSSCGKSA-N -2 0 392.433 3.591 20 5 GHBDRL C[C@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1 ZINC000783862058 931695934 /nfs/dbraw/zinc/69/59/34/931695934.db2.gz DBNQBGWYGHMJEB-SNVBAGLBSA-N -2 0 398.824 3.627 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3cc(F)cc(Br)c3)no2)c([O-])cc1[O-] ZINC001216749527 1029918089 /nfs/dbraw/zinc/91/80/89/1029918089.db2.gz OOACFRZNGWVUEY-UHFFFAOYSA-N -2 0 396.128 3.625 20 5 GHBDRL CC(C)Sc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000827077244 602118928 /nfs/dbraw/zinc/11/89/28/602118928.db2.gz VRRLYRVFZUNULW-UHFFFAOYSA-N -2 0 396.446 3.594 20 5 GHBDRL Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cnc(-c2ccccc2)s1 ZINC000535067640 868088563 /nfs/dbraw/zinc/08/85/63/868088563.db2.gz VMCUAZCXOVGERI-UHFFFAOYSA-N -2 0 391.430 3.533 20 5 GHBDRL CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(O)cc([O-])c2[N+](=O)[O-])CC1(C)C ZINC001228972677 1033210424 /nfs/dbraw/zinc/21/04/24/1033210424.db2.gz CAJALOVKLSHSAV-LBPRGKRZSA-N -2 0 382.413 3.563 20 5 GHBDRL CC[C@@H](Oc1cc(O)cc([O-])c1[N+](=O)[O-])c1cc(OC)c(OC)c(OC)c1 ZINC001228975309 1033214055 /nfs/dbraw/zinc/21/40/55/1033214055.db2.gz ZGXOFAOVSNHOJU-CYBMUJFWSA-N -2 0 379.365 3.562 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3cc(C(F)(F)F)ccc3F)no2)c([O-])cc1[O-] ZINC001216749468 1029918133 /nfs/dbraw/zinc/91/81/33/1029918133.db2.gz KXZIEOCLVILROF-UHFFFAOYSA-N -2 0 385.229 3.881 20 5 GHBDRL O=C(Nc1cc(Cl)cc([N+](=O)[O-])c1[O-])c1cccc(C(F)(F)F)c1[O-] ZINC001152448373 1031245881 /nfs/dbraw/zinc/24/58/81/1031245881.db2.gz CLTLKEZIBDEJRJ-UHFFFAOYSA-N -2 0 376.674 3.931 20 5 GHBDRL O=C([O-])c1ccc(-c2ccc(/C=C\c3ncc([N+](=O)[O-])cc3C(=O)[O-])o2)cc1 ZINC000740098195 600173523 /nfs/dbraw/zinc/17/35/23/600173523.db2.gz NFYBEANGFWKDIQ-ALCCZGGFSA-N -2 0 380.312 3.817 20 5 GHBDRL Cc1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2c(C)ccc(Cl)c2C(=O)[O-])c1C ZINC000484812543 860383456 /nfs/dbraw/zinc/38/34/56/860383456.db2.gz SQCWHMRXIMOWSI-UHFFFAOYSA-N -2 0 398.824 3.672 20 5 GHBDRL Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1CC(F)(F)F ZINC000157254778 861094031 /nfs/dbraw/zinc/09/40/31/861094031.db2.gz CZMBVQXCPJNVOU-UHFFFAOYSA-N -2 0 390.339 3.514 20 5 GHBDRL COc1cc(/C=C\c2cc(C(=O)[O-])c3cnn(C(C)C)c3n2)cc([N+](=O)[O-])c1[O-] ZINC000562288405 1018096166 /nfs/dbraw/zinc/09/61/66/1018096166.db2.gz JQBVGMYCNBZKGE-PLNGDYQASA-N -2 0 398.375 3.503 20 5 GHBDRL COc1ccc(-c2noc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])n2)c2ccccc12 ZINC001216750940 1029918002 /nfs/dbraw/zinc/91/80/02/1029918002.db2.gz DGZQVKHGQAGGHF-UHFFFAOYSA-N -2 0 379.328 3.885 20 5 GHBDRL O=C(Nc1cc(Br)cc(Cl)c1[O-])c1ccc([N+](=O)[O-])c([O-])c1 ZINC000536461196 856121608 /nfs/dbraw/zinc/12/16/08/856121608.db2.gz SGDCSYXLNYCNKH-UHFFFAOYSA-N -2 0 387.573 3.674 20 5 GHBDRL CCc1c([N-]S(=O)(=O)c2cc([N+](=O)[O-])c([O-])cc2C)cnn1C(CC)CC ZINC000480251896 864360963 /nfs/dbraw/zinc/36/09/63/864360963.db2.gz TZCXCEJNMPJDFQ-UHFFFAOYSA-N -2 0 396.469 3.530 20 5 GHBDRL Cc1c([N-]S(=O)(=O)c2cc(C(=O)[O-])sc2C(C)(C)C)cccc1[N+](=O)[O-] ZINC000446629964 870113960 /nfs/dbraw/zinc/11/39/60/870113960.db2.gz XCHMRUFIDKILPB-UHFFFAOYSA-N -2 0 398.462 3.761 20 5 GHBDRL CN(Cc1cc([O-])ccc1[N+](=O)[O-])[C@H](C(=O)[O-])c1cccc(Cl)c1Cl ZINC001598508456 992535213 /nfs/dbraw/zinc/53/52/13/992535213.db2.gz JCBQAQAXQRSQFE-HNNXBMFYSA-N -2 0 385.203 3.865 20 5 GHBDRL CCCOc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000603982928 861500648 /nfs/dbraw/zinc/50/06/48/861500648.db2.gz VMYLYFNCSSHJAG-UHFFFAOYSA-N -2 0 386.813 3.543 20 5 GHBDRL Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1csc(-c2ccccc2)n1 ZINC000586750255 853520548 /nfs/dbraw/zinc/52/05/48/853520548.db2.gz WTZKGOIUZRZUIE-UHFFFAOYSA-N -2 0 391.430 3.533 20 5 GHBDRL