smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1 ZINC000000027783 343897579 /nfs/dbraw/zinc/89/75/79/343897579.db2.gz QOIWYTAGLVJORJ-UHFFFAOYSA-N 0 0 248.213 3.108 50 5 BGBARN O=[N+]([O-])c1cc(Br)ccc1C1CC1 ZINC000000032563 384337318 /nfs/dbraw/zinc/33/73/18/384337318.db2.gz USMHBCCEXSPEMM-UHFFFAOYSA-N 0 0 242.072 3.235 50 5 BGBARN O=[N+]([O-])c1ccc(Cl)c(N2CCCCC2)c1 ZINC000000036168 132312676 /nfs/dbraw/zinc/31/26/76/132312676.db2.gz WUDVVCDPFFCSMP-UHFFFAOYSA-N 0 0 240.690 3.239 50 5 BGBARN O=[N+]([O-])c1ccc(C(F)(Cl)Cl)cc1 ZINC000000039554 342671048 /nfs/dbraw/zinc/67/10/48/342671048.db2.gz QJJRRDOOZWUPGB-UHFFFAOYSA-N 0 0 224.018 3.152 50 5 BGBARN O=[N+]([O-])c1ccc(CSc2ccccn2)cc1 ZINC000000040558 344060410 /nfs/dbraw/zinc/06/04/10/344060410.db2.gz SAGZPBGIVZXYBE-UHFFFAOYSA-N 0 0 246.291 3.282 50 5 BGBARN O=[N+]([O-])c1ccccc1CSc1ccccn1 ZINC000000040559 344060498 /nfs/dbraw/zinc/06/04/98/344060498.db2.gz XBOCOFDYRKGRJP-UHFFFAOYSA-N 0 0 246.291 3.282 50 5 BGBARN COc1ccc2c3ccccc3c(=O)oc2c1C ZINC000000046578 175223684 /nfs/dbraw/zinc/22/36/84/175223684.db2.gz VNVPOJFTGUIDIG-UHFFFAOYSA-N 0 0 240.258 3.263 50 5 BGBARN O=[N+]([O-])c1cccc(NCc2ccccc2)c1 ZINC000000047900 344060679 /nfs/dbraw/zinc/06/06/79/344060679.db2.gz OVZNWAWUJPSLHM-UHFFFAOYSA-N 0 0 228.251 3.207 50 5 BGBARN O=[N+]([O-])C=C(c1ccccc1)c1ccccc1 ZINC000000050258 342671232 /nfs/dbraw/zinc/67/12/32/342671232.db2.gz OYDWWBGGMKUUNB-UHFFFAOYSA-N 0 0 225.247 3.353 50 5 BGBARN O=[N+]([O-])c1cc(Cl)c(Cl)cc1F ZINC000000056754 344097512 /nfs/dbraw/zinc/09/75/12/344097512.db2.gz FXOCDIKCKFOUDE-UHFFFAOYSA-N 0 0 209.991 3.041 50 5 BGBARN O=[N+]([O-])c1cccnc1SCc1ccccc1 ZINC000000056975 344097556 /nfs/dbraw/zinc/09/75/56/344097556.db2.gz CRGAGHBQCBIQPJ-UHFFFAOYSA-N 0 0 246.291 3.282 50 5 BGBARN Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000000057126 344097722 /nfs/dbraw/zinc/09/77/22/344097722.db2.gz ZBPKGHOGUVVDLF-UHFFFAOYSA-N 0 0 246.291 3.328 50 5 BGBARN O=[N+]([O-])c1ccc(Cl)c(C(F)(F)F)c1 ZINC000000057134 344097586 /nfs/dbraw/zinc/09/75/86/344097586.db2.gz HQROXDLWVGFPDE-UHFFFAOYSA-N 0 0 225.553 3.267 50 5 BGBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl ZINC000000057135 344097608 /nfs/dbraw/zinc/09/76/08/344097608.db2.gz TZGFQIXRVUHDLE-UHFFFAOYSA-N 0 0 225.553 3.267 50 5 BGBARN O=[N+]([O-])c1ccc(Cl)cc1C(F)(F)F ZINC000000057136 344097548 /nfs/dbraw/zinc/09/75/48/344097548.db2.gz CFPIGEXZPWTNOR-UHFFFAOYSA-N 0 0 225.553 3.267 50 5 BGBARN O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2 ZINC000000063322 344128674 /nfs/dbraw/zinc/12/86/74/344128674.db2.gz XFOHWECQTFIEIX-UHFFFAOYSA-N 0 0 211.220 3.166 50 5 in-vitro BGBARN Cc1c(C)c([N+](=O)[O-])ccc1-c1ccc(C=O)o1 ZINC000000067564 344128520 /nfs/dbraw/zinc/12/85/20/344128520.db2.gz BZFQXRWKSKGWCB-UHFFFAOYSA-N 0 0 245.234 3.284 50 5 BGBARN O=C(Oc1ccccc1[N+](=O)[O-])C1CCCCC1 ZINC000000070841 344202604 /nfs/dbraw/zinc/20/26/04/344202604.db2.gz JHTMKRHSWHPMNK-UHFFFAOYSA-N 0 0 249.266 3.081 50 5 BGBARN O=[N+]([O-])c1cccc(N2Cc3ccccc3C2)c1 ZINC000000075334 182946738 /nfs/dbraw/zinc/94/67/38/182946738.db2.gz KGTVGOAEWDYWLH-UHFFFAOYSA-N 0 0 240.262 3.115 50 5 BGBARN O=[N+]([O-])c1ccc2c(c1)C=C1CCCC=C1O2 ZINC000000076868 344202904 /nfs/dbraw/zinc/20/29/04/344202904.db2.gz IDMVWQFHJLQWAL-UHFFFAOYSA-N 0 0 229.235 3.438 50 5 BGBARN O=[N+]([O-])c1ccc(Sc2ccccc2)nc1 ZINC000000078392 188272719 /nfs/dbraw/zinc/27/27/19/188272719.db2.gz DZMDLSOFHNYXMM-UHFFFAOYSA-N 0 0 232.264 3.141 50 5 BGBARN Nc1ccccc1Sc1ccccc1[N+](=O)[O-] ZINC000000079174 344201833 /nfs/dbraw/zinc/20/18/33/344201833.db2.gz QREMWHOIUTWWSC-UHFFFAOYSA-N 0 0 246.291 3.328 50 5 BGBARN Nc1cc(Sc2ccccc2)cc([N+](=O)[O-])c1 ZINC000000080342 188272746 /nfs/dbraw/zinc/27/27/46/188272746.db2.gz JYUWIOFDMMGBQI-UHFFFAOYSA-N 0 0 246.291 3.328 50 5 BGBARN Cc1ccc(C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000000080906 187754855 /nfs/dbraw/zinc/75/48/55/187754855.db2.gz KAZUHIBFCUTDRV-UHFFFAOYSA-N 0 0 241.246 3.134 50 5 BGBARN Cn1c2ccccc2c2nc3ccccc3nc21 ZINC000000083137 342673433 /nfs/dbraw/zinc/67/34/33/342673433.db2.gz KFWQNOOZKPPNNW-UHFFFAOYSA-N 0 0 233.274 3.275 50 5 BGBARN Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-] ZINC000000083383 178212342 /nfs/dbraw/zinc/21/23/42/178212342.db2.gz PBAXHOUGHZKSRP-UHFFFAOYSA-N 0 0 243.262 3.482 50 5 BGBARN O=[N+]([O-])c1ccc2c(c1)OC1(CCCCC1)O2 ZINC000000086942 182941648 /nfs/dbraw/zinc/94/16/48/182941648.db2.gz DGGQZKWSSUCGHQ-UHFFFAOYSA-N 0 0 235.239 3.026 50 5 BGBARN O=[N+]([O-])c1ccc(OCc2ccccc2)cc1 ZINC000000091993 344327784 /nfs/dbraw/zinc/32/77/84/344327784.db2.gz YOVUXLHIVNBVKO-UHFFFAOYSA-N 0 0 229.235 3.174 50 5 BGBARN Cc1ccc(Sc2ccc([N+](=O)[O-])cn2)cc1 ZINC000000092520 178830666 /nfs/dbraw/zinc/83/06/66/178830666.db2.gz BEYXHJRPRSVFMI-UHFFFAOYSA-N 0 0 246.291 3.449 50 5 BGBARN Cc1cccc(Oc2ccc([N+](=O)[O-])cn2)c1C ZINC000000092595 188272634 /nfs/dbraw/zinc/27/26/34/188272634.db2.gz WGHRCEODKMATSG-UHFFFAOYSA-N 0 0 244.250 3.399 50 5 BGBARN O=[N+]([O-])c1ccc([C@@H]2Nc3ccccc3O2)s1 ZINC000000094371 187407425 /nfs/dbraw/zinc/40/74/25/187407425.db2.gz AUNNRICJCRNCCH-LLVKDONJSA-N 0 0 248.263 3.159 50 5 BGBARN O=[N+]([O-])c1ccc([C@H]2Nc3ccccc3O2)s1 ZINC000000094375 188272379 /nfs/dbraw/zinc/27/23/79/188272379.db2.gz AUNNRICJCRNCCH-NSHDSACASA-N 0 0 248.263 3.159 50 5 BGBARN O=[N+]([O-])c1csc(C2Nc3ccccc3N2)c1 ZINC000000094379 182961134 /nfs/dbraw/zinc/96/11/34/182961134.db2.gz IYYZJEZTHANPFQ-UHFFFAOYSA-N 0 0 247.279 3.193 50 5 BGBARN O=[N+]([O-])c1cccnc1Sc1cccs1 ZINC000000096554 342674210 /nfs/dbraw/zinc/67/42/10/342674210.db2.gz VPNKLADRVPHAPB-UHFFFAOYSA-N 0 0 238.293 3.203 50 5 BGBARN C/C(=C/c1cccc2ccccc12)[N+](=O)[O-] ZINC000000097913 188334150 /nfs/dbraw/zinc/33/41/50/188334150.db2.gz MMXWPLHUAYHYNT-KTKRTIGZSA-N 0 0 213.236 3.477 50 5 BGBARN C/C(=C/c1cc2ccccc2o1)[N+](=O)[O-] ZINC000000102554 191108321 /nfs/dbraw/zinc/10/83/21/191108321.db2.gz PFYDARLUPBTVBB-VURMDHGXSA-N 0 0 203.197 3.070 50 5 BGBARN CC(C)(C)c1ccc(/C=C/[N+](=O)[O-])cc1 ZINC000000103590 188272589 /nfs/dbraw/zinc/27/25/89/188272589.db2.gz IJWOILQYJXJHTF-CMDGGOBGSA-N 0 0 205.257 3.232 50 5 BGBARN Cc1ccc([C@H]2CC=CC[C@H]2[N+](=O)[O-])cc1 ZINC000000111515 342675020 /nfs/dbraw/zinc/67/50/20/342675020.db2.gz VKSJENMJVUPEPF-CHWSQXEVSA-N 0 0 217.268 3.074 50 5 BGBARN Cc1ccc([C@@H]2CC=CC[C@H]2[N+](=O)[O-])cc1 ZINC000000111518 385222168 /nfs/dbraw/zinc/22/21/68/385222168.db2.gz VKSJENMJVUPEPF-QWHCGFSZSA-N 0 0 217.268 3.074 50 5 BGBARN Cc1ccc([C@H]2CC=CC[C@@H]2[N+](=O)[O-])cc1 ZINC000000111522 344545237 /nfs/dbraw/zinc/54/52/37/344545237.db2.gz VKSJENMJVUPEPF-OLZOCXBDSA-N 0 0 217.268 3.074 50 5 BGBARN Cc1ccc([C@@H]2CC=CC[C@@H]2[N+](=O)[O-])cc1 ZINC000000111525 178869915 /nfs/dbraw/zinc/86/99/15/178869915.db2.gz VKSJENMJVUPEPF-STQMWFEESA-N 0 0 217.268 3.074 50 5 BGBARN COc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000000111676 175173425 /nfs/dbraw/zinc/17/34/25/175173425.db2.gz NBCQLWNLTLMGCB-UHFFFAOYSA-N 0 0 245.234 3.396 50 5 BGBARN Cc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000000113789 179864335 /nfs/dbraw/zinc/86/43/35/179864335.db2.gz NNJAZKNRYIMHJV-UHFFFAOYSA-N 0 0 220.253 3.027 50 5 BGBARN Cc1ccc2ccc3ccc(C)nc3c2n1 ZINC000000119332 359987381 /nfs/dbraw/zinc/98/73/81/359987381.db2.gz IYRGXJIJGHOCFS-UHFFFAOYSA-N 0 0 208.264 3.400 50 5 in-vitro BGBARN Clc1cc2cccnc2c2ncccc12 ZINC000000120457 180576641 /nfs/dbraw/zinc/57/66/41/180576641.db2.gz XDUUQOQFSWSZSM-UHFFFAOYSA-N 0 0 214.655 3.436 50 5 BGBARN Cc1ccnc2c1ccc1c(C)ccnc12 ZINC000000120461 383829818 /nfs/dbraw/zinc/82/98/18/383829818.db2.gz JIVLDFFWTQYGSR-UHFFFAOYSA-N 0 0 208.264 3.400 50 5 in-vivo BGBARN Cc1c(C)c2cccnc2c2ncccc12 ZINC000000120464 342675338 /nfs/dbraw/zinc/67/53/38/342675338.db2.gz BRPQDJPJBCQFSR-UHFFFAOYSA-N 0 0 208.264 3.400 50 5 BGBARN CCc1cc2c(cc1O)oc(=O)c1ccccc21 ZINC000000121045 342675418 /nfs/dbraw/zinc/67/54/18/342675418.db2.gz LPSOMCWYWZGPLN-UHFFFAOYSA-N 0 0 240.258 3.214 50 5 BGBARN Cc1c(Cl)ccc([N+](=O)[O-])c1Cl ZINC000000122186 342675390 /nfs/dbraw/zinc/67/53/90/342675390.db2.gz WBNZUUIFTPNYRN-UHFFFAOYSA-N 0 0 