Cc1cn2c(n1)[C@@H](Oc1cc3c(cc1O)oc1cccc(O)c1c3=O)CCC2 ZINC001227310540 1032367946 /nfs/dbraw/zinc/36/79/46/1032367946.db2.gz VLYDXSFVEVRECU-INIZCTEOSA-N -2 0 378.384 3.776 20 5 GHBDRL O=c1c2c(OC3Cc4ccccc4C3)cc(O)cc2oc2c(O)ccc(O)c12 ZINC001234120668 1039860524 /nfs/dbraw/zinc/86/05/24/1039860524.db2.gz UPOUSCRSILDWII-UHFFFAOYSA-N -2 0 376.364 3.609 20 5 GHBDRL Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]c1c(C(=O)[O-])cccc1C(C)C ZINC000511277900 834957200 /nfs/dbraw/zinc/95/72/00/834957200.db2.gz CIDMIOGYCZZYRD-UHFFFAOYSA-N -2 0 378.406 3.526 20 5 GHBDRL COc1ccc(C(F)(F)F)cc1-c1noc(-c2cc([N+](=O)[O-])c([O-])cc2[O-])n1 ZINC001216751306 1029918813 /nfs/dbraw/zinc/91/88/13/1029918813.db2.gz LTPIIIYHZLLPRW-UHFFFAOYSA-N -2 0 397.265 3.750 20 5 GHBDRL C[C@H](COc1ccccc1)Oc1cc(O)cc2oc3c(O)ccc(O)c3c(=O)c12 ZINC001234122899 1039861979 /nfs/dbraw/zinc/86/19/79/1039861979.db2.gz BUAVKIWYYOISQN-GFCCVEGCSA-N -2 0 394.379 3.909 20 5 GHBDRL CC(C)CCc1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000833484899 605327861 /nfs/dbraw/zinc/32/78/61/605327861.db2.gz ZEYRPVKNUCORLO-UHFFFAOYSA-N -2 0 392.433 3.682 20 5 GHBDRL O=C(Nc1cc(Cl)cc([N+](=O)[O-])c1[O-])c1ccc(Br)cc1[O-] ZINC001137825184 935809658 /nfs/dbraw/zinc/80/96/58/935809658.db2.gz AVJJZVMUSJAMFH-UHFFFAOYSA-N -2 0 387.573 3.674 20 5 GHBDRL O=C(Nc1cc(Cl)cc([N+](=O)[O-])c1[O-])c1c([O-])cnc2c(F)cccc21 ZINC001446825205 1059872674 /nfs/dbraw/zinc/87/26/74/1059872674.db2.gz APHWKAYEOVWIJU-UHFFFAOYSA-N -2 0 377.715 3.599 20 5 GHBDRL CC(C)[C@H]1CC[C@@H](C)C[C@@]12OC[C@H](COc1cc(O)cc([O-])c1[N+](=O)[O-])O2 ZINC001228970600 1033208452 /nfs/dbraw/zinc/20/84/52/1033208452.db2.gz IRAWMKNQDRBIHB-JUIVLLAYSA-N -2 0 381.425 3.589 20 5 GHBDRL O=c1c2ccc(O)c(OC3Cc4ccccc4C3)c2oc2cc(O)cc(O)c21 ZINC001234753457 1040281860 /nfs/dbraw/zinc/28/18/60/1040281860.db2.gz OJCSSJPPPKQRKW-UHFFFAOYSA-N -2 0 376.364 3.609 20 5 GHBDRL O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2-c2ccccc2)cc([N+](=O)[O-])c1 ZINC000833300836 600691264 /nfs/dbraw/zinc/69/12/64/600691264.db2.gz OBHKUGUNGDESMZ-UHFFFAOYSA-N -2 0 398.396 3.761 20 5 GHBDRL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2-c2ccccc2)ccc1[N+](=O)[O-] ZINC000471132200 834861546 /nfs/dbraw/zinc/86/15/46/834861546.db2.gz VKNFPDTYEWCHNO-UHFFFAOYSA-N -2 0 398.396 3.761 20 5 GHBDRL O=C(Nc1c([O-])cc(Br)cc1Cl)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000552195779 860009635 /nfs/dbraw/zinc/00/96/35/860009635.db2.gz KGSUTSWVDCZYSH-UHFFFAOYSA-N -2 0 387.573 3.674 20 5 GHBDRL C[C@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000542234955 875194370 /nfs/dbraw/zinc/19/43/70/875194370.db2.gz MKNSINXXVIYKLV-SNVBAGLBSA-N -2 0 398.824 3.627 20 5 GHBDRL CC(C)Oc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000569656100 898855095 /nfs/dbraw/zinc/85/50/95/898855095.db2.gz HBLNFSYUHMGOHA-UHFFFAOYSA-N -2 0 386.813 3.542 20 5 GHBDRL CC(C)CCc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C(=O)[O-] ZINC001591269872 992186622 /nfs/dbraw/zinc/18/66/22/992186622.db2.gz KWTVWKNNZFXARN-UHFFFAOYSA-N -2 0 392.433 3.682 20 5 GHBDRL Cc1cc(S(=O)(=O)[N-]c2ccc(C(C)C)cc2C(=O)[O-])ccc1[N+](=O)[O-] ZINC000738477120 600613239 /nfs/dbraw/zinc/61/32/39/600613239.db2.gz RKMPDWQAPALSGJ-UHFFFAOYSA-N -2 0 378.406 3.526 20 5 GHBDRL CC(C)Sc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc([N+](=O)[O-])c1 ZINC000471137013 834897914 /nfs/dbraw/zinc/89/79/14/834897914.db2.gz OXJJHVGJKLQQKL-UHFFFAOYSA-N -2 0 396.446 3.594 20 5 GHBDRL O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1[O-] ZINC000024100976 845617836 /nfs/dbraw/zinc/61/78/36/845617836.db2.gz IESQADAVSKKXPE-UHFFFAOYSA-N -2 0 386.385 3.894 20 5 GHBDRL O=c1cc(C(F)(F)F)[n-]c(OC(=C([O-])c2ccco2)c2ccco2)c1[N+](=O)[O-] ZINC001228860301 1033143231 /nfs/dbraw/zinc/14/32/31/1033143231.db2.gz SRWBJTSRDRABIM-AWEZNQCLSA-N -2 0 398.249 3.903 20 5 GHBDRL O=c1cc(C(F)(F)F)[n-]c(OC(=C([O-])c2ccco2)c2ccco2)c1[N+](=O)[O-] ZINC001228860302 1033143477 /nfs/dbraw/zinc/14/34/77/1033143477.db2.gz SRWBJTSRDRABIM-CQSZACIVSA-N -2 0 398.249 3.903 20 5 GHBDRL C[C@@H](COc1ccccc1)Oc1cc(O)cc2oc3c(O)ccc(O)c3c(=O)c12 ZINC001234122901 1039862989 /nfs/dbraw/zinc/86/29/89/1039862989.db2.gz BUAVKIWYYOISQN-LBPRGKRZSA-N -2 0 394.379 3.909 20 5 GHBDRL COc1ccc2nc(/C=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)cc(C(=O)[O-])c2c1 ZINC000436924867 852506166 /nfs/dbraw/zinc/50/61/66/852506166.db2.gz GYAFFWBVANSGFL-ONEGZZNKSA-N -2 0 396.355 3.734 20 5 GHBDRL O=C(Nc1c([O-])cc(Br)cc1Cl)c1ccc([N+](=O)[O-])cc1[O-] ZINC000556847452 886344337 /nfs/dbraw/zinc/34/43/37/886344337.db2.gz RKUYWLDCKLQRHQ-UHFFFAOYSA-N -2 0 387.573 3.674 20 5 GHBDRL O=C(Nc1cc(Cl)cc(Br)c1[O-])c1cc([O-])ccc1[N+](=O)[O-] ZINC000560615981 933392241 /nfs/dbraw/zinc/39/22/41/933392241.db2.gz YXBLVFWCFXRZFP-UHFFFAOYSA-N -2 0 387.573 3.674 20 5 GHBDRL Cc1ccc(Br)cc1-c1noc(-c2cc([N+](=O)[O-])c([O-])cc2[O-])n1 ZINC001216749520 1029918145 /nfs/dbraw/zinc/91/81/45/1029918145.db2.gz OADDPSLBPKBKFD-UHFFFAOYSA-N -2 0 392.165 3.794 20 5 GHBDRL O=C(Nc1cc(Cl)cc(Br)c1[O-])c1cc([N+](=O)[O-])ccc1[O-] ZINC001153045397 1031440340 /nfs/dbraw/zinc/44/03/40/1031440340.db2.gz NXYULPVXSDZOHS-UHFFFAOYSA-N -2 0 387.573 3.674 20 5 GHBDRL O=C(Nc1cc(Br)cc(Cl)c1[O-])c1ccc([O-])c([N+](=O)[O-])c1 ZINC000436975440 852559457 /nfs/dbraw/zinc/55/94/57/852559457.db2.gz ACTDDWZNNOOKAE-UHFFFAOYSA-N -2 0 387.573 3.674 20 5 GHBDRL Cc1ccc([N+](=O)[O-])c(S(=O)(=O)[N-]c2ccc([C@@H](C)CC(=O)[O-])cc2)c1C ZINC000543167210 858726954 /nfs/dbraw/zinc/72/69/54/858726954.db2.gz ZVFPGDUGKZGVOO-LBPRGKRZSA-N -2 0 392.433 3.591 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3cc(F)cc(C(F)(F)F)c3)no2)c([O-])cc1[O-] ZINC001216751510 1029918961 /nfs/dbraw/zinc/91/89/61/1029918961.db2.gz WCVNISBUCOMDFA-UHFFFAOYSA-N -2 0 385.229 3.881 20 5 GHBDRL COc1cccc(N=c2[n-]nc(SCc3cc([O-])ccc3[N+](=O)[O-])s2)c1 ZINC000436475205 851963139 /nfs/dbraw/zinc/96/31/39/851963139.db2.gz SRHODXQJUGXZJF-UHFFFAOYSA-N -2 0 390.446 3.618 20 5 GHBDRL Cc1sc(S(=O)(=O)[N-]c2c(C(=O)[O-])cccc2C(C)C)cc1[N+](=O)[O-] ZINC000466961140 928545024 /nfs/dbraw/zinc/54/50/24/928545024.db2.gz GSOIEZNXTAHXDA-UHFFFAOYSA-N -2 0 384.435 3.587 20 5 GHBDRL Cc1ccc(-c2noc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])n2)cc1Br ZINC001216749063 1029917253 /nfs/dbraw/zinc/91/72/53/1029917253.db2.gz BSTKTZHQBOGXSW-UHFFFAOYSA-N -2 0 392.165 3.794 20 5 GHBDRL O=C(Nc1cc(Cl)cc(Br)c1[O-])c1ccc([O-])c([N+](=O)[O-])c1 ZINC000119384977 919626928 /nfs/dbraw/zinc/62/69/28/919626928.db2.gz FKRHSTUKJPDGIQ-UHFFFAOYSA-N -2 0 387.573 3.674 20 5 GHBDRL CC(C)Oc1c(NC(=O)c2cc(Cl)cc([N+](=O)[O-])c2[O-])cccc1C(=O)[O-] ZINC001591746122 975778118 /nfs/dbraw/zinc/77/81/18/975778118.db2.gz BZRJLUDVQNTFNJ-UHFFFAOYSA-N -2 0 394.767 3.692 20 5 GHBDRL Cc1cc(OC(F)(F)F)ccc1-c1noc(-c2cc([N+](=O)[O-])c([O-])cc2[O-])n1 ZINC001216751371 1029918800 /nfs/dbraw/zinc/91/88/00/1029918800.db2.gz OSKWKKZRIKUQNV-UHFFFAOYSA-N -2 0 397.265 3.930 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3ccc(C(F)(F)F)c(F)c3)no2)c([O-])cc1[O-] ZINC001216749131 1029917339 /nfs/dbraw/zinc/91/73/39/1029917339.db2.gz DSYVWFGMNJKIGZ-UHFFFAOYSA-N -2 0 385.229 3.881 20 5 GHBDRL Cc1cc([N+](=O)[O-])c(S(=O)(=O)[N-]c2ccc([C@H](C)CC(=O)[O-])cc2)cc1C ZINC000544095156 928801613 /nfs/dbraw/zinc/80/16/13/928801613.db2.gz MPIIWTIYEFBOPV-CYBMUJFWSA-N -2 0 392.433 3.591 20 5 GHBDRL O=C([O-])c1cccc(S(=O)(=O)Nc2ccc3nc4ccccc4cc3c2)c1 ZINC001260189783 1045405268 /nfs/dbraw/zinc/40/52/68/1045405268.db2.gz FXZMZVBYQPUGRM-UHFFFAOYSA-N -2 0 378.409 3.887 20 5 GHBDRL O=C(Nc1cccc([O-])c1Br)c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001468253815 