206.028 3.210 50 5 BGBARN Cc1n[nH]c(C)c1Sc1ccc([N+](=O)[O-])cc1 ZINC000000127658 179831361 /nfs/dbraw/zinc/83/13/61/179831361.db2.gz KLJQUYGMHVZGNP-UHFFFAOYSA-N 0 0 249.295 3.086 50 5 BGBARN Cc1cccc(Oc2ncccc2[N+](=O)[O-])c1C ZINC000000132686 179176249 /nfs/dbraw/zinc/17/62/49/179176249.db2.gz RNOWNESUZZSGDB-UHFFFAOYSA-N 0 0 244.250 3.399 50 5 BGBARN Cc1c(OCc2ccccc2)cccc1[N+](=O)[O-] ZINC000000132954 344558936 /nfs/dbraw/zinc/55/89/36/344558936.db2.gz PBSZHNXXFIYDBU-UHFFFAOYSA-N 0 0 243.262 3.482 50 5 BGBARN Cc1ccc(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000000132962 385246960 /nfs/dbraw/zinc/24/69/60/385246960.db2.gz DGMVXGHRFDVQHC-UHFFFAOYSA-N 0 0 243.262 3.482 50 5 in-vitro BGBARN CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000000138585 344559059 /nfs/dbraw/zinc/55/90/59/344559059.db2.gz OEOKNZHWNVTEMR-UHFFFAOYSA-N 0 0 237.202 3.336 50 5 BGBARN Cc1c(N)cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C ZINC000000152586 177611283 /nfs/dbraw/zinc/61/12/83/177611283.db2.gz GNEPLYVYORHREW-UHFFFAOYSA-N 0 0 248.326 3.444 50 5 BGBARN O=[N+]([O-])c1cc(F)c(Cl)cc1-n1cccc1 ZINC000000152700 182922870 /nfs/dbraw/zinc/92/28/70/182922870.db2.gz ZPIDZWRNBZXXAL-UHFFFAOYSA-N 0 0 240.621 3.178 50 5 BGBARN O=[N+]([O-])c1ccccc1OCc1ccccc1 ZINC000000156774 182952552 /nfs/dbraw/zinc/95/25/52/182952552.db2.gz ZYWSXGRMDPBISP-UHFFFAOYSA-N 0 0 229.235 3.174 50 5 in-vitro BGBARN CCOc1cc([N+](=O)[O-])c(OCC)cc1Cl ZINC000000158152 344569187 /nfs/dbraw/zinc/56/91/87/344569187.db2.gz HWLDAZMGMQYWGW-UHFFFAOYSA-N 0 0 245.662 3.046 50 5 BGBARN O=[N+]([O-])c1ccccc1Oc1ccccc1 ZINC000000159534 344569101 /nfs/dbraw/zinc/56/91/01/344569101.db2.gz VNHGETRQQSYUGZ-UHFFFAOYSA-N 0 0 215.208 3.387 50 5 BGBARN O=[N+]([O-])c1cccc(C(Cl)(Cl)Cl)c1 ZINC000000159719 344568850 /nfs/dbraw/zinc/56/88/50/344568850.db2.gz UGOQNHNJYMIBTI-UHFFFAOYSA-N 0 0 240.473 3.422 50 5 BGBARN Cc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000000161412 344578851 /nfs/dbraw/zinc/57/88/51/344578851.db2.gz RUVCGWLHTVGNGI-UHFFFAOYSA-N 0 0 206.028 3.210 50 5 BGBARN O=[N+]([O-])c1cc(Cl)ccc1Br ZINC000000163517 344579063 /nfs/dbraw/zinc/57/90/63/344579063.db2.gz UKTIMFAJRPSNGR-UHFFFAOYSA-N 0 0 236.452 3.011 50 5 BGBARN O=[N+]([O-])/C(=C\c1ccccc1)c1ccccc1 ZINC000000164481 356357003 /nfs/dbraw/zinc/35/70/03/356357003.db2.gz QIFBVYLHLLTNLI-KAMYIIQDSA-N 0 0 225.247 3.461 50 5 BGBARN CC(=O)c1ccc(SC(C)C)c([N+](=O)[O-])c1 ZINC000000164863 188333192 /nfs/dbraw/zinc/33/31/92/188333192.db2.gz HJVLMMSDLXDLCF-UHFFFAOYSA-N 0 0 239.296 3.298 50 5 BGBARN Cc1ccc(Sc2ncccc2[N+](=O)[O-])cc1 ZINC000000166658 383828441 /nfs/dbraw/zinc/82/84/41/383828441.db2.gz FNKORSCJIMKGHT-UHFFFAOYSA-N 0 0 246.291 3.449 50 5 BGBARN O=[N+]([O-])c1cccnc1Sc1ccccc1 ZINC000000166660 344578673 /nfs/dbraw/zinc/57/86/73/344578673.db2.gz QBKSNGRLYLQJSE-UHFFFAOYSA-N 0 0 232.264 3.141 50 5 BGBARN COc1ccccc1Oc1ccccc1[N+](=O)[O-] ZINC000000166758 175342855 /nfs/dbraw/zinc/34/28/55/175342855.db2.gz DFUIXWANLWLQIQ-UHFFFAOYSA-N 0 0 245.234 3.396 50 5 BGBARN O=[N+]([O-])c1cccc2c1ccc1cccn12 ZINC000000168182 344578570 /nfs/dbraw/zinc/57/85/70/344578570.db2.gz BWDDZHBBEMLCOZ-UHFFFAOYSA-N 0 0 212.208 3.001 50 5 BGBARN Cc1nc2ccccc2c2nc3ccccc3n21 ZINC000000172854 180100822 /nfs/dbraw/zinc/10/08/22/180100822.db2.gz NQIDXSKSTZTFTA-UHFFFAOYSA-N 0 0 233.274 3.344 50 5 BGBARN COc1cc2ccccc2c(=O)c2ccsc21 ZINC000000173536 175027766 /nfs/dbraw/zinc/02/77/66/175027766.db2.gz ZSGIVIUNURDDJL-UHFFFAOYSA-N 0 0 242.299 3.423 50 5 BGBARN O=[N+]([O-])c1cccc2cc(F)c(F)cc21 ZINC000000184708 344601375 /nfs/dbraw/zinc/60/13/75/344601375.db2.gz XCLVDBHLRWZPOO-UHFFFAOYSA-N 0 0 209.151 3.026 50 5 BGBARN O=C(Cc1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000000185362 182046653 /nfs/dbraw/zinc/04/66/53/182046653.db2.gz FUWAHGXIDHERGQ-UHFFFAOYSA-N 0 0 241.246 3.020 50 5 BGBARN O=[N+]([O-])C[C@@H](Nc1ccccc1)c1ccccc1 ZINC000000187263 344610684 /nfs/dbraw/zinc/61/06/84/344610684.db2.gz DXNPTDAKAGNRMX-CQSZACIVSA-N 0 0 242.278 3.117 50 5 BGBARN O=[N+]([O-])C[C@H](Nc1ccccc1)c1ccccc1 ZINC000000187266 344610764 /nfs/dbraw/zinc/61/07/64/344610764.db2.gz DXNPTDAKAGNRMX-AWEZNQCLSA-N 0 0 242.278 3.117 50 5 BGBARN O=[N+]([O-])c1ccccc1-c1nc2ccccc2[nH]1 ZINC000000188622 344601444 /nfs/dbraw/zinc/60/14/44/344601444.db2.gz QJPPXVVTXDVWAF-UHFFFAOYSA-N 0 0 239.234 3.138 50 5 BGBARN CC(=O)c1cc2c(ccc3ccccc32)oc1=O ZINC000000194080 166449283 /nfs/dbraw/zinc/44/92/83/166449283.db2.gz UAMPJVJAALGMNG-UHFFFAOYSA-N 0 0 238.242 3.149 50 5 BGBARN O=[N+]([O-])c1cccc2c3cccnc3ccc21 ZINC000000225063 342680649 /nfs/dbraw/zinc/68/06/49/342680649.db2.gz VAXVWLQKOFVEEX-UHFFFAOYSA-N 0 0 224.219 3.296 50 5 BGBARN O=[N+]([O-])c1ccc(/C=C/c2ccc(O)cc2)cc1 ZINC000000225426 344645579 /nfs/dbraw/zinc/64/55/79/344645579.db2.gz OETQWIHJPIESQB-OWOJBTEDSA-N 0 0 241.246 3.471 50 5 BGBARN O=Cc1ccccc1Oc1ccccc1[N+](=O)[O-] ZINC000000225828 383931019 /nfs/dbraw/zinc/93/10/19/383931019.db2.gz GJXQFZNGTPPSPV-UHFFFAOYSA-N 0 0 243.218 3.200 50 5 BGBARN O=[N+]([O-])c1ccc2oc(-c3ccccc3)nc2c1 ZINC000000225940 344646461 /nfs/dbraw/zinc/64/64/61/344646461.db2.gz PBRISAFILDFQFS-UHFFFAOYSA-N 0 0 240.218 3.403 50 5 BGBARN O=[N+]([O-])c1cccc(-c2nc3ccccc3[nH]2)c1 ZINC000000226013 344645543 /nfs/dbraw/zinc/64/55/43/344645543.db2.gz GPFINXAYWOKPKM-UHFFFAOYSA-N 0 0 239.234 3.138 50 5 BGBARN Cc1nc2cc(Cl)c([N+](=O)[O-])cc2s1 ZINC000000226162 180079884 /nfs/dbraw/zinc/07/98/84/180079884.db2.gz HCIFTTCECGSAPA-UHFFFAOYSA-N 0 0 228.660 3.166 50 5 BGBARN Clc1ccc2ccc3cccnc3c2n1 ZINC000000231965 180588523 /nfs/dbraw/zinc/58/85/23/180588523.db2.gz JHRMQHFRVPVGHL-UHFFFAOYSA-N 0 0 214.655 3.436 50 5 BGBARN O=[N+]([O-])c1ccc2[nH]nc(-c3ccccc3)c2c1 ZINC000000233177 344651022 /nfs/dbraw/zinc/65/10/22/344651022.db2.gz XTLYDYMVKAGVIN-UHFFFAOYSA-N 0 0 239.234 3.138 50 5 BGBARN O=[N+]([O-])c1ccc2onc(-c3ccccc3)c2c1 ZINC000000235525 344651199 /nfs/dbraw/zinc/65/11/99/344651199.db2.gz UKYZYTJFGWFGHL-UHFFFAOYSA-N 0 0 240.218 3.403 50 5 BGBARN Cc1cc(Cl)nc2ccc([N+](=O)[O-])cc12 ZINC000000235909 178073022 /nfs/dbraw/zinc/07/30/22/178073022.db2.gz PTZXWOQFSDHSDM-UHFFFAOYSA-N 0 0 222.631 3.105 50 5 BGBARN Cn1c2nc3ccccc3c-2nc2ccccc21 ZINC000000241054 344656304 /nfs/dbraw/zinc/65/63/04/344656304.db2.gz BGEAGKAYRCGUJL-UHFFFAOYSA-N 0 0 233.274 3.226 50 5 BGBARN Nc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000243778 344656953 /nfs/dbraw/zinc/65/69/53/344656953.db2.gz CHIJEKAVDZLCJA-OWOJBTEDSA-N 0 0 240.262 3.347 50 5 BGBARN CCNc1ccc(C(F)(F)F)c([N+](=O)[O-])c1 ZINC000000247553 170173917 /nfs/dbraw/zinc/17/39/17/170173917.db2.gz ZJHSGUPWDBURQJ-UHFFFAOYSA-N 0 0 234.177 3.045 50 5 BGBARN Cc1c(C)n2c3c1cc([N+](=O)[O-])cc3CCC2 ZINC000000249616 344660201 /nfs/dbraw/zinc/66/02/01/344660201.db2.gz NCJQZHIMDPIVGX-UHFFFAOYSA-N 0 0 230.267 3.113 50 5 BGBARN O=[N+]([O-])c1cccc(NCc2cccs2)c1 ZINC000000251193 344660520 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ZINC000000577280 385713429 /nfs/dbraw/zinc/71/34/29/385713429.db2.gz HYZQEOIWEHKWRG-UHFFFAOYSA-N 0 0 234.280 3.335 50 5 BGBARN c1ccc2c(c1)nc1c3ccccc3ncn21 ZINC000000580079 384770422 /nfs/dbraw/zinc/77/04/22/384770422.db2.gz IGVLQHFYFPHALQ-UHFFFAOYSA-N 0 0 219.247 3.036 50 5 BGBARN CCSc1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1 ZINC000000620631 349297318 /nfs/dbraw/zinc/29/73/18/349297318.db2.gz ACSQTTDVIRVUNR-UHFFFAOYSA-N 0 0 249.295 3.097 50 5 BGBARN Cc1cc(=O)oc2c1ccc1ccccc12 ZINC000000620698 346421319 /nfs/dbraw/zinc/42/13/19/346421319.db2.gz UPMCEGGVPZVZHL-UHFFFAOYSA-N 0 0 210.232 3.255 50 5 BGBARN O=[N+]([O-])c1ccc(C=C(Cl)Cl)s1 ZINC000000803889 182929208 /nfs/dbraw/zinc/92/92/08/182929208.db2.gz ARKDPJUUWFTXNH-UHFFFAOYSA-N 0 0 224.068 3.432 50 5 BGBARN Cc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)o1 ZINC000000807828 178337341 /nfs/dbraw/zinc/33/73/41/178337341.db2.gz JSCVVMSVSAVEJN-UHFFFAOYSA-N 0 0 243.222 3.040 50 5 BGBARN O=[N+]([O-])c1ccc(CNc2ccccc2)cc1 ZINC000000873863 350761499 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BGBARN Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-] ZINC000001593153 