1067653690 /nfs/dbraw/zinc/65/36/90/1067653690.db2.gz FYESKSKHHRDDTI-UHFFFAOYSA-N -2 0 387.573 3.674 20 5 GHBDRL COc1ccc2c(cccc2-c2noc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])n2)c1 ZINC001216751099 1029919248 /nfs/dbraw/zinc/91/92/48/1029919248.db2.gz GUMRTODUQHXQCG-UHFFFAOYSA-N -2 0 379.328 3.885 20 5 GHBDRL COc1c(-c2noc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])n2)cccc1C(F)(F)F ZINC001216751151 1029919299 /nfs/dbraw/zinc/91/92/99/1029919299.db2.gz JGMVGFGRFLLWHJ-UHFFFAOYSA-N -2 0 397.265 3.750 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)c([O-])cc1[O-] ZINC001216751480 1029918879 /nfs/dbraw/zinc/91/88/79/1029918879.db2.gz URWYMPCHOCOYGC-UHFFFAOYSA-N -2 0 383.238 3.622 20 5 GHBDRL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc2nc3ccccc3nc12 ZINC001185909139 914168938 /nfs/dbraw/zinc/16/89/38/914168938.db2.gz KQXWLVRUZYWTGR-UHFFFAOYSA-N -2 0 393.424 3.590 20 5 GHBDRL O=[N+]([O-])c1ccc([C@H](Oc2ccc(OP(=O)([O-])[O-])cc2)C(F)(F)F)cc1 ZINC001234337239 1039974283 /nfs/dbraw/zinc/97/42/83/1039974283.db2.gz YQVXJOMOGFMPEF-ZDUSSCGKSA-N -2 0 393.210 3.749 20 5 GHBDRL Cc1cc(S(=O)(=O)[N-]c2cc3ccccc3cc2C(=O)[O-])ccc1[N+](=O)[O-] ZINC000738477357 600613249 /nfs/dbraw/zinc/61/32/49/600613249.db2.gz YFEVTTAXXNVBGI-UHFFFAOYSA-N -2 0 386.385 3.555 20 5 GHBDRL O=C(Nc1cc2cccnc2c2ncccc12)c1ccccc1OP(=O)([O-])[O-] ZINC001189889569 916993364 /nfs/dbraw/zinc/99/33/64/916993364.db2.gz XTCIGXKHYNQUDE-UHFFFAOYSA-N -2 0 395.311 3.507 20 5 GHBDRL O=[N+]([O-])c1ccccc1C=C([O-])c1nc(-c2ccc3[n-]c(=S)sc3c2)no1 ZINC001248979248 1036259911 /nfs/dbraw/zinc/25/99/11/1036259911.db2.gz WTRHJRXQZHXWFW-UHFFFAOYSA-N -2 0 398.425 3.969 20 5 GHBDRL O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)cc2OC2CCCC2)ccc1[O-] ZINC000610897214 844769031 /nfs/dbraw/zinc/76/90/31/844769031.db2.gz IVQDWXXOJMMLTQ-UHFFFAOYSA-N -2 0 396.396 3.562 20 5 GHBDRL CC(C)CCc1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000531853972 880611179 /nfs/dbraw/zinc/61/11/79/880611179.db2.gz GHUIXONBCVGENW-UHFFFAOYSA-N -2 0 392.433 3.682 20 5 GHBDRL CN1Cc2c(C(=O)[O-])c3ccccc3nc2/C(=C\c2ccc([N+](=O)[O-])c([O-])c2)C1 ZINC000363378546 918177726 /nfs/dbraw/zinc/17/77/26/918177726.db2.gz ZUKVMHMBHBEYJN-JYRVWZFOSA-N -2 0 391.383 3.533 20 5 GHBDRL CN(Cc1cc([O-])ccc1[N+](=O)[O-])[C@@H](C(=O)[O-])c1cccc(Cl)c1Cl ZINC001598508457 992534635 /nfs/dbraw/zinc/53/46/35/992534635.db2.gz JCBQAQAXQRSQFE-OAHLLOKOSA-N -2 0 385.203 3.865 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3cccc(OC(F)(F)F)c3)no2)c([O-])cc1[O-] ZINC001216751078 1029918836 /nfs/dbraw/zinc/91/88/36/1029918836.db2.gz FXILYSMLXYBFGX-UHFFFAOYSA-N -2 0 383.238 3.622 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c([O-])cc1[O-] ZINC001216751121 1029919342 /nfs/dbraw/zinc/91/93/42/1029919342.db2.gz IGMNWEARAQIZJJ-UHFFFAOYSA-N -2 0 383.238 3.622 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3cccc(Br)c3F)no2)c([O-])cc1[O-] ZINC001216751547 1029919352 /nfs/dbraw/zinc/91/93/52/1029919352.db2.gz YAEABBUTKRIQGP-UHFFFAOYSA-N -2 0 396.128 3.625 20 5 GHBDRL Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1c2ccccc2sc1C(=O)[O-] ZINC000738663941 600051975 /nfs/dbraw/zinc/05/19/75/600051975.db2.gz GELGKVNMMYEJIN-UHFFFAOYSA-N -2 0 392.414 3.617 20 5 GHBDRL Cc1cc(F)c(S(=O)(=O)[N-]c2c(C(=O)[O-])cccc2C(C)C)cc1[N+](=O)[O-] ZINC000742027963 867017342 /nfs/dbraw/zinc/01/73/42/867017342.db2.gz MAWOCHMOQMMZHQ-UHFFFAOYSA-N -2 0 396.396 3.665 20 5 GHBDRL C[C@@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000541306169 873328781 /nfs/dbraw/zinc/32/87/81/873328781.db2.gz HYNIMIANNLRVCE-JTQLQIEISA-N -2 0 398.824 3.627 20 5 GHBDRL O=C(Nc1cc(Cl)cc(Br)c1[O-])c1cc([O-])cc([N+](=O)[O-])c1 ZINC000477687066 878017077 /nfs/dbraw/zinc/01/70/77/878017077.db2.gz