178061010 /nfs/dbraw/zinc/06/10/10/178061010.db2.gz AOTWCYSQDSKAQT-UHFFFAOYSA-N 0 0 206.028 3.210 50 5 BGBARN Cc1cc(C(=O)c2ccccc2)ccc1[N+](=O)[O-] ZINC000001598818 387039104 /nfs/dbraw/zinc/03/91/04/387039104.db2.gz MTNUOHVOHSKCBX-UHFFFAOYSA-N 0 0 241.246 3.134 50 5 BGBARN O=C(OC1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000001599561 356984006 /nfs/dbraw/zinc/98/40/06/356984006.db2.gz SXERGDOODBLTMY-UHFFFAOYSA-N 0 0 249.266 3.084 50 5 BGBARN CCCSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000001607075 169341114 /nfs/dbraw/zinc/34/11/14/169341114.db2.gz BBDYPXZKJKKPFO-UHFFFAOYSA-N 0 0 242.256 3.005 50 5 BGBARN Cc1cc2ccccc2c([N+](=O)[O-])c1C ZINC000001621383 178297154 /nfs/dbraw/zinc/29/71/54/178297154.db2.gz HAJFJHPDGUZFGH-UHFFFAOYSA-N 0 0 201.225 3.365 50 5 BGBARN O=[N+]([O-])c1ccc(Cc2ccccc2)cc1 ZINC000001627275 357024433 /nfs/dbraw/zinc/02/44/33/357024433.db2.gz IDSGFSCSMXRJON-UHFFFAOYSA-N 0 0 213.236 3.186 50 5 BGBARN O=c1ccc2ccccc2c2ccccc21 ZINC000001630474 183001264 /nfs/dbraw/zinc/00/12/64/183001264.db2.gz WJFOWHGZSALYEC-UHFFFAOYSA-N 0 0 206.244 3.353 50 5 BGBARN CCCCCOc1ccccc1[N+](=O)[O-] ZINC000001646576 357046446 /nfs/dbraw/zinc/04/64/46/357046446.db2.gz YRVCISCRAMHCFP-UHFFFAOYSA-N 0 0 209.245 3.164 50 5 BGBARN O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001648209 357046507 /nfs/dbraw/zinc/04/65/07/357046507.db2.gz BDLNCFCZHNKBGI-UHFFFAOYSA-N 0 0 244.206 3.170 50 5 BGBARN O=Cc1ccc(-c2cccc([N+](=O)[O-])c2)s1 ZINC000001650864 387273905 /nfs/dbraw/zinc/27/39/05/387273905.db2.gz FWBJYBHOUJJDEN-UHFFFAOYSA-N 0 0 233.248 3.136 50 5 BGBARN O=[N+]([O-])/C(=C\c1ccco1)c1ccccc1 ZINC000001666152 357084559 /nfs/dbraw/zinc/08/45/59/357084559.db2.gz LFSYGMWMKSOMBT-XFXZXTDPSA-N 0 0 215.208 3.054 50 5 BGBARN O=C(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000001666483 182038593 /nfs/dbraw/zinc/03/85/93/182038593.db2.gz KIHOOGDHEALLCJ-UHFFFAOYSA-N 0 0 241.246 3.020 50 5 BGBARN O=[N+]([O-])c1cccc(Oc2ccccc2)c1 ZINC000001667490 182946745 /nfs/dbraw/zinc/94/67/45/182946745.db2.gz MEYCCIQOLYYNLD-UHFFFAOYSA-N 0 0 215.208 3.387 50 5 BGBARN O=[N+]([O-])c1ccc2c(c1)Cc1c-2cccc1F ZINC000001673261 357100746 /nfs/dbraw/zinc/10/07/46/357100746.db2.gz CYDFXQLYRMDTJA-UHFFFAOYSA-N 0 0 229.210 3.305 50 5 BGBARN CC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001675837 166451578 /nfs/dbraw/zinc/45/15/78/166451578.db2.gz CVSGKJVJFSEPSO-UHFFFAOYSA-N 0 0 241.246 3.464 50 5 BGBARN O=[N+]([O-])c1ccc(-c2cccc([N+](=O)[O-])c2)cc1 ZINC000001675941 357105494 /nfs/dbraw/zinc/10/54/94/357105494.db2.gz LTPDHLOPQDBSOL-UHFFFAOYSA-N 0 0 244.206 3.170 50 5 BGBARN O=[N+]([O-])c1ccc(Oc2ccccc2)cc1 ZINC000001686935 357132016 /nfs/dbraw/zinc/13/20/16/357132016.db2.gz JDTMUJBWSGNMGR-UHFFFAOYSA-N 0 0 215.208 3.387 50 5 BGBARN O=[N+]([O-])c1cccc2cccc(Cl)c21 ZINC000001690117 357133950 /nfs/dbraw/zinc/13/39/50/357133950.db2.gz QOHQXCPALCHOID-UHFFFAOYSA-N 0 0 207.616 3.401 50 5 BGBARN Cc1cc(Cl)c([N+](=O)[O-])cc1Cl ZINC000001698452 178060460 /nfs/dbraw/zinc/06/04/60/178060460.db2.gz PEQYJEJKUTUIFJ-UHFFFAOYSA-N 0 0 206.028 3.210 50 5 BGBARN Cc1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000001698453 178269592 /nfs/dbraw/zinc/26/95/92/178269592.db2.gz OTHIQMSDVAQZQM-UHFFFAOYSA-N 0 0 206.028 3.210 50 5 BGBARN O=[N+]([O-])c1ccc(-c2ccc(F)cc2)cc1 ZINC000001698871 346466219 /nfs/dbraw/zinc/46/62/19/346466219.db2.gz GMPGAPATPBXNSX-UHFFFAOYSA-N 0 0 217.199 3.401 50 5 BGBARN O=[N+]([O-])c1ccc(Cl)c(F)c1Cl ZINC000001706144 357165376 /nfs/dbraw/zinc/16/53/76/357165376.db2.gz JSEVUBOYVADSHX-UHFFFAOYSA-N 0 0 209.991 3.041 50 5 BGBARN O=[N+]([O-])c1cnc2ccc3ccccc3c2c1 ZINC000001713546 398022208 /nfs/dbraw/zinc/02/22/08/398022208.db2.gz BIAPPODRVJCOSO-UHFFFAOYSA-N 0 0 224.219 3.296 50 5 BGBARN Nc1ccc(/C=C/c2ccccc2)c([N+](=O)[O-])c1 ZINC000001714358 357172488 /nfs/dbraw/zinc/17/24/88/357172488.db2.gz LKEBMAHZARCAPS-VOTSOKGWSA-N 0 0 240.262 3.347 50 5 BGBARN ON=c1c2ccccc2ccc2ccccc21 ZINC000001730903 183172696 /nfs/dbraw/zinc/17/26/96/183172696.db2.gz LRBLEEPNJOPXOB-UHFFFAOYSA-N 0 0 221.259 3.283 50 5 BGBARN O=[N+]([O-])c1ccc(Cl)c2ccccc21 ZINC000001756750 358428519 /nfs/dbraw/zinc/42/85/19/358428519.db2.gz QLIOCENRPBJEPI-UHFFFAOYSA-N 0 0 207.616 3.401 50 5 BGBARN O=c1c2ccccc2ccc2ccccc21 ZINC000001760831 342712355 /nfs/dbraw/zinc/71/23/55/342712355.db2.gz SNVTZAIYUGUKNI-UHFFFAOYSA-N 0 0 206.244 3.353 50 5 in-vitro BGBARN OCc1c2ccccc2cc2ccccc21 ZINC000001763653 183160904 /nfs/dbraw/zinc/16/09/04/183160904.db2.gz JCJNNHDZTLRSGN-UHFFFAOYSA-N 0 0 208.260 3.485 50 5 BGBARN O=[N+]([O-])c1cc(Cl)cc(C(F)(F)F)c1 ZINC000001843521 358961474 /nfs/dbraw/zinc/96/14/74/358961474.db2.gz ZQXCQTAELHSNAT-UHFFFAOYSA-N 0 0 225.553 3.267 50 5 BGBARN O=[N+]([O-])c1cccc(-c2cccc([N+](=O)[O-])c2)c1 ZINC000001845440 566438471 /nfs/dbraw/zinc/43/84/71/566438471.db2.gz CCHRVFZBKRIKIX-UHFFFAOYSA-N 0 0 244.206 3.170 50 5 BGBARN O=[N+]([O-])c1ccc2[nH]c3ccccc3c2c1 ZINC000001852213 358974135 /nfs/dbraw/zinc/97/41/35/358974135.db2.gz ZYNHZTIMNJKVLK-UHFFFAOYSA-N 0 0 212.208 3.229 50 5 in-vitro BGBARN O=[N+]([O-])c1ccc(C2SCCS2)cc1 ZINC000002006803 359677796 /nfs/dbraw/zinc/67/77/96/359677796.db2.gz BNKRXKGMJHJTHQ-UHFFFAOYSA-N 0 0 227.310 3.073 50 5 BGBARN O=[N+]([O-])c1ccc(Br)c(Cl)c1 ZINC000002011460 359721900 /nfs/dbraw/zinc/72/19/00/359721900.db2.gz YKSXEJZFIQAUHJ-UHFFFAOYSA-N 0 0 236.452 3.011 50 5 BGBARN O=[N+]([O-])c1cccc(C2SCCS2)c1 ZINC000002015295 359726926 /nfs/dbraw/zinc/72/69/26/359726926.db2.gz CUTHPEQFELNRMC-UHFFFAOYSA-N 0 0 227.310 3.073 50 5 BGBARN O=[N+]([O-])c1cccc2c3ccccc3[nH]c21 ZINC000002022154 527395509 /nfs/dbraw/zinc/39/55/09/527395509.db2.gz VYOKOQDVBBWPKO-UHFFFAOYSA-N 0 0 212.208 3.229 50 5 BGBARN OCc1ccc2ccc3ccccc3c2c1 ZINC000002023218 183167450 /nfs/dbraw/zinc/16/74/50/183167450.db2.gz ZZQZUVCQAOXDCD-UHFFFAOYSA-N 0 0 208.260 3.485 50 5 BGBARN CCCCOc1cc([N+](=O)[O-])ccc1C ZINC000002025009 168915644 /nfs/dbraw/zinc/91/56/44/168915644.db2.gz FWRCTOQWWOPOSS-UHFFFAOYSA-N 0 0 209.245 3.082 50 5 BGBARN CCCCCc1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000002026449 360292014 /nfs/dbraw/zinc/29/20/14/360292014.db2.gz QOKPIMFRKMMHDE-UHFFFAOYSA-N 0 0 233.271 3.204 50 5 BGBARN O=[N+]([O-])c1ccccc1Cc1ccccc1 ZINC000002033262 360414635 /nfs/dbraw/zinc/41/46/35/360414635.db2.gz UPKQTNZSDMAYNO-UHFFFAOYSA-N 0 0 213.236 3.186 50 5 BGBARN O=[N+]([O-])c1ccc(-c2ccccc2[N+](=O)[O-])cc1 ZINC000002034473 360414426 /nfs/dbraw/zinc/41/44/26/360414426.db2.gz IZNVUHOCXBQQHM-UHFFFAOYSA-N 0 0 244.206 3.170 50 5 BGBARN Cn1c2ccccc2c2cccc([N+](=O)[O-])c21 ZINC000002054118 360511226 /nfs/dbraw/zinc/51/12/26/360511226.db2.gz OPXTXOGCNNCVRV-UHFFFAOYSA-N 0 0 226.235 3.240 50 5 BGBARN CSC(C)(C)c1ccc([N+](=O)[O-])cc1 ZINC000002141671 385836355 /nfs/dbraw/zinc/83/63/55/385836355.db2.gz WTMRQRDRQTXCMD-UHFFFAOYSA-N 0 0 211.286 3.193 50 5 BGBARN Cc1cc(C)c([N+](=O)[O-])c(C)c1Br ZINC000002146827 177876777 /nfs/dbraw/zinc/87/67/77/177876777.db2.gz IUFDRRDWXUSFBG-UHFFFAOYSA-N 0 0 244.088 3.283 50 5 BGBARN OCc1cccc2ccc3ccccc3c21 ZINC000002162190 190973306 /nfs/dbraw/zinc/97/33/06/190973306.db2.gz UJSGLVQRVAPNIY-UHFFFAOYSA-N 0 0 208.260 3.485 50 5 BGBARN CC(C)SC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000002164788 167321977 /nfs/dbraw/zinc/32/19/77/167321977.db2.gz VJDHPRRDZOWJQC-UHFFFAOYSA-N 0 0 240.284 3.268 50 5 BGBARN O=[N+]([O-])c1cccc(OCc2ccccc2)c1 ZINC000002164821 363494414 /nfs/dbraw/zinc/49/44/14/363494414.db2.gz GEIJLPZQQHHUPS-UHFFFAOYSA-N 0 0 229.235 3.174 50 5 BGBARN O=[N+]([O-])c1cccc(C2Nc3ccccc3N2)c1 ZINC000002166112 363495577 /nfs/dbraw/zinc/49/55/77/363495577.db2.gz HSTJUFDTAMUZEJ-UHFFFAOYSA-N 0 0 241.250 3.131 50 5 BGBARN CCc1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000002166227 363495999 /nfs/dbraw/zinc/49/59/99/363495999.db2.gz MXQNFFXTXXKFEP-UHFFFAOYSA-N 0 0 220.055 3.464 50 5 BGBARN CCCCCOc1ccc([N+](=O)[O-])cc1 ZINC000002168726 363495660 /nfs/dbraw/zinc/49/56/60/363495660.db2.gz ITRUYYFRYGZFBF-UHFFFAOYSA-N 0 0 209.245 3.164 50 5 BGBARN CCC(C)(C)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000002169036 168305929 /nfs/dbraw/zinc/30/59/29/168305929.db2.gz BWKBNGJQUDJWBV-UHFFFAOYSA-N 0 0 223.272 3.291 50 5 BGBARN Cc1cc(Cl)c2cc([N+](=O)[O-])ccc2n1 ZINC000002171927 178062000 /nfs/dbraw/zinc/06/20/00/178062000.db2.gz JLGPAZQKQYSOTR-UHFFFAOYSA-N 0 0 222.631 3.105 50 5 BGBARN O=[N+]([O-])c1cc(Cl)c(F)c(Cl)c1F ZINC000002243307 398269977 /nfs/dbraw/zinc/26/99/77/398269977.db2.gz OWALCRQILZGQDH-UHFFFAOYSA-N 0 0 227.981 3.180 50 5 BGBARN Cn1c2ccccc2c2cc([N+](=O)[O-])ccc21 ZINC000002281183 534711269 /nfs/dbraw/zinc/71/12/69/534711269.db2.gz LUWUTJWWCMXMSA-UHFFFAOYSA-N 0 0 226.235 3.240 50 5 BGBARN O=[N+]([O-])c1cccc2c3ccccc3oc21 ZINC000002383240 182947545 /nfs/dbraw/zinc/94/75/45/182947545.db2.gz QRAVOJOOXRDMQF-UHFFFAOYSA-N 0 0 213.192 3.494 50 5 BGBARN O=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000002385724 182865368 /nfs/dbraw/zinc/86/53/68/182865368.db2.gz JTCFVBWDULLQMJ-UHFFFAOYSA-N 0 0 233.248 3.136 50 5 BGBARN O=C(Cc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000002392956 182044810 /nfs/dbraw/zinc/04/48/10/182044810.db2.gz HICPDCXXDMOUMD-UHFFFAOYSA-N 0 0 241.246 3.020 50 5 BGBARN O=C(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000002392958 182045484 /nfs/dbraw/zinc/04/54/84/182045484.db2.gz KWRIWTMLSQASGM-UHFFFAOYSA-N 0 0 241.246 3.020 50 5 BGBARN O=[N+]([O-])c1cc(Cl)c(F)c(Cl)c1 ZINC000002504546 182921358 /nfs/dbraw/zinc/92/13/58/182921358.db2.gz VMAATSFMXSMKPG-UHFFFAOYSA-N 0 0 209.991 3.041 50 5 BGBARN COc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002512541 175034276 /nfs/dbraw/zinc/03/42/76/175034276.db2.gz AUIINENVMPWGQF-UHFFFAOYSA-N 0 0 229.235 3.270 50 5 BGBARN CCCCc1nc2ccc([N+](=O)[O-])cc2o1 ZINC000002547878 169027820 /nfs/dbraw/zinc/02/78/20/169027820.db2.gz ZEVHKNJYRVOCBY-UHFFFAOYSA-N 0 0 220.228 3.079 50 5 BGBARN CCCCc1nc2cc([N+](=O)[O-])ccc2o1 ZINC000002547880 169028080 /nfs/dbraw/zinc/02/80/80/169028080.db2.gz QBDPKRMYTYRFBB-UHFFFAOYSA-N 0 0 220.228 3.079 50 5 BGBARN O=[N+]([O-])c1c(Cl)nc2ccccc2c1Cl ZINC000002551827 388847380 /nfs/dbraw/zinc/84/73/80/388847380.db2.gz RSFJVCHKGRUCIC-UHFFFAOYSA-N 0 0 243.049 3.450 50 5 BGBARN O=[N+]([O-])c1ccc(C(F)(F)F)c(Cl)c1 ZINC000002555648 527347137 /nfs/dbraw/zinc/34/71/37/527347137.db2.gz MOTWHSMEZCFDOD-UHFFFAOYSA-N 0 0 225.553 3.267 50 5 BGBARN COc1ccc(-c2ccccc2)cc1[N+](=O)[O-] ZINC000002556886 175035200 /nfs/dbraw/zinc/03/52/00/175035200.db2.gz HVYOIIIEAVPMCR-UHFFFAOYSA-N 0 0 229.235 3.270 50 5 BGBARN CN(C)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002556915 172547940 /nfs/dbraw/zinc/54/79/40/172547940.db2.gz PLGALHOPBAVGHQ-UHFFFAOYSA-N 0 0 242.278 3.328 50 5 BGBARN Cc1ccc(Oc2cc(N)cc([N+](=O)[O-])c2)cc1 ZINC000002558371 178820038 /nfs/dbraw/zinc/82/00/38/178820038.db2.gz KJBYENUMKKEWJZ-UHFFFAOYSA-N 0 0 244.250 3.278 50 5 BGBARN Cc1ccccc1Oc1cc(N)cc([N+](=O)[O-])c1 ZINC000002558378 179314482 /nfs/dbraw/zinc/31/44/82/179314482.db2.gz MTIHNAVMAXBIKG-UHFFFAOYSA-N 0 0 244.250 3.278 50 5 BGBARN CCCCOc1ccc(/C=C/[N+](=O)[O-])cc1 ZINC000002559393 342788027 /nfs/dbraw/zinc/78/80/27/342788027.db2.gz FYILCDGTZXDKGQ-CMDGGOBGSA-N 0 0 221.256 3.113 50 5 BGBARN O=[N+]([O-])c1ccccc1C1SCCCS1 ZINC000002559785 182949809 /nfs/dbraw/zinc/94/98/09/182949809.db2.gz RDJLLIFTXQSIQG-UHFFFAOYSA-N 0 0 241.337 3.464 50 5 BGBARN Cc1cccc(OCc2ccccc2)c1[N+](=O)[O-] ZINC000002564414 187926622 /nfs/dbraw/zinc/92/66/22/187926622.db2.gz ZUMJNYJMXBJJIC-UHFFFAOYSA-N 0 0 243.262 3.482 50 5 BGBARN O=[N+]([O-])c1c(Cl)cccc1C(F)(F)F ZINC000002564417 388344764 /nfs/dbraw/zinc/34/47/64/388344764.db2.gz ZECBOHAXBNGMSP-UHFFFAOYSA-N 0 0 225.553 3.267 50 5 BGBARN O=[N+]([O-])c1ccc(C(F)(F)F)cc1Cl ZINC000002564418 371584482 /nfs/dbraw/zinc/58/44/82/371584482.db2.gz CZWWSPDHNLAYRJ-UHFFFAOYSA-N 0 0 225.553 3.267 50 5 BGBARN Cc1cccc(C(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000002566462 179026833 /nfs/dbraw/zinc/02/68/33/179026833.db2.gz WVPBWWIRYOFSSG-UHFFFAOYSA-N 0 0 241.246 3.134 50 5 BGBARN O=[N+]([O-])c1cccc(-c2nc3ccccc3o2)c1 ZINC000002566574 346660953 /nfs/dbraw/zinc/66/09/53/346660953.db2.gz SNRUHHAZKSZEJS-UHFFFAOYSA-N 0 0 240.218 3.403 50 5 BGBARN O=[N+]([O-])c1cc(C(F)(F)F)cc(Cl)c1F ZINC000002568283 187246430 /nfs/dbraw/zinc/24/64/30/187246430.db2.gz JVOKKJHIEVEFEB-UHFFFAOYSA-N 0 0 243.543 3.406 50 5 BGBARN Cc1ccc2cc3ccc(C)nc3cc2n1 ZINC000002573145 178970366 /nfs/dbraw/zinc/97/03/66/178970366.db2.gz VYTYNSFRIMMHAC-UHFFFAOYSA-N 0 0 208.264 3.400 50 5 BGBARN O=[N+]([O-])c1ccc(Cl)c(Br)c1 ZINC000002575300 182932787 /nfs/dbraw/zinc/93/27/87/182932787.db2.gz CGTVUAQWGSZCFH-UHFFFAOYSA-N 0 0 236.452 3.011 50 5 BGBARN O=[N+]([O-])c1cc(F)c(Cl)cc1Cl ZINC000002577562 371596453 /nfs/dbraw/zinc/59/64/53/371596453.db2.gz CIZHSFBFELYEGN-UHFFFAOYSA-N 0 0 209.991 3.041 50 5 BGBARN Cc1cc2ncccc2c([N+](=O)[O-])c1Cl ZINC000002583529 178305634 /nfs/dbraw/zinc/30/56/34/178305634.db2.gz ZSJQUKKPQKEEPP-UHFFFAOYSA-N 0 0 222.631 3.105 50 5 in-vitro BGBARN CCCCC(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000002735166 371642926 /nfs/dbraw/zinc/64/29/26/371642926.db2.gz SLKCISLSHQVJIZ-UHFFFAOYSA-N 0 0 236.271 3.032 50 5 BGBARN Nc1ccc(Sc2ccccc2[N+](=O)[O-])cc1 ZINC000002894541 371697263 /nfs/dbraw/zinc/69/72/63/371697263.db2.gz BYVYWEWQOWXWQZ-UHFFFAOYSA-N 0 0 246.291 3.328 50 5 BGBARN O=[N+]([O-])c1ccc2nc(-c3ccccc3)oc2c1 ZINC000003015407 371838891 /nfs/dbraw/zinc/83/88/91/371838891.db2.gz AYJKXHHUESVOBM-UHFFFAOYSA-N 0 0 240.218 3.403 50 5 BGBARN O=[N+]([O-])c1ccc2c(c1)C=Nc1ccccc1O2 ZINC000003033154 371849124 /nfs/dbraw/zinc/84/91/24/371849124.db2.gz SYLIEQPXLCNFKC-UHFFFAOYSA-N 0 0 240.218 3.451 50 5 BGBARN O=[N+]([O-])c1ccc(CNc2ccc(F)cc2)cc1 ZINC000003080631 344431886 /nfs/dbraw/zinc/43/18/86/344431886.db2.gz RYRJCCFCAVXUBL-UHFFFAOYSA-N 0 0 246.241 3.346 50 5 BGBARN CCc1cc(C)c2cccc([N+](=O)[O-])c2n1 ZINC000003091436 363350294 /nfs/dbraw/zinc/35/02/94/363350294.db2.gz RHOGVMOYHYATHR-UHFFFAOYSA-N 0 0 216.240 3.014 50 5 BGBARN Cc1c(C)c(Br)cc([N+](=O)[O-])c1C ZINC000003122469 187246264 /nfs/dbraw/zinc/24/62/64/187246264.db2.gz AUZSJFQNDQMUFT-UHFFFAOYSA-N 0 0 244.088 3.283 50 5 BGBARN O=[N+]([O-])c1ccc2oc3ccccc3c2c1 ZINC000003299747 371947627 /nfs/dbraw/zinc/94/76/27/371947627.db2.gz YPFPLEUXZNAAEE-UHFFFAOYSA-N 0 0 213.192 3.494 50 5 BGBARN O=[N+]([O-])c1ccc2c(c1)oc1ccccc12 ZINC000003662477 342736329 /nfs/dbraw/zinc/73/63/29/342736329.db2.gz UVFAHDAUVZRVCC-UHFFFAOYSA-N 0 0 213.192 3.494 50 5 aggregator BGBARN COc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000003843449 386499992 /nfs/dbraw/zinc/49/99/92/386499992.db2.gz YKTYQEDBWQCKII-UHFFFAOYSA-N 0 0 244.250 3.347 50 5 BGBARN Cc1cc(/C=C/c2ccco2)c(N)cc1[N+](=O)[O-] ZINC000003844614 372076375 /nfs/dbraw/zinc/07/63/75/372076375.db2.gz DUOMEKQTJDBMLJ-SNAWJCMRSA-N 0 0 244.250 3.249 50 5 BGBARN Nc1cc([N+](=O)[O-])ccc1/C=C/c1ccccc1 ZINC000003844621 372075820 /nfs/dbraw/zinc/07/58/20/372075820.db2.gz GCHLVUFVBVRBJY-VOTSOKGWSA-N 0 0 240.262 3.347 50 5 BGBARN Cc1ccc2cc3nc(C)ccc3cc2n1 ZINC000003844768 342737819 /nfs/dbraw/zinc/73/78/19/342737819.db2.gz NUXCWTVFDCBDKV-UHFFFAOYSA-N 0 0 208.264 3.400 50 5 BGBARN Nc1c(C=O)ccc2cc3ccccc3cc12 ZINC000003844882 368883925 /nfs/dbraw/zinc/88/39/25/368883925.db2.gz OMNBBWGVTXDADZ-UHFFFAOYSA-N 0 0 221.259 3.388 50 5 BGBARN O=[N+]([O-])c1ccccc1/C=C/c1ccccn1 ZINC000003845008 372076474 /nfs/dbraw/zinc/07/64/74/372076474.db2.gz YADNATDOWRSAOC-CMDGGOBGSA-N 0 0 226.235 3.160 50 5 BGBARN Cc1ccc(Nc2ccc([N+](=O)[O-])cc2N)cc1 ZINC000003845366 372076401 /nfs/dbraw/zinc/07/64/01/372076401.db2.gz YBHGFNALXQJNRK-UHFFFAOYSA-N 0 0 243.266 3.229 50 5 BGBARN O=c1c2ccccc2sc2ccccc21 ZINC000003846791 342738156 /nfs/dbraw/zinc/73/81/56/342738156.db2.gz YRHRIQCWCFGUEQ-UHFFFAOYSA-N 0 0 212.273 3.415 50 5 BGBARN Cc1cc(C)c2c(c1)cc1ccccn1c2=O ZINC000003847871 177878248 /nfs/dbraw/zinc/87/82/48/177878248.db2.gz MOHMJLBJAAEGAZ-UHFFFAOYSA-N 0 0 223.275 3.070 50 5 BGBARN CC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)cc1 ZINC000003848636 397943237 /nfs/dbraw/zinc/94/32/37/397943237.db2.gz BRTDOUVNXYDWDL-UHFFFAOYSA-N 0 0 241.246 3.464 50 5 BGBARN CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl ZINC000003851310 167579250 /nfs/dbraw/zinc/57/92/50/167579250.db2.gz PDWNIAUZFMHCLK-UHFFFAOYSA-N 0 0 244.634 3.280 50 5 BGBARN CC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000003852645 386661647 /nfs/dbraw/zinc/66/16/47/386661647.db2.gz ROHQIQHHCVCZKW-UHFFFAOYSA-N 0 0 231.207 3.057 50 5 BGBARN O=[N+]([O-])c1ccc(Nc2ccccc2)cc1 ZINC000003860846 351351416 /nfs/dbraw/zinc/35/14/16/351351416.db2.gz XXYMSQQCBUKFHE-UHFFFAOYSA-N 0 0 214.224 3.338 50 5 in-vitro BGBARN O=[N+]([O-])c1ccccc1-c1ccccc1[N+](=O)[O-] ZINC000003860993 351351344 /nfs/dbraw/zinc/35/13/44/351351344.db2.gz QAFJHDNFUMKVIE-UHFFFAOYSA-N 0 0 244.206 3.170 50 5 in-vitro BGBARN O=[N+]([O-])c1ccccc1Nc1ccccc1 ZINC000003874032 372081720 /nfs/dbraw/zinc/08/17/20/372081720.db2.gz RUKISNQKOIKZGT-UHFFFAOYSA-N 0 0 214.224 3.338 50 5 in-vitro BGBARN O=[N+]([O-])c1cccc(Nc2ccccc2)c1 ZINC000003878704 182946663 /nfs/dbraw/zinc/94/66/63/182946663.db2.gz VNRHTFXMONFRSL-UHFFFAOYSA-N 0 0 214.224 3.338 50 5 BGBARN O=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)nc1 ZINC000003880515 351422745 /nfs/dbraw/zinc/42/27/45/351422745.db2.gz RZCLOVSIWHOQFI-UHFFFAOYSA-N 0 0 249.657 3.387 50 5 BGBARN O=[N+]([O-])c1cccc(/C=C/c2ccccn2)c1 ZINC000003880730 351422724 /nfs/dbraw/zinc/42/27/24/351422724.db2.gz NFTQPJVUAHNPTC-BQYQJAHWSA-N 0 0 226.235 3.160 50 5 BGBARN Cc1ccc2sc3ccc(N)cc3c(=O)c2c1 ZINC000003883238 342738876 /nfs/dbraw/zinc/73/88/76/342738876.db2.gz VVQULFWWOHEBQC-UHFFFAOYSA-N 0 0 241.315 3.305 50 5 BGBARN O=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003883622 397968659 /nfs/dbraw/zinc/96/86/59/397968659.db2.gz MGHIIGWDUVNPPV-UHFFFAOYSA-N 0 0 227.219 3.074 50 5 BGBARN O=[N+]([O-])c1ccc(-c2ccc(Cl)cc2)nc1 ZINC000003883858 487638339 /nfs/dbraw/zinc/63/83/39/487638339.db2.gz UFWYVSXOMGLUBM-UHFFFAOYSA-N 0 0 234.642 3.310 50 5 BGBARN O=[N+]([O-])c1cccnc1-c1ccc(Cl)cc1 ZINC000003883859 487637896 /nfs/dbraw/zinc/63/78/96/487637896.db2.gz MRPFMKABLOJZPV-UHFFFAOYSA-N 0 0 234.642 3.310 50 5 BGBARN Nc1cc([N+](=O)[O-])ccc1Nc1ccc(F)cc1 ZINC000003887436 351425303 /nfs/dbraw/zinc/42/53/03/351425303.db2.gz WGSQXGNIVCKFHX-UHFFFAOYSA-N 0 0 247.229 3.060 50 5 BGBARN O=[N+]([O-])c1ccc(Nc2ccc(F)cc2)cc1 ZINC000003899984 351465775 /nfs/dbraw/zinc/46/57/75/351465775.db2.gz WZAJDEVHFCARMK-UHFFFAOYSA-N 0 0 232.214 3.478 50 5 BGBARN O=c1[nH]c2ccccc2c2[nH]c3ccccc3c21 ZINC000003944854 182975108 /nfs/dbraw/zinc/97/51/08/182975108.db2.gz KHHVLPFHXHKOEJ-UHFFFAOYSA-N 0 0 234.258 3.163 50 5 BGBARN COc1c2ccccc2nc2ccccc21 ZINC000003944976 342739765 /nfs/dbraw/zinc/73/97/65/342739765.db2.gz ZHBWKWDAMIJZPW-UHFFFAOYSA-N 0 0 209.248 3.397 50 5 BGBARN Cc1cc(N2CCCCC2)c(F)cc1[N+](=O)[O-] ZINC000004004637 132316008 /nfs/dbraw/zinc/31/60/08/132316008.db2.gz DMKUAHZWYFICLN-UHFFFAOYSA-N 0 0 238.262 3.033 50 5 BGBARN O=[N+]([O-])c1cc(Cl)ccc1N1CCCCC1 ZINC000004004780 132316160 /nfs/dbraw/zinc/31/61/60/132316160.db2.gz YTFSYIPAIYQDPS-UHFFFAOYSA-N 0 0 240.690 3.239 50 5 BGBARN Cc1cc2sc3ccccc3c(=O)c2cc1O ZINC000004006740 178308853 /nfs/dbraw/zinc/30/88/53/178308853.db2.gz IPSXHZSTGGEFGR-UHFFFAOYSA-N 0 0 242.299 3.429 50 5 BGBARN CCNc1cc(Cl)c(Cl)cc1[N+](=O)[O-] ZINC000004015015 170172337 /nfs/dbraw/zinc/17/23/37/170172337.db2.gz IYHKPJYDDKJPLJ-UHFFFAOYSA-N 0 0 235.070 3.333 50 5 BGBARN Nc1cc2oc3ccccc3c2cc1[N+](=O)[O-] ZINC000004016572 372117871 /nfs/dbraw/zinc/11/78/71/372117871.db2.gz SUIWWTVSHIXPLI-UHFFFAOYSA-N 0 0 228.207 3.076 50 5 BGBARN CC(=O)c1ccc2c3c(ccc([N+](=O)[O-])c31)CC2 ZINC000004031814 166469475 /nfs/dbraw/zinc/46/94/75/166469475.db2.gz NILUBKLGLNBQQU-UHFFFAOYSA-N 0 0 241.246 3.049 50 5 BGBARN Cc1cc2c(ncn2C(C)C)c([N+](=O)[O-])c1C ZINC000004052383 178293271 /nfs/dbraw/zinc/29/32/71/178293271.db2.gz RKSYVSMEVYYIAW-UHFFFAOYSA-N 0 0 233.271 3.142 50 5 BGBARN O=[N+]([O-])c1ccc2c(c1)CNc1ccccc1O2 ZINC000004054639 372125597 /nfs/dbraw/zinc/12/55/97/372125597.db2.gz GJLQJZJURLIBTR-UHFFFAOYSA-N 0 0 242.234 3.313 50 5 BGBARN O=[N+]([O-])c1ccc(Cl)nc1Nc1ccccc1 ZINC000004054720 372125033 /nfs/dbraw/zinc/12/50/33/372125033.db2.gz XYEVAHUAWWCGGQ-UHFFFAOYSA-N 0 0 249.657 3.387 50 5 BGBARN O=[N+]([O-])c1ccccc1Nc1ccc(O)cc1 ZINC000004054876 182952561 /nfs/dbraw/zinc/95/25/61/182952561.db2.gz HSDSBIUUVWRHTM-UHFFFAOYSA-N 0 0 230.223 3.044 50 5 BGBARN CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000004058839 170173437 /nfs/dbraw/zinc/17/34/37/170173437.db2.gz XGYBRXYMSSZKPY-UHFFFAOYSA-N 0 0 234.177 3.045 50 5 BGBARN Cc1cccc2c3[nH]c4ccccc4c3c(=O)[nH]c12 ZINC000004086135 179225575 /nfs/dbraw/zinc/22/55/75/179225575.db2.gz VVNLUKDSMGSRTB-UHFFFAOYSA-N 0 0 248.285 3.471 50 5 BGBARN Cc1ccccc1Nc1ccc([N+](=O)[O-])cn1 ZINC000004091990 179308200 /nfs/dbraw/zinc/30/82/00/179308200.db2.gz DAAROKLZNHNIST-UHFFFAOYSA-N 0 0 229.239 3.042 50 5 BGBARN O=Cc1c2ccccc2nc2ccccc12 ZINC000004100749 182860202 /nfs/dbraw/zinc/86/02/02/182860202.db2.gz ISOCABSXIKQOOV-UHFFFAOYSA-N 0 0 207.232 3.201 50 5 in-vitro BGBARN O=[N+]([O-])c1ccc2oc3c(c2c1)CCCC3 ZINC000004114270 372144396 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3.113 50 5 BGBARN COc1ccc2[nH]c3nc4ccccc4nc3c2c1 ZINC000005687670 175201891 /nfs/dbraw/zinc/20/18/91/175201891.db2.gz OGCCHUWNEPZFHP-UHFFFAOYSA-N 0 0 249.273 3.273 50 5 BGBARN Fc1ccc2[nH]c3nc4ccccc4nc3c2c1 ZINC000005687943 342768393 /nfs/dbraw/zinc/76/83/93/342768393.db2.gz JQJMQJOJKQZONI-UHFFFAOYSA-N 0 0 237.237 3.403 50 5 BGBARN Clc1ccc2nc3ccccc3nc2c1 ZINC000005701004 342768568 /nfs/dbraw/zinc/76/85/68/342768568.db2.gz LYZDGXICDJEHAD-UHFFFAOYSA-N 0 0 214.655 3.436 50 5 BGBARN Fc1cccc2[nH]c3nc4ccccc4nc3c21 ZINC000005705119 346266765 /nfs/dbraw/zinc/26/67/65/346266765.db2.gz NZKJYMALCRKJCM-UHFFFAOYSA-N 0 0 237.237 3.403 50 5 BGBARN COc1cc(-c2ccccc2)ccc1[N+](=O)[O-] ZINC000005720270 346965805 /nfs/dbraw/zinc/96/58/05/346965805.db2.gz MMAGRHBUXJZMKM-UHFFFAOYSA-N 0 0 229.235 3.270 50 5 BGBARN Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1 ZINC000005765195 178273160 /nfs/dbraw/zinc/27/31/60/178273160.db2.gz ZPCZNIYGVQMCOV-UHFFFAOYSA-N 0 0 243.262 3.482 50 5 BGBARN O=C(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1 ZINC000005769720 182361467 /nfs/dbraw/zinc/36/14/67/182361467.db2.gz JXUSFTPOSKHESK-UHFFFAOYSA-N 0 0 248.282 3.114 50 5 BGBARN CCNc1c2ccccc2sc1[N+](=O)[O-] ZINC000005795412 350795672 /nfs/dbraw/zinc/79/56/72/350795672.db2.gz MGOGZBXBPCVDDQ-UHFFFAOYSA-N 0 0 222.269 3.241 50 5 BGBARN Cc1cccc(Nc2ccncc2[N+](=O)[O-])c1C ZINC000005798989 350806213 /nfs/dbraw/zinc/80/62/13/350806213.db2.gz NFOMZGHIOSLUBJ-UHFFFAOYSA-N 0 0 243.266 3.350 50 5 BGBARN O=[N+]([O-])c1cc(Cc2ccncc2)ccc1Cl ZINC000005898703 182921476 /nfs/dbraw/zinc/92/14/76/182921476.db2.gz XHXNNLKPICIXES-UHFFFAOYSA-N 0 0 248.669 3.234 50 5 BGBARN c1ccc2c(c1)[nH]c1c2ccc2nccnc12 ZINC000005904420 384137084 /nfs/dbraw/zinc/13/70/84/384137084.db2.gz NSZFLMNSYSRWSJ-UHFFFAOYSA-N 0 0 219.247 3.264 50 5 BGBARN C[C@@H](C(c1ccccc1)c1ccccc1)[N+](=O)[O-] ZINC000005919447 175632201 /nfs/dbraw/zinc/63/22/01/175632201.db2.gz REYXTZHGIGOQLV-LBPRGKRZSA-N 0 0 241.290 3.484 50 5 BGBARN C[C@H](C(c1ccccc1)c1ccccc1)[N+](=O)[O-] ZINC000005920516 176591193 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Cc1cc([N+](=O)[O-])c(OC(C)C)cc1Cl ZINC000031776610 178270101 /nfs/dbraw/zinc/27/01/01/178270101.db2.gz BXIHEXKVDALKGM-UHFFFAOYSA-N 0 0 229.663 3.344 50 5 BGBARN Cc1nc2cc3nc4ccccc4nc3cc2o1 ZINC000032106353 368374384 /nfs/dbraw/zinc/37/43/84/368374384.db2.gz WYSOBGSOSKXMFK-UHFFFAOYSA-N 0 0 235.246 3.233 50 5 BGBARN COc1ccccc1Nc1ccccc1[N+](=O)[O-] ZINC000032264713 175339946 /nfs/dbraw/zinc/33/99/46/175339946.db2.gz GLFIGGLPOXATJW-UHFFFAOYSA-N 0 0 244.250 3.347 50 5 BGBARN Cc1cc([N+](=O)[O-])cc(Cl)c1Cl ZINC000032301932 388394609 /nfs/dbraw/zinc/39/46/09/388394609.db2.gz WIHGUGAVEICYKF-UHFFFAOYSA-N 0 0 206.028 3.210 50 5 BGBARN Cc1cc(Cl)nc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000032628215 178071978 /nfs/dbraw/zinc/07/19/78/178071978.db2.gz NXSVTABWELHVGK-UHFFFAOYSA-N 0 0 249.657 3.014 50 5 BGBARN Clc1ncnc2cc3ccccc3cc12 ZINC000032629206 343239227 /nfs/dbraw/zinc/23/92/27/343239227.db2.gz