BGTWWWWLHITKFA-UHFFFAOYSA-N -2 0 387.573 3.674 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3cccc4c(Cl)ccnc34)no2)c([O-])cc1[O-] ZINC001216751282 1029918937 /nfs/dbraw/zinc/91/89/37/1029918937.db2.gz JVMOSNXALLZINS-UHFFFAOYSA-N -2 0 384.735 3.925 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3cccnc3OC3CCCCC3)no2)c([O-])cc1[O-] ZINC001216751113 1029919322 /nfs/dbraw/zinc/91/93/22/1029919322.db2.gz HUEYAQYBAMLXCT-UHFFFAOYSA-N -2 0 398.375 3.830 20 5 GHBDRL O=C([O-])c1ccc(-c2ccc(/C=C/c3ncc([N+](=O)[O-])cc3C(=O)[O-])o2)cc1 ZINC000740098196 600173582 /nfs/dbraw/zinc/17/35/82/600173582.db2.gz NFYBEANGFWKDIQ-FNORWQNLSA-N -2 0 380.312 3.817 20 5 GHBDRL Cc1cc([N+](=O)[O-])c(S(=O)(=O)[N-]c2ccc([C@@H](C)CC(=O)[O-])cc2)cc1C ZINC000544095158 836333493 /nfs/dbraw/zinc/33/34/93/836333493.db2.gz MPIIWTIYEFBOPV-ZDUSSCGKSA-N -2 0 392.433 3.591 20 5 GHBDRL CC(C)c1cccc(C(=O)[O-])c1[N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-] ZINC000517913040 852597907 /nfs/dbraw/zinc/59/79/07/852597907.db2.gz WOTNZJAKCKUQPZ-UHFFFAOYSA-N -2 0 398.824 3.871 20 5 GHBDRL Cc1nc(-c2ccccc2)sc1[N-]S(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000181758463 871460251 /nfs/dbraw/zinc/46/02/51/871460251.db2.gz SXEKUVBQJNUQQY-UHFFFAOYSA-N -2 0 391.430 3.533 20 5 GHBDRL C[C@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000541306170 873328720 /nfs/dbraw/zinc/32/87/20/873328720.db2.gz HYNIMIANNLRVCE-SNVBAGLBSA-N -2 0 398.824 3.627 20 5 GHBDRL CC(C)c1cccc(C(=O)[O-])c1[N-]S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000751270187 928104471 /nfs/dbraw/zinc/10/44/71/928104471.db2.gz HBVMJQUZWNEORI-UHFFFAOYSA-N -2 0 398.824 3.871 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3ccc(F)cc3Br)no2)c([O-])cc1[O-] ZINC001216749020 1029916920 /nfs/dbraw/zinc/91/69/20/1029916920.db2.gz ATSUYJVNDIPNSF-UHFFFAOYSA-N -2 0 396.128 3.625 20 5 GHBDRL Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1OC(C)(C)C ZINC000499288316 881914748 /nfs/dbraw/zinc/91/47/48/881914748.db2.gz UVXGHNKMJOZIFY-UHFFFAOYSA-N -2 0 380.422 3.587 20 5 GHBDRL C[C@@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1 ZINC000783862056 931695951 /nfs/dbraw/zinc/69/59/51/931695951.db2.gz DBNQBGWYGHMJEB-JTQLQIEISA-N -2 0 398.824 3.627 20 5 GHBDRL CC(C)[C@H]1CC[C@@H](C)C[C@@]12OC[C@@H](COc1cc(O)cc([O-])c1[N+](=O)[O-])O2 ZINC001228970599 1033208807 /nfs/dbraw/zinc/20/88/07/1033208807.db2.gz IRAWMKNQDRBIHB-HHEAZKOWSA-N -2 0 381.425 3.589 20 5 GHBDRL Cc1cc(S(=O)(=O)[N-]c2cc3ccccc3c(C(=O)[O-])c2)ccc1[N+](=O)[O-] ZINC000751546037 928241844 /nfs/dbraw/zinc/24/18/44/928241844.db2.gz ILXOCGUOILJANK-UHFFFAOYSA-N -2 0 386.385 3.555 20 5 GHBDRL CCc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1Cl ZINC000753080291 929194804 /nfs/dbraw/zinc/19/48/04/929194804.db2.gz FTVXTKMQVBCHFV-UHFFFAOYSA-N -2 0 398.824 3.618 20 5 GHBDRL CC(C)CCc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC001591270370 992188902 /nfs/dbraw/zinc/18/89/02/992188902.db2.gz PKNGRYRJXIKZKV-UHFFFAOYSA-N -2 0 392.433 3.682 20 5 GHBDRL COc1ccc(-c2noc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])n2)cc1C(F)(F)F ZINC001216749686 1029917869 /nfs/dbraw/zinc/91/78/69/1029917869.db2.gz SSWKSRUPMZRUAB-UHFFFAOYSA-N -2 0 397.265 3.750 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3cccc4nccc(Cl)c43)no2)c([O-])cc1[O-] ZINC001216751384 1029919335 /nfs/dbraw/zinc/91/93/35/1029919335.db2.gz PMZLMLTYQBPHPM-UHFFFAOYSA-N -2 0 384.735 3.925 20 5 GHBDRL CC(C)(C)OC(=O)N1CC[C@@H](Oc2cc(O)cc([O-])c2[N+](=O)[O-])CC1(C)C ZINC001228972673 1033210276 /nfs/dbraw/zinc/21/02/76/1033210276.db2.gz CAJALOVKLSHSAV-GFCCVEGCSA-N -2 0 382.413 3.563 20 5 GHBDRL CC(C)(C)c1ccc([C@H](CC(=O)[O-])NC(=O)c2cccc([N+](=O)[O-])c2[O-])cc1 ZINC001590479969 990059072 /nfs/dbraw/zinc/05/90/72/990059072.db2.gz