XTNHXFOZPLRRNV-UHFFFAOYSA-N 0 0 214.655 3.436 50 5 BGBARN CN(c1ccc([N+](=O)[O-])cn1)C1CCCCCC1 ZINC000032779260 342874827 /nfs/dbraw/zinc/87/48/27/342874827.db2.gz NFFVWONTXZBVOO-UHFFFAOYSA-N 0 0 249.314 3.149 50 5 BGBARN O=[N+]([O-])c1ccc(Cl)c(-c2ccccn2)c1 ZINC000032914820 342911147 /nfs/dbraw/zinc/91/11/47/342911147.db2.gz AKVCBZWZBMTKMQ-UHFFFAOYSA-N 0 0 234.642 3.310 50 5 BGBARN Cc1csc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000032937537 342920571 /nfs/dbraw/zinc/92/05/71/342920571.db2.gz BMJCMCZSVYVDCN-UHFFFAOYSA-N 0 0 220.253 3.027 50 5 BGBARN Cc1noc(/C=C\c2ccc(C)cc2)c1[N+](=O)[O-] ZINC000033311217 178357773 /nfs/dbraw/zinc/35/77/73/178357773.db2.gz PRCTVSQZQADBCX-FPLPWBNLSA-N 0 0 244.250 3.370 50 5 BGBARN O=Cc1ccc(-c2ccccc2[N+](=O)[O-])cc1 ZINC000033427596 384059033 /nfs/dbraw/zinc/05/90/33/384059033.db2.gz HLFSVIJMYIQZSX-UHFFFAOYSA-N 0 0 227.219 3.074 50 5 BGBARN O=[N+]([O-])c1cccc(C(F)(F)F)c1Cl ZINC000033506511 182943437 /nfs/dbraw/zinc/94/34/37/182943437.db2.gz TWABRHQBRWLSSE-UHFFFAOYSA-N 0 0 225.553 3.267 50 5 BGBARN C/C(=C/c1oc2ccccc2c1C)[N+](=O)[O-] ZINC000033760206 344935741 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IWBNWYOYGQBPAY-UHFFFAOYSA-N 0 0 248.307 3.311 50 5 BGBARN O=[N+]([O-])c1cccc(Br)c1Cl ZINC000040448411 373265718 /nfs/dbraw/zinc/26/57/18/373265718.db2.gz JNIDAGAFFKAPRV-UHFFFAOYSA-N 0 0 236.452 3.011 50 5 BGBARN O=[N+]([O-])c1c(Cl)ccc2nc(Cl)ccc21 ZINC000040448734 387264228 /nfs/dbraw/zinc/26/42/28/387264228.db2.gz RYXCRTPDGCOPAP-UHFFFAOYSA-N 0 0 243.049 3.450 50 5 BGBARN O=[N+]([O-])c1ccc(OCc2ccccc2)c(F)c1 ZINC000040456590 373274949 /nfs/dbraw/zinc/27/49/49/373274949.db2.gz KFEYJMWVGVVRBF-UHFFFAOYSA-N 0 0 247.225 3.313 50 5 BGBARN O=[N+]([O-])c1cc2cc[nH]c2cc1C(F)(F)F ZINC000040566676 373506148 /nfs/dbraw/zinc/50/61/48/373506148.db2.gz RPVSQSQWFUXBNX-UHFFFAOYSA-N 0 0 230.145 3.095 50 5 BGBARN CC1(Nc2ccc([N+](=O)[O-])cc2F)CCCC1 ZINC000042187767 168064672 /nfs/dbraw/zinc/06/46/72/168064672.db2.gz HAKZJFUMOMKKRI-UHFFFAOYSA-N 0 0 238.262 3.479 50 5 BGBARN Oc1ccc2c(c1)cc1ccc(O)cc1c2O ZINC000043214900 387273437 /nfs/dbraw/zinc/27/34/37/387273437.db2.gz WJRIGIHYMPGGJV-UHFFFAOYSA-N 0 0 226.231 3.110 50 5 BGBARN O=[N+]([O-])[C@H]1CC=CC[C@H]1c1ccccc1Cl ZINC000044125892 182920220 /nfs/dbraw/zinc/92/02/20/182920220.db2.gz PUVDDEGPZJEFLM-JQWIXIFHSA-N 0 0 237.686 3.419 50 5 BGBARN O=[N+]([O-])[C@H]1CC=CC[C@@H]1c1ccccc1Cl ZINC000044125896 344397483 /nfs/dbraw/zinc/39/74/83/344397483.db2.gz PUVDDEGPZJEFLM-PWSUYJOCSA-N 0 0 237.686 3.419 50 5 BGBARN O=[N+]([O-])[C@@H]1CC=CC[C@H]1c1ccccc1Cl ZINC000044125900 344397366 /nfs/dbraw/zinc/39/73/66/344397366.db2.gz PUVDDEGPZJEFLM-CMPLNLGQSA-N 0 0 237.686 3.419 50 5 BGBARN O=[N+]([O-])[C@@H]1CC=CC[C@@H]1c1ccccc1Cl ZINC000044125904 344397588 /nfs/dbraw/zinc/39/75/88/344397588.db2.gz PUVDDEGPZJEFLM-ZYHUDNBSSA-N 0 0 237.686 3.419 50 5 BGBARN O=[N+]([O-])c1ccc(Cc2cccs2)cc1 ZINC000044676075 518203063 /nfs/dbraw/zinc/20/30/63/518203063.db2.gz ACXPKRJYQZVHPF-UHFFFAOYSA-N 0 0 219.265 3.247 50 5 BGBARN O=[N+]([O-])c1cccc(-c2ccsc2)c1 ZINC000044676146 343511291 /nfs/dbraw/zinc/51/12/91/343511291.db2.gz QXYUBMJPUHIKTG-UHFFFAOYSA-N 0 0 205.238 3.323 50 5 BGBARN O=[N+]([O-])c1ccc(Sc2cccs2)nc1 ZINC000044676402 188124047 /nfs/dbraw/zinc/12/40/47/188124047.db2.gz LRMWEBOQRPVZEF-UHFFFAOYSA-N 0 0 238.293 3.203 50 5 BGBARN O=[N+]([O-])c1ccc(-c2ccccc2)c(F)c1 ZINC000047207680 343559283 /nfs/dbraw/zinc/55/92/83/343559283.db2.gz SWICQDMPIFBOMB-UHFFFAOYSA-N 0 0 217.199 3.401 50 5 BGBARN CC(C)CCNc1ccc([N+](=O)[O-])s1 ZINC000048311115 385184959 /nfs/dbraw/zinc/18/49/59/385184959.db2.gz NCYBMIQSGYGKQL-UHFFFAOYSA-N 0 0 214.290 3.114 50 5 BGBARN CC(C)C[C@]1(C)Oc2ccc([N+](=O)[O-])cc2O1 ZINC000048524350 348659275 /nfs/dbraw/zinc/65/92/75/348659275.db2.gz GMCDKWIZRIHHJQ-GFCCVEGCSA-N 0 0 237.255 3.128 50 5 BGBARN CC(C)C[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2O1 ZINC000048524352 348659603 /nfs/dbraw/zinc/65/96/03/348659603.db2.gz GMCDKWIZRIHHJQ-LBPRGKRZSA-N 0 0 237.255 3.128 50 5 BGBARN Cc1ccc(Oc2ccccc2[N+](=O)[O-])cn1 ZINC000049099854 386639313 /nfs/dbraw/zinc/63/93/13/386639313.db2.gz LQKWEJCLFUSJRI-UHFFFAOYSA-N 0 0 230.223 3.091 50 5 BGBARN CCCNc1c(Cl)cccc1[N+](=O)[O-] ZINC000050351805 169293624 /nfs/dbraw/zinc/29/36/24/169293624.db2.gz VYQKOVNOIVAEPD-UHFFFAOYSA-N 0 0 214.652 3.070 50 5 BGBARN O=[N+]([O-])c1ccc(F)cc1NC1CCCCC1 ZINC000052119029 385697305 /nfs/dbraw/zinc/69/73/05/385697305.db2.gz BDAGJCYNHHOIGG-UHFFFAOYSA-N 0 0 238.262 3.479 50 5 BGBARN O=[N+]([O-])c1ccc(F)cc1NC1CCCC1 ZINC000052119065 385697481 /nfs/dbraw/zinc/69/74/81/385697481.db2.gz UIVSDNDIJOYWAU-UHFFFAOYSA-N 0 0 224.235 3.088 50 5 BGBARN O=[N+]([O-])c1ccc(F)cc1NCc1ccccc1 ZINC000052119132 385698435 /nfs/dbraw/zinc/69/84/35/385698435.db2.gz AEFSTURDBIFIBJ-UHFFFAOYSA-N 0 0 246.241 3.346 50 5 BGBARN CC(C)(C)CNc1cc(F)ccc1[N+](=O)[O-] ZINC000052120016 322932517 /nfs/dbraw/zinc/93/25/17/322932517.db2.gz QJWIYZVNBDVNLH-UHFFFAOYSA-N 0 0 226.251 3.192 50 5 BGBARN C[C@H](Nc1ncccc1[N+](=O)[O-])C1CCCCC1 ZINC000052340996 385727047 /nfs/dbraw/zinc/72/70/47/385727047.db2.gz XDEDBPUQIBJPLI-JTQLQIEISA-N 0 0 249.314 3.371 50 5 BGBARN C[C@@H](Nc1ncccc1[N+](=O)[O-])C1CCCCC1 ZINC000052340998 385726888 /nfs/dbraw/zinc/72/68/88/385726888.db2.gz XDEDBPUQIBJPLI-SNVBAGLBSA-N 0 0 249.314 3.371 50 5 BGBARN O=[N+]([O-])c1cc(Cl)c2ccncc2c1Cl ZINC000052507775 385736764 /nfs/dbraw/zinc/73/67/64/385736764.db2.gz NEWSYZKPVVHRRA-UHFFFAOYSA-N 0 0 243.049 3.450 50 5 BGBARN CN(C)/C=C/c1ccc2ccccc2c1[N+](=O)[O-] ZINC000052530305 172350908 /nfs/dbraw/zinc/35/09/08/172350908.db2.gz ADLFDROCPXPTRU-MDZDMXLPSA-N 0 0 242.278 3.280 50 5 BGBARN CCCCNc1c(F)c(F)ccc1[N+](=O)[O-] ZINC000053162758 168878321 /nfs/dbraw/zinc/87/83/21/168878321.db2.gz FJWJZNBNYYMEQK-UHFFFAOYSA-N 0 0 230.214 3.085 50 5 BGBARN O=[N+]([O-])c1c(F)cccc1OCc1ccccc1 ZINC000054268890 188127101 /nfs/dbraw/zinc/12/71/01/188127101.db2.gz ZWVIQNJOSOYTGL-UHFFFAOYSA-N 0 0 247.225 3.313 50 5 BGBARN O=[N+]([O-])c1ccc(SCc2ccccc2)nc1 ZINC000057681835 388365940 /nfs/dbraw/zinc/36/59/40/388365940.db2.gz MGLFLVGCFWFENG-UHFFFAOYSA-N 0 0 246.291 3.282 50 5 BGBARN O=[N+]([O-])c1ccc(SC2CCCC2)nc1 ZINC000057681836 388365881 /nfs/dbraw/zinc/36/58/81/388365881.db2.gz KIQGQTWURVWLIP-UHFFFAOYSA-N 0 0 224.285 3.025 50 5 BGBARN CCSc1ccc(Cl)cc1[N+](=O)[O-] ZINC000059204677 388392413 /nfs/dbraw/zinc/39/24/13/388392413.db2.gz XJIACQJYKBGDOY-UHFFFAOYSA-N 0 0 217.677 3.360 50 5 BGBARN Cc1cc(O)cc2sc3ccccc3c(=O)c12 ZINC000059520393 178199477 /nfs/dbraw/zinc/19/94/77/178199477.db2.gz KMSDWCLCAMXAJH-UHFFFAOYSA-N 0 0 242.299 3.429 50 5 BGBARN O=[N+]([O-])c1cc(F)ccc1N1CCCCCC1 ZINC000059952811 384386274 /nfs/dbraw/zinc/38/62/74/384386274.db2.gz UHPFCKXIZCXRDE-UHFFFAOYSA-N 0 0 238.262 3.114 50 5 BGBARN CCOc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 ZINC000060252984 343717404 /nfs/dbraw/zinc/71/74/04/343717404.db2.gz ODHRJCZDIXRFGP-UHFFFAOYSA-N 0 0 235.161 3.012 50 5 BGBARN Cc1nc2ccccc2c2ccc(N)cc12 ZINC000060260522 180102132 /nfs/dbraw/zinc/10/21/32/180102132.db2.gz JPDWLFCIJGRTFA-UHFFFAOYSA-N 0 0 208.264 3.279 50 5 BGBARN Cc1ccc(Nc2ccncc2[N+](=O)[O-])cc1 ZINC000060342792 384665572 /nfs/dbraw/zinc/66/55/72/384665572.db2.gz BDHDKEJEGMXGIL-UHFFFAOYSA-N 0 0 229.239 3.042 50 5 BGBARN O=[N+]([O-])c1ccc(OCc2cccc(F)c2)cc1 ZINC000060383262 385143848 /nfs/dbraw/zinc/14/38/48/385143848.db2.gz IVOVODAXYABLAF-UHFFFAOYSA-N 0 0 247.225 3.313 50 5 BGBARN O=[N+]([O-])c1cccc(OCc2ccc(F)cc2)c1 ZINC000060386826 385148925 /nfs/dbraw/zinc/14/89/25/385148925.db2.gz IKCOZAPCQQWBGQ-UHFFFAOYSA-N 0 0 247.225 3.313 50 5 BGBARN Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1 ZINC000060706437 384844049 /nfs/dbraw/zinc/84/40/49/384844049.db2.gz SQMZODGIHXHNAW-UHFFFAOYSA-N 0 0 243.262 3.482 50 5 BGBARN O=[N+]([O-])c1cccc(-c2csc(Cl)n2)c1 ZINC000061714234 345845577 /nfs/dbraw/zinc/84/55/77/345845577.db2.gz YKJLHPOQANIGHK-UHFFFAOYSA-N 0 0 240.671 3.372 50 5 BGBARN Cc1cc(-c2ccc(C=O)o2)c([N+](=O)[O-])cc1C ZINC000064037993 177682536 /nfs/dbraw/zinc/68/25/36/177682536.db2.gz XYFBIXLIJOSHED-UHFFFAOYSA-N 0 0 245.234 3.284 50 5 BGBARN O=[N+]([O-])c1ccsc1-c1ccccc1 ZINC000066054594 388680855 /nfs/dbraw/zinc/68/08/55/388680855.db2.gz MOMYURHNCLKYIA-UHFFFAOYSA-N 0 0 205.238 3.323 50 5 BGBARN C[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)F ZINC000066323191 176016368 /nfs/dbraw/zinc/01/63/68/176016368.db2.gz NEEBNUPDRJLNCP-LURJTMIESA-N 0 0 219.162 3.261 50 5 BGBARN C[C@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)F ZINC000066323192 177035146 /nfs/dbraw/zinc/03/51/46/177035146.db2.gz NEEBNUPDRJLNCP-ZCFIWIBFSA-N 0 0 219.162 3.261 50 5 BGBARN O=[N+]([O-])c1cccc(Cl)c1Br ZINC000066325521 388681894 /nfs/dbraw/zinc/68/18/94/388681894.db2.gz UYTRBIUOIKOGQO-UHFFFAOYSA-N 0 0 236.452 3.011 50 5 BGBARN Cc1cc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC000066325751 388681561 /nfs/dbraw/zinc/68/15/61/388681561.db2.gz SGSOOBQNRQUSIL-UHFFFAOYSA-N 0 0 206.028 3.210 50 5 BGBARN O=[N+]([O-])c1ccc(OC2CCCCC2)c(F)c1 ZINC000067800615 388407776 /nfs/dbraw/zinc/40/77/76/388407776.db2.gz PLKGAHIUZYVLPU-UHFFFAOYSA-N 0 0 239.246 3.445 50 5 BGBARN O=[N+]([O-])c1ccsc1Oc1ccccc1 ZINC000067802492 388701388 /nfs/dbraw/zinc/70/13/88/388701388.db2.gz QPCFVEFHIHJDEK-UHFFFAOYSA-N 0 0 221.237 3.449 50 5 BGBARN O=[N+]([O-])c1ccsc1Nc1ccccc1 ZINC000067802494 388701369 /nfs/dbraw/zinc/70/13/69/388701369.db2.gz FBTDQMCSIKYGSH-UHFFFAOYSA-N 0 0 220.253 3.400 50 5 BGBARN CC(C)c1cnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000068575807 388713073 /nfs/dbraw/zinc/71/30/73/388713073.db2.gz PHIVFTGTDDTQRN-UHFFFAOYSA-N 0 0 232.239 3.373 50 5 BGBARN Cc1cc(C(C)(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000068675216 388714425 /nfs/dbraw/zinc/71/44/25/388714425.db2.gz NESMIGSDQPNPEV-UHFFFAOYSA-N 0 0 238.243 3.109 50 5 BGBARN Nc1cc(Cl)c(Cl)c([N+](=O)[O-])c1Cl ZINC000070461121 388729297 /nfs/dbraw/zinc/72/92/97/388729297.db2.gz KGTMMKXQTXRXAX-UHFFFAOYSA-N 0 0 241.461 3.137 50 5 BGBARN CCOc1ccc2cc([N+](=O)[O-])ccc2c1 ZINC000071255502 384746524 /nfs/dbraw/zinc/74/65/24/384746524.db2.gz USHAMEWWFJYLSB-UHFFFAOYSA-N 0 0 217.224 3.147 50 5 BGBARN O=[N+]([O-])c1ccc(/C=C/C2=NCCCS2)cc1 ZINC000071773838 384673698 /nfs/dbraw/zinc/67/36/98/384673698.db2.gz KQODNIUTISKTJV-QPJJXVBHSA-N 0 0 248.307 3.143 50 5 BGBARN O=[N+]([O-])c1ccc2nc(Cl)cc(Cl)c2c1 ZINC000071791021 182943057 /nfs/dbraw/zinc/94/30/57/182943057.db2.gz ZHHMYLFTTXCPRJ-UHFFFAOYSA-N 0 0 243.049 3.450 50 5 BGBARN Cc1cccc(COc2ccc([N+](=O)[O-])cc2)c1 ZINC000072238424 187276391 /nfs/dbraw/zinc/27/63/91/187276391.db2.gz RNDUGCGDTUGCKN-UHFFFAOYSA-N 0 0 243.262 3.482 50 5 BGBARN C[C@@H]1CC(C)(C)Nc2cc([N+](=O)[O-])ccc21 ZINC000072422463 176052836 /nfs/dbraw/zinc/05/28/36/176052836.db2.gz WTTYAOABQPRBCC-MRVPVSSYSA-N 0 0 220.272 3.293 50 5 BGBARN C[C@H]1CC(C)(C)Nc2cc([N+](=O)[O-])ccc21 ZINC000072422464 177064177 /nfs/dbraw/zinc/06/41/77/177064177.db2.gz WTTYAOABQPRBCC-QMMMGPOBSA-N 0 0 220.272 3.293 50 5 BGBARN CC(C)(C)Nc1c(F)c(F)ccc1[N+](=O)[O-] ZINC000074937714 387483474 /nfs/dbraw/zinc/48/34/74/387483474.db2.gz QWJMAEKNTLZLCT-UHFFFAOYSA-N 0 0 230.214 3.083 50 5 BGBARN CCCCCOc1cc(F)ccc1[N+](=O)[O-] ZINC000074937715 387482115 /nfs/dbraw/zinc/48/21/15/387482115.db2.gz VGSGLEZOQKJPFM-UHFFFAOYSA-N 0 0 227.235 3.303 50 5 BGBARN CCC[C@@H](C)Oc1cc(F)ccc1[N+](=O)[O-] ZINC000074937725 169372121 /nfs/dbraw/zinc/37/21/21/169372121.db2.gz DMGXWZCNPSMBQT-MRVPVSSYSA-N 0 0 227.235 3.301 50 5 BGBARN CCC[C@H](C)Oc1cc(F)ccc1[N+](=O)[O-] ZINC000074937726 169494661 /nfs/dbraw/zinc/49/46/61/169494661.db2.gz DMGXWZCNPSMBQT-QMMMGPOBSA-N 0 0 227.235 3.301 50 5 BGBARN O=[N+]([O-])c1ccc(-c2cccc(F)c2)cc1 ZINC000074937832 387482388 /nfs/dbraw/zinc/48/23/88/387482388.db2.gz IYKGFDKPPCITJX-UHFFFAOYSA-N 0 0 217.199 3.401 50 5 BGBARN COc1cccc(-c2ccc([N+](=O)[O-])cc2)c1 ZINC000074937833 175234101 /nfs/dbraw/zinc/23/41/01/175234101.db2.gz RHXHCVSIRNYRDA-UHFFFAOYSA-N 0 0 229.235 3.270 50 5 BGBARN O=[N+]([O-])c1ccccc1Sc1ccccn1 ZINC000075250804 356914237 /nfs/dbraw/zinc/91/42/37/356914237.db2.gz KNWLYDRPLQKHBS-UHFFFAOYSA-N 0 0 232.264 3.141 50 5 BGBARN Cc1cnc2sc3ccccc3c(=O)c2c1 ZINC000075251440 356914213 /nfs/dbraw/zinc/91/42/13/356914213.db2.gz OBENYNONKUBDLW-UHFFFAOYSA-N 0 0 227.288 3.118 50 5 BGBARN Cc1ccc(Nc2ccccn2)c([N+](=O)[O-])c1 ZINC000075280167 356938663 /nfs/dbraw/zinc/93/86/63/356938663.db2.gz PPOIZBIOFYTIEV-UHFFFAOYSA-N 0 0 229.239 3.042 50 5 BGBARN Cc1nc(Nc2ccccc2)ccc1[N+](=O)[O-] ZINC000075283257 187262260 /nfs/dbraw/zinc/26/22/60/187262260.db2.gz APXIFFBGXHPNNX-UHFFFAOYSA-N 0 0 229.239 3.042 50 5 BGBARN O=[N+]([O-])c1cc(F)ccc1OCc1ccccc1 ZINC000075881909 182924976 /nfs/dbraw/zinc/92/49/76/182924976.db2.gz ZHANNZIMSUWLLE-UHFFFAOYSA-N 0 0 247.225 3.313 50 5 BGBARN O=[N+]([O-])c1ccc(F)c(OCc2ccccc2)c1 ZINC000075881917 384345181 /nfs/dbraw/zinc/34/51/81/384345181.db2.gz LAUAOGSIUWTVEZ-UHFFFAOYSA-N 0 0 247.225 3.313 50 5 BGBARN O=[N+]([O-])c1cc(OC(F)(F)F)ccc1Cl ZINC000077028577 384659716 /nfs/dbraw/zinc/65/97/16/384659716.db2.gz WMEHRJJXMQRTOU-UHFFFAOYSA-N 0 0 241.552 3.147 50 5 BGBARN COc1cccc(-c2cccc([N+](=O)[O-])c2)c1 ZINC000077031562 175235228 /nfs/dbraw/zinc/23/52/28/175235228.db2.gz ILPDMCFOTCDUKX-UHFFFAOYSA-N 0 0 229.235 3.270 50 5 BGBARN Cc1ccccc1COc1ccc([N+](=O)[O-])cc1 ZINC000078421654 179285286 /nfs/dbraw/zinc/28/52/86/179285286.db2.gz UVZXKWFFFXEFCB-UHFFFAOYSA-N 0 0 243.262 3.482 50 5 BGBARN CCCc1cc([N+](=O)[O-])cc(CCC)c1N ZINC000079740957 348781604 /nfs/dbraw/zinc/78/16/04/348781604.db2.gz MAHDQXWFDZCASO-UHFFFAOYSA-N 0 0 222.288 3.082 50 5 BGBARN O=[N+]([O-])c1cccc(-c2cccc(F)c2)c1 ZINC000080772480 388713185 /nfs/dbraw/zinc/71/31/85/388713185.db2.gz BNFWFXBOZUJOLN-UHFFFAOYSA-N 0 0 217.199 3.401 50 5 BGBARN CC(C)c1ccc([N+](=O)[O-])cc1Br ZINC000081991249 167622533 /nfs/dbraw/zinc/62/25/33/167622533.db2.gz QMWKRZOLOPHTIM-UHFFFAOYSA-N 0 0 244.088 3.481 50 5 BGBARN O=[N+]([O-])c1ccc(F)cc1Nc1ccccc1 ZINC000082046434 388723623 /nfs/dbraw/zinc/72/36/23/388723623.db2.gz MGLYOAKLGQZIHK-UHFFFAOYSA-N 0 0 232.214 3.478 50 5 BGBARN CC(C)Oc1cc([N+](=O)[O-])ccc1Cl ZINC000082046443 167288650 /nfs/dbraw/zinc/28/86/50/167288650.db2.gz QKZLSNHQKFSBBJ-UHFFFAOYSA-N 0 0 215.636 3.035 50 5 BGBARN CC(C)COc1cc(Cl)ccc1[N+](=O)[O-] ZINC000082238540 187966275 /nfs/dbraw/zinc/96/62/75/187966275.db2.gz QHXQHMVLIMSBDI-UHFFFAOYSA-N 0 0 229.663 3.283 50 5 BGBARN CCCCOc1cc(Cl)ccc1[N+](=O)[O-] ZINC000082238543 344152291 /nfs/dbraw/zinc/15/22/91/344152291.db2.gz DORGSKTVIMIOCW-UHFFFAOYSA-N 0 0 229.663 3.427 50 5 BGBARN CCCOc1cc(Cl)ccc1[N+](=O)[O-] ZINC000082238552 169315670 /nfs/dbraw/zinc/31/56/70/169315670.db2.gz HDMHSMYVKIWCGS-UHFFFAOYSA-N 0 0 215.636 3.037 50 5 BGBARN CC(C)Oc1ccc([N+](=O)[O-])cc1Cl ZINC000082595789 167302455 /nfs/dbraw/zinc/30/24/55/167302455.db2.gz YFUKYMOLGMHASH-UHFFFAOYSA-N 0 0 215.636 3.035 50 5 BGBARN Cc1ccc2c(Cl)nccc2c1[N+](=O)[O-] ZINC000082766598 388730298 /nfs/dbraw/zinc/73/02/98/388730298.db2.gz IWLPTUUERGDBAR-UHFFFAOYSA-N 0 0 222.631 3.105 50 5 BGBARN Cc1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000083015939 384748462 /nfs/dbraw/zinc/74/84/62/384748462.db2.gz RYCGIRYIPVPVRB-UHFFFAOYSA-N 0 0 220.253 3.027 50 5 BGBARN O=[N+]([O-])c1ccc(/C=C/c2cccs2)nc1 ZINC000084503267 398342448 /nfs/dbraw/zinc/34/24/48/398342448.db2.gz DGYUUYSMWAKHGT-GQCTYLIASA-N 0 0 232.264 3.222 50 5 BGBARN O=[N+]([O-])c1ccc(/C=C/c2ccsc2)nc1 ZINC000084503465 641357807 /nfs/dbraw/zinc/35/78/07/641357807.db2.gz FXRWWFLTLHKSQD-OWOJBTEDSA-N 0 0 232.264 3.222 50 5 BGBARN O=[N+]([O-])c1ccc2nc(C(F)(F)F)sc2c1 ZINC000085221803 384929111 /nfs/dbraw/zinc/92/91/11/384929111.db2.gz XYLUTQBQCRJQFR-UHFFFAOYSA-N 0 0 248.185 3.223 50 5 BGBARN O=[N+]([O-])c1cccc(-c2ccc(F)cc2)c1 ZINC000085471758 385195966 /nfs/dbraw/zinc/19/59/66/385195966.db2.gz FFZJARKPNHJFMC-UHFFFAOYSA-N 0 0 217.199 3.401 50 5 BGBARN O=[N+]([O-])c1ccc(Cl)c(OCC2CC2)c1 ZINC000085476767 385197193 /nfs/dbraw/zinc/19/71/93/385197193.db2.gz QMJYEEVSIREZCG-UHFFFAOYSA-N 0 0 227.647 3.037 50 5 BGBARN COc1cc(-c2cccc([N+](=O)[O-])c2)ccc1F ZINC000085476960 385195845 /nfs/dbraw/zinc/19/58/45/385195845.db2.gz SGSHXYXPTNASPN-UHFFFAOYSA-N 