JKDTVFSSDDQKSE-HNNXBMFYSA-N -2 0 386.404 3.544 20 5 GHBDRL O=c1c2cc(OC[C@H]3COc4cscc4O3)c(O)cc2oc2cccc(O)c12 ZINC001227311155 1032369342 /nfs/dbraw/zinc/36/93/42/1032369342.db2.gz YNFCEIPFCPCSCK-JTQLQIEISA-N -2 0 398.392 3.638 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nnc(-c3cc(F)cc(Br)c3)o2)c([O-])cc1[O-] ZINC001255965521 1041446342 /nfs/dbraw/zinc/44/63/42/1041446342.db2.gz AWFPFWMYWDZEHM-UHFFFAOYSA-N -2 0 396.128 3.625 20 5 GHBDRL O=C([O-])c1ccccc1-c1ccc(/C=C\c2ncc([N+](=O)[O-])cc2C(=O)[O-])o1 ZINC000740242800 600173760 /nfs/dbraw/zinc/17/37/60/600173760.db2.gz VESYKCNSLZTSNW-ALCCZGGFSA-N -2 0 380.312 3.817 20 5 GHBDRL C[C@H](Sc1ccccc1C(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1[O-])C(=O)[O-] ZINC000833545700 605282123 /nfs/dbraw/zinc/28/21/23/605282123.db2.gz VKWNUJXYRNIYBF-QMMMGPOBSA-N -2 0 396.808 3.771 20 5 GHBDRL CCCCn1ncc([N-]S(=O)(=O)c2cc([N+](=O)[O-])c([O-])cc2C)c1C(C)C ZINC000480210324 835082223 /nfs/dbraw/zinc/08/22/23/835082223.db2.gz SFDGXCKLILDSBW-UHFFFAOYSA-N -2 0 396.469 3.530 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3ccc4[n-]c(=S)sc4c3)no2)c([O-])cc1[O-] ZINC001216750900 1029918421 /nfs/dbraw/zinc/91/84/21/1029918421.db2.gz BOBVJGQWZLPQBQ-UHFFFAOYSA-N -3 0 388.386 3.621 20 5 GHBDRL CCc1cccc(C(=O)[O-])c1[N-]S(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1Cl ZINC001597594857 988435434 /nfs/dbraw/zinc/43/54/34/988435434.db2.gz XZXJPUYXHJCARB-UHFFFAOYSA-N -2 0 398.824 3.618 20 5 GHBDRL COc1cc(/C=C\c2nc(-c3ccccc3)ncc2C(=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000436860597 852423985 /nfs/dbraw/zinc/42/39/85/852423985.db2.gz PUEBKAAQEDXPRJ-FPLPWBNLSA-N -2 0 393.355 3.635 20 5 GHBDRL CC(C)[C@H]1CC[C@@H](C)C[C@]12OC[C@H](COc1cc(O)cc([O-])c1[N+](=O)[O-])O2 ZINC001228970601 1033208050 /nfs/dbraw/zinc/20/80/50/1033208050.db2.gz IRAWMKNQDRBIHB-NMLBAAHISA-N -2 0 381.425 3.589 20 5 GHBDRL Cc1ccc(Br)c(-c2noc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])n2)c1 ZINC001216749463 1029918333 /nfs/dbraw/zinc/91/83/33/1029918333.db2.gz KPRHGHSUNLRCDR-UHFFFAOYSA-N -2 0 392.165 3.794 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3ccc(F)c(C(F)(F)F)c3)no2)c([O-])cc1[O-] ZINC001216751336 1029919401 /nfs/dbraw/zinc/91/94/01/1029919401.db2.gz MWEFAZBVDNJWNJ-UHFFFAOYSA-N -2 0 385.229 3.881 20 5 GHBDRL Cc1ccc([N+](=O)[O-])c(S(=O)(=O)[N-]c2ccc([C@H](C)CC(=O)[O-])cc2)c1C ZINC000543167209 858726938 /nfs/dbraw/zinc/72/69/38/858726938.db2.gz ZVFPGDUGKZGVOO-GFCCVEGCSA-N -2 0 392.433 3.591 20 5 GHBDRL Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])sc1C(C)(C)C ZINC000446621613 870107482 /nfs/dbraw/zinc/10/74/82/870107482.db2.gz CPJCLWKREJIMTN-UHFFFAOYSA-N -2 0 398.462 3.761 20 5 GHBDRL C[C@@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000541304287 873325221 /nfs/dbraw/zinc/32/52/21/873325221.db2.gz RHQRUZOEKBCIJL-JTQLQIEISA-N -2 0 398.824 3.627 20 5 GHBDRL Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)c2cccnc12 ZINC000536571827 887212181 /nfs/dbraw/zinc/21/21/81/887212181.db2.gz QCNZIVRHRBEDPZ-UHFFFAOYSA-N -2 0 393.808 3.611 20 5 GHBDRL O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(O)c2F)c1Cl ZINC000821192107 897754369 /nfs/dbraw/zinc/75/43/69/897754369.db2.gz SBUSNHBUJHYGCC-UHFFFAOYSA-N -2 0 381.168 3.547 20 5 GHBDRL Cc1cc(C)c(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1Cl ZINC000753521254 929387565 /nfs/dbraw/zinc/38/75/65/929387565.db2.gz KLFHUPXVMITNEA-UHFFFAOYSA-N -2 0 398.824 3.672 20 5 GHBDRL CC(C)Oc1ncc(Br)cc1COc1cc(O)cc([O-])c1[N+](=O)[O-] ZINC001228975031 1033214265 /nfs/dbraw/zinc/21/42/65/1033214265.db2.gz XJTGESBXSQWTJF-UHFFFAOYSA-N -2 0 399.197 3.530 20 5 GHBDRL O=[N+]([O-])c1cc(Cc2nc(-c3ccc4[n-]c(=S)sc4c3)no2)ccc1[O-] ZINC001247987169 1038526519 /nfs/dbraw/zinc/52/65/19/1038526519.db2.gz KVZLFDCJCAEKPS-UHFFFAOYSA-N -2 0 386.414 3.840 20 5 GHBDRL C[C@@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000542234954 845150181 /nfs/dbraw/zinc/15/01/81/845150181.db2.gz MKNSINXXVIYKLV-JTQLQIEISA-N -2 0 398.824 3.627 20 5 GHBDRL CCc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(C)cc([N+](=O)[O-])c1Cl ZINC000783837720 931685223 /nfs/dbraw/zinc/68/52/23/931685223.db2.gz ODNMZYYCWQONQG-UHFFFAOYSA-N -2 0 398.824 3.618 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3cccc(F)c3C(F)(F)F)no2)c([O-])cc1[O-] ZINC001216751345 1029919115 /nfs/dbraw/zinc/91/91/15/1029919115.db2.gz NDRIVNCBVMGDAT-UHFFFAOYSA-N -2 0 385.229 3.881 20 5 GHBDRL O=C(Nc1cc(Cl)cc(Br)c1[O-])c1ccc([N+](=O)[O-])c([O-])c1 ZINC000174922219 851124738 /nfs/dbraw/zinc/12/47/38/851124738.db2.gz BQZCCURNWCFLOT-UHFFFAOYSA-N -2 0 387.573 3.674 20 5 GHBDRL Cc1cccc(-c2noc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])n2)c1Br ZINC001216750923 1029917839 /nfs/dbraw/zinc/91/78/39/1029917839.db2.gz CREKJHPJBNWCJI-UHFFFAOYSA-N -2 0 392.165 3.794 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3ccccc3N3CCCCC3)no2)c([O-])cc1[O-] ZINC001216749715 1029917884 /nfs/dbraw/zinc/91/78/84/1029917884.db2.gz UZIUPDHDYVYZRU-UHFFFAOYSA-N -2 0 382.376 3.713 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3cc(F)ccc3C(F)(F)F)no2)c([O-])cc1[O-] ZINC001216750939 1029918032 /nfs/dbraw/zinc/91/80/32/1029918032.db2.gz DFTAKGMVIMCLJK-UHFFFAOYSA-N -2 0 385.229 3.881 20 5 GHBDRL COc1ccc(-c2noc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])n2)c(C(F)(F)F)c1 ZINC001216751285 1029919006 /nfs/dbraw/zinc/91/90/06/1029919006.db2.gz KCOOSEKBRABIQB-UHFFFAOYSA-N -2 0 397.265 3.750 20 5 GHBDRL O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(O)c2F)c(Cl)cc1Cl ZINC000821191546 897754689 /nfs/dbraw/zinc/75/46/89/897754689.db2.gz OMBKLYULNICCPF-UHFFFAOYSA-N -2 0 381.168 3.547 20 5 GHBDRL Cc1cc(S(=O)(=O)[N-]c2ccc(C(C)(C)C)c([N+](=O)[O-])c2)sc1C(=O)[O-] ZINC000560013110 933020085 /nfs/dbraw/zinc/02/00/85/933020085.db2.gz ZUFAABFPATYINC-UHFFFAOYSA-N -2 0 398.462 3.761 20 5 GHBDRL COc1ccc2cccc(-c3noc(-c4cc([N+](=O)[O-])c([O-])cc4[O-])n3)c2c1 ZINC001216750892 1029918164 /nfs/dbraw/zinc/91/81/64/1029918164.db2.gz BJPYJSUXRKAOAP-UHFFFAOYSA-N -2 0 379.328 3.885 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3cccc(F)c3Br)no2)c([O-])cc1[O-] ZINC001216751502 1029919392 /nfs/dbraw/zinc/91/93/92/1029919392.db2.gz VTTYQZLNDPVTOD-UHFFFAOYSA-N -2 0 396.128 3.625 20 5 GHBDRL Cc1ccc(-c2ncccc2[N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)s1 ZINC000189748803 838393140 /nfs/dbraw/zinc/39/31/40/838393140.db2.gz LLCMMFRAJDWTSZ-UHFFFAOYSA-N -2 0 391.430 3.533 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3ccc4nccc(Cl)c4c3)no2)c([O-])cc1[O-] ZINC001216751128 1029919206 /nfs/dbraw/zinc/91/92/06/1029919206.db2.gz ILXACTCDVCEAOJ-UHFFFAOYSA-N -2 0 384.735 3.925 20 5 GHBDRL Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]c1c(C(=O)[O-])cccc1C(C)C ZINC000511294111 835065060 /nfs/dbraw/zinc/06/50/60/835065060.db2.gz DHXODZGJAPKYCU-UHFFFAOYSA-N -2 0 378.406 3.526 20 5 GHBDRL COc1cc(-c2noc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])n2)cc(C(F)(F)F)c1 ZINC001216751290 1029919371 /nfs/dbraw/zinc/91/93/71/1029919371.db2.gz KRRUKYGPMZAUDD-UHFFFAOYSA-N -2 0 397.265 3.750 20 5 GHBDRL COc1c(Cl)ccc(-c2noc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])n2)c1F ZINC001216751288 1029918949 /nfs/dbraw/zinc/91/89/49/1029918949.db2.gz KOSRMBWINXZFGM-UHFFFAOYSA-N -2 0 381.703 3.524 20 5 GHBDRL CC(C)(C)c1ccc([C@@H](CC(=O)[O-])NC(=O)c2cccc([N+](=O)[O-])c2[O-])cc1 ZINC001590479970 990059261 /nfs/dbraw/zinc/05/92/61/990059261.db2.gz JKDTVFSSDDQKSE-OAHLLOKOSA-N -2 0 386.404 3.544 20 5 GHBDRL CCOc1ccc(-c2noc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])n2)cc1Cl ZINC001216751532 1029918825 /nfs/dbraw/zinc/91/88/25/1029918825.db2.gz XGGUMLOSKCVRGK-UHFFFAOYSA-N -2 0 377.740 3.775 20 5 GHBDRL O=C(Nc1cc(Br)cc(Cl)c1[O-])c1cc([O-])ccc1[N+](=O)[O-] ZINC000574047314 857227186 /nfs/dbraw/zinc/22/71/86/857227186.db2.gz WTMUQWBAOIWFDH-UHFFFAOYSA-N -2 0 387.573 3.674 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3ccc(N4CCCCC4)cc3)no2)c([O-])cc1[O-] ZINC001216751055 1029918355 /nfs/dbraw/zinc/91/83/55/1029918355.db2.gz DVKKVRUUOMMZPG-UHFFFAOYSA-N -2 0 382.376 3.713 20 5 GHBDRL Cc1cc(Br)cc(-c2noc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])n2)c1 ZINC001216751552 1029919032 /nfs/dbraw/zinc/91/90/32/1029919032.db2.gz YFOOZVFKZRYFBK-UHFFFAOYSA-N -2 0 392.165 3.794 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3ccc(Oc4ccccc4)nc3)no2)c([O-])cc1[O-] ZINC001216751478 1029919382 /nfs/dbraw/zinc/91/93/82/1029919382.db2.gz UQDJDJHQERAOHQ-UHFFFAOYSA-N -2 0 392.327 3.910 20 5 GHBDRL O=C(Nc1cc(Cl)cc(Br)c1[O-])c1ccc([N+](=O)[O-])cc1[O-] ZINC001153045741 1031441946 /nfs/dbraw/zinc/44/19/46/1031441946.db2.gz SABOUAINJDJIEN-UHFFFAOYSA-N -2 0 387.573 3.674 20 5 GHBDRL O=[N+]([O-])c1ccc([O-])cc1CSc1n[n-]c(=NCc2ccc(F)cc2)s1 ZINC000436477702 851965777 /nfs/dbraw/zinc/96/57/77/851965777.db2.gz ZAZJJDQWTOIBLY-UHFFFAOYSA-N -2 0 392.437 3.617 20 5 GHBDRL CC(C)(C)c1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc([N+](=O)[O-])c([O-])c2)cc1 ZINC000736296999 865177560 /nfs/dbraw/zinc/17/75/60/865177560.db2.gz BYJHIUCWLHEVCM-HNNXBMFYSA-N -2 0 386.404 3.544 20 5 GHBDRL COc1cc(/C=C/c2cc(C(=O)[O-])c3cnn(C(C)C)c3n2)cc([N+](=O)[O-])c1[O-] ZINC000562288406 1018096367 /nfs/dbraw/zinc/09/63/67/1018096367.db2.gz JQBVGMYCNBZKGE-SNAWJCMRSA-N -2 0 398.375 3.503 20 5 GHBDRL CC[C@H](Oc1cc(O)cc([O-])c1[N+](=O)[O-])c1cc(OC)c(OC)c(OC)c1 ZINC001228975310 1033214009 /nfs/dbraw/zinc/21/40/09/1033214009.db2.gz ZGXOFAOVSNHOJU-ZDUSSCGKSA-N -2 0 379.365 3.562 20 5 GHBDRL O=[N+]([O-])c1ccccc1CCS(=O)(=O)[N-]c1cc(Cl)cc(Cl)c1[O-] ZINC000541794702 843039890 /nfs/dbraw/zinc/03/98/90/843039890.db2.gz FRWKIRBLBZQIIE-UHFFFAOYSA-N -2 0 391.232 3.592 20 5 GHBDRL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc([C@H](C)CC(=O)[O-])cc2)c1[N+](=O)[O-] ZINC000479208832 867359637 /nfs/dbraw/zinc/35/96/37/867359637.db2.gz WOVMJJSKTJOLBU-CYBMUJFWSA-N -2 0 392.433 3.591 20 5 GHBDRL Cc1ccc(Cl)c(C(=O)[O-])c1[N-]S(=O)(=O)c1cc(C)c(C)cc1[N+](=O)[O-] ZINC000475734199 882928349 /nfs/dbraw/zinc/92/83/49/882928349.db2.gz XELNCZXFWVZHFI-UHFFFAOYSA-N -2 0 398.824 3.672 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3ccc(Br)c(F)c3)no2)c([O-])cc1[O-] ZINC001216751467 1029918973 /nfs/dbraw/zinc/91/89/73/1029918973.db2.gz UFJJIWQNLKVANV-UHFFFAOYSA-N -2 0 396.128 3.625 20 5 GHBDRL O=C(Nc1cc(Br)cc(Cl)c1[O-])c1cc([O-])cc([N+](=O)[O-])c1 ZINC000507086337 852551671 /nfs/dbraw/zinc/55/16/71/852551671.db2.gz NRYPTHLVKUSSHL-UHFFFAOYSA-N -2 0 387.573 3.674 20 5 GHBDRL O=[N+]([O-])c1cc(-c2nc(-c3cc(F)ccc3Br)no2)c([O-])cc1[O-] ZINC001216749240 1029916856 /nfs/dbraw/zinc/91/68/56/1029916856.db2.gz GHUQTHYPBRTZPR-UHFFFAOYSA-N -2 0 396.128 3.625 20 5 GHBDRL Cc1cc(-c2noc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])n2)ccc1Br ZINC001216749734 1029917991 /nfs/dbraw/zinc/91/79/91/1029917991.db2.gz WDCSMMGOVBHSCG-UHFFFAOYSA-N -2 0 392.165 3.794 20 5 GHBDRL Cc1cc([N+](=O)[O-])c(S(=O)(=O)[N-]c2c(C(=O)[O-])cccc2C(C)C)cc1C ZINC000511281571 834974874 /nfs/dbraw/zinc/97/48/74/834974874.db2.gz UPMBRGCYNINKFQ-UHFFFAOYSA-N -2 0 392.433 3.834 20 5 GHBDRL O=C(Nc1cc(Cl)cc([N+](=O)[O-])c1[O-])c1ccc(Br)c([O-])c1 ZINC000181311853 837937639 /nfs/dbraw/zinc/93/76/39/837937639.db2.gz ONXLSKYVDQSRIA-UHFFFAOYSA-N -2 0 387.573 3.674 20 5 GHBDRL COc1cc(C(F)(F)F)ccc1-c1noc(-c2cc([N+](=O)[O-])c([O-])cc2[O-])n1 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