0 0 247.225 3.410 50 5 BGBARN Cc1nc(-c2ccccc2[N+](=O)[O-])cs1 ZINC000085479273 385200389 /nfs/dbraw/zinc/20/03/89/385200389.db2.gz CDIYPVIYTJKKOR-UHFFFAOYSA-N 0 0 220.253 3.027 50 5 BGBARN COc1cc(-c2ccc([N+](=O)[O-])cc2)ccc1F ZINC000085483044 385198992 /nfs/dbraw/zinc/19/89/92/385198992.db2.gz IRFWAZQYGNNULY-UHFFFAOYSA-N 0 0 247.225 3.410 50 5 BGBARN CCCCOc1c(C)cccc1[N+](=O)[O-] ZINC000085483693 344538330 /nfs/dbraw/zinc/53/83/30/344538330.db2.gz ZLHFRHIXCITJOW-UHFFFAOYSA-N 0 0 209.245 3.082 50 5 BGBARN CCCCOc1cc([N+](=O)[O-])ccc1Cl ZINC000086453382 351120967 /nfs/dbraw/zinc/12/09/67/351120967.db2.gz LLCATPUXCKXZJB-UHFFFAOYSA-N 0 0 229.663 3.427 50 5 BGBARN CC(C)COc1cc([N+](=O)[O-])ccc1Cl ZINC000086453383 188498181 /nfs/dbraw/zinc/49/81/81/188498181.db2.gz RKTYHMIBLKZUJP-UHFFFAOYSA-N 0 0 229.663 3.283 50 5 BGBARN CC[C@@H](C)Nc1cc(C)ccc1[N+](=O)[O-] ZINC000087150654 386691227 /nfs/dbraw/zinc/69/12/27/386691227.db2.gz WAXHVPFXOANAOC-SECBINFHSA-N 0 0 208.261 3.114 50 5 BGBARN CC[C@H](C)Nc1cc(C)ccc1[N+](=O)[O-] ZINC000087150656 171349291 /nfs/dbraw/zinc/34/92/91/171349291.db2.gz WAXHVPFXOANAOC-VIFPVBQESA-N 0 0 208.261 3.114 50 5 BGBARN CCCCNc1cc(C)ccc1[N+](=O)[O-] ZINC000087150676 168877811 /nfs/dbraw/zinc/87/78/11/168877811.db2.gz YWGUPTCBFUKRHX-UHFFFAOYSA-N 0 0 208.261 3.115 50 5 BGBARN O=[N+]([O-])c1ccc(OCC2CC2)cc1Cl ZINC000087543441 383851406 /nfs/dbraw/zinc/85/14/06/383851406.db2.gz WUDPDROVZXTILD-UHFFFAOYSA-N 0 0 227.647 3.037 50 5 BGBARN CC(C)Oc1cc(Cl)ccc1[N+](=O)[O-] ZINC000087543529 167286953 /nfs/dbraw/zinc/28/69/53/167286953.db2.gz HCIBCEGQISKOTI-UHFFFAOYSA-N 0 0 215.636 3.035 50 5 BGBARN Cc1ccc([N+](=O)[O-])c(Oc2cccnc2)c1 ZINC000088698906 387628814 /nfs/dbraw/zinc/62/88/14/387628814.db2.gz HOSOWJUAGUXVRJ-UHFFFAOYSA-N 0 0 230.223 3.091 50 5 BGBARN O=[N+]([O-])c1cc(C(F)(F)F)cc2[nH]ccc21 ZINC000089204488 387326543 /nfs/dbraw/zinc/32/65/43/387326543.db2.gz NSPYUGMHOGMEPM-UHFFFAOYSA-N 0 0 230.145 3.095 50 5 BGBARN O=[N+]([O-])c1ccc(Cl)cc1OC(F)(F)F ZINC000091692995 388648323 /nfs/dbraw/zinc/64/83/23/388648323.db2.gz IGCJBPPURJRKDG-UHFFFAOYSA-N 0 0 241.552 3.147 50 5 BGBARN O=[N+]([O-])c1cccc(OC(F)(F)F)c1Cl ZINC000095215587 385682717 /nfs/dbraw/zinc/68/27/17/385682717.db2.gz GLKBPWHJBDQOSK-UHFFFAOYSA-N 0 0 241.552 3.147 50 5 BGBARN O=[N+]([O-])c1ccc(Cl)c(OC(F)(F)F)c1 ZINC000095215649 385680150 /nfs/dbraw/zinc/68/01/50/385680150.db2.gz WVRGIODBGXCYRU-UHFFFAOYSA-N 0 0 241.552 3.147 50 5 BGBARN Cc1ccc([N+](=O)[O-])c(-n2cccc2)c1C ZINC000095215800 178928135 /nfs/dbraw/zinc/92/81/35/178928135.db2.gz FFWWQPKQMWEFPY-UHFFFAOYSA-N 0 0 216.240 3.002 50 5 BGBARN O=[N+]([O-])c1cc(Cl)ccc1OCC1CC1 ZINC000095347631 388764218 /nfs/dbraw/zinc/76/42/18/388764218.db2.gz JKOLPQRPTIVLSC-UHFFFAOYSA-N 0 0 227.647 3.037 50 5 BGBARN CC(C)OCCSc1ccc([N+](=O)[O-])cc1 ZINC000095351478 167250051 /nfs/dbraw/zinc/25/00/51/167250051.db2.gz PKWJDRHWJCLZTG-UHFFFAOYSA-N 0 0 241.312 3.112 50 5 BGBARN Cc1cc(Cl)c2ccc([N+](=O)[O-])cc2n1 ZINC000095534942 178062336 /nfs/dbraw/zinc/06/23/36/178062336.db2.gz FYBAXVMRTNOOMR-UHFFFAOYSA-N 0 0 222.631 3.105 50 5 BGBARN Cc1cc(CC(F)(F)F)ccc1[N+](=O)[O-] ZINC000095704730 388784394 /nfs/dbraw/zinc/78/43/94/388784394.db2.gz CCAHAGBMWINSEO-UHFFFAOYSA-N 0 0 219.162 3.008 50 5 BGBARN CCOc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000095829633 398022968 /nfs/dbraw/zinc/02/29/68/398022968.db2.gz NRZAIWWKGAZYDY-UHFFFAOYSA-N 0 0 236.054 3.300 50 5 BGBARN O=[N+]([O-])c1cc(F)c(Cl)c(F)c1Cl ZINC000095944485 182924012 /nfs/dbraw/zinc/92/40/12/182924012.db2.gz JMGWWGJSSUQAFX-UHFFFAOYSA-N 0 0 227.981 3.180 50 5 BGBARN Cc1cc(Cl)c([N+](=O)[O-])c2cccnc12 ZINC000096029319 371383894 /nfs/dbraw/zinc/38/38/94/371383894.db2.gz KKLDDPKYUWMGOW-UHFFFAOYSA-N 0 0 222.631 3.105 50 5 BGBARN O=[N+]([O-])c1cc(Cl)ccc1OCC1CCC1 ZINC000096034543 388805566 /nfs/dbraw/zinc/80/55/66/388805566.db2.gz ILJOTJDZZOMMTF-UHFFFAOYSA-N 0 0 241.674 3.427 50 5 BGBARN O=[N+]([O-])c1ccc2occ(C(F)(F)F)c2c1 ZINC000096105269 388807811 /nfs/dbraw/zinc/80/78/11/388807811.db2.gz PBHAMMPIQGIJKL-UHFFFAOYSA-N 0 0 231.129 3.360 50 5 BGBARN CCCCCOc1cccc([N+](=O)[O-])c1 ZINC000097335960 383992014 /nfs/dbraw/zinc/99/20/14/383992014.db2.gz AQAMRMATJFGMAZ-UHFFFAOYSA-N 0 0 209.245 3.164 50 5 BGBARN Oc1cccc2cc3cccc(O)c3c(O)c12 ZINC000100014431 183298535 /nfs/dbraw/zinc/29/85/35/183298535.db2.gz YUTJCNNFTOIOGT-UHFFFAOYSA-N 0 0 226.231 3.110 50 5 in-vitro BGBARN Oc1c2ccccc2c(O)c2ccccc12 ZINC000100038502 183255054 /nfs/dbraw/zinc/25/50/54/183255054.db2.gz PCFMUWBCZZUMRX-UHFFFAOYSA-N 0 0 210.232 3.404 50 5 in-vitro BGBARN CC1(C)CCC(=O)C(c2ccc([N+](=O)[O-])cn2)C1 ZINC000100695835 384651160 /nfs/dbraw/zinc/65/11/60/384651160.db2.gz DWEHXXPYEOWXIT-UHFFFAOYSA-N 0 0 248.282 3.469 50 5 BGBARN O=c1cc2[nH]c3ccccc3nc-2c2ccccc12 ZINC000101461623 384673262 /nfs/dbraw/zinc/67/32/62/384673262.db2.gz SUUJAUREVJXEII-UHFFFAOYSA-N 0 0 246.269 3.181 50 5 BGBARN O=[N+]([O-])c1ccccc1/C=C\c1ccncc1 ZINC000102677011 410855133 /nfs/dbraw/zinc/85/51/33/410855133.db2.gz SXRUWBQSYQWBAF-WAYWQWQTSA-N 0 0 226.235 3.160 50 5 BGBARN CCCOc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 ZINC000116640481 368387043 /nfs/dbraw/zinc/38/70/43/368387043.db2.gz VOAAIANDUZFELQ-UHFFFAOYSA-N 0 0 249.188 3.402 50 5 BGBARN O=[N+]([O-])c1cccc(CSc2ccncc2)c1 ZINC000119325534 136220731 /nfs/dbraw/zinc/22/07/31/136220731.db2.gz RCZUNQICNSIPBX-UHFFFAOYSA-N 0 0 246.291 3.282 50 5 BGBARN O=[N+]([O-])c1ccc(OCC2CC2)c(Cl)c1 ZINC000123599873 384570417 /nfs/dbraw/zinc/57/04/17/384570417.db2.gz WDIQESXNPJPEIF-UHFFFAOYSA-N 0 0 227.647 3.037 50 5 BGBARN O=[N+]([O-])c1ccc(SCC2CC2)cc1 ZINC000126202902 388823191 /nfs/dbraw/zinc/82/31/91/388823191.db2.gz SKDCINKDFVMMND-UHFFFAOYSA-N 0 0 209.270 3.097 50 5 BGBARN CC(C)SCc1cccc([N+](=O)[O-])c1 ZINC000133617663 167336333 /nfs/dbraw/zinc/33/63/33/167336333.db2.gz TUFYBXPGADESPJ-UHFFFAOYSA-N 0 0 211.286 3.236 50 5 BGBARN Cc1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000134714684 388697684 /nfs/dbraw/zinc/69/76/84/388697684.db2.gz HFULOQITZJDLDL-UHFFFAOYSA-N 0 0 220.253 3.027 50 5 BGBARN CSC(=C[N+](=O)[O-])NC1CCCCCCC1 ZINC000136495215 346234257 /nfs/dbraw/zinc/23/42/57/346234257.db2.gz QJWWRBRNGVPFBV-LUAWRHEFSA-N 0 0 244.360 3.128 50 5 BGBARN CN1c2ccc([N+](=O)[O-])cc2[C@]2(C)CCCC=C12 ZINC000138052894 359737515 /nfs/dbraw/zinc/73/75/15/359737515.db2.gz HHURANSYYXGWMM-AWEZNQCLSA-N 0 0 244.294 3.370 50 5 BGBARN CN1c2ccc([N+](=O)[O-])cc2[C@@]2(C)CCCC=C12 ZINC000138052994 359737863 /nfs/dbraw/zinc/73/78/63/359737863.db2.gz HHURANSYYXGWMM-CQSZACIVSA-N 0 0 244.294 3.370 50 5 BGBARN O=[N+]([O-])c1c(F)ccc(Cl)c1Cl ZINC000141092189 191111652 /nfs/dbraw/zinc/11/16/52/191111652.db2.gz ZPHVCFRWQIJBAZ-UHFFFAOYSA-N 0 0 209.991 3.041 50 5 BGBARN CC(C)Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000141398947 368392367 /nfs/dbraw/zinc/39/23/67/368392367.db2.gz YFDDKSKBCICPSO-UHFFFAOYSA-N 0 0 249.188 3.401 50 5 BGBARN CCCCSc1cccc([N+](=O)[O-])c1 ZINC000141488474 372962755 /nfs/dbraw/zinc/96/27/55/372962755.db2.gz UBGBVXRLUCDAMF-UHFFFAOYSA-N 0 0 211.286 3.487 50 5 BGBARN C=Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000143031470 345885829 /nfs/dbraw/zinc/88/58/29/345885829.db2.gz NSVXCXGPBBCMLN-UHFFFAOYSA-N 0 0 217.146 3.257 50 5 BGBARN O=[N+]([O-])c1c(Cl)cccc1OC(F)(F)F ZINC000145056290 384845485 /nfs/dbraw/zinc/84/54/85/384845485.db2.gz POSBFGDGZRACRZ-UHFFFAOYSA-N 0 0 241.552 3.147 50 5 BGBARN O=[N+]([O-])c1ccc(OCc2ccccc2F)cc1 ZINC000145398497 345705785 /nfs/dbraw/zinc/70/57/85/345705785.db2.gz BQHYIXOUQOWTPE-UHFFFAOYSA-N 0 0 247.225 3.313 50 5 BGBARN Cc1ccc([N+](=O)[O-])cc1OCc1ccccc1 ZINC000145480329 349333936 /nfs/dbraw/zinc/33/39/36/349333936.db2.gz AZKRZTZMYWCUTK-UHFFFAOYSA-N 0 0 243.262 3.482 50 5 BGBARN CCCCOc1c(F)cc([N+](=O)[O-])cc1F ZINC000147014277 368395171 /nfs/dbraw/zinc/39/51/71/368395171.db2.gz BZZJSUYWDMKZPD-UHFFFAOYSA-N 0 0 231.198 3.052 50 5 BGBARN CC(C)Oc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 ZINC000147736277 368395342 /nfs/dbraw/zinc/39/53/42/368395342.db2.gz FXQXNAVUTNZPTF-UHFFFAOYSA-N 0 0 249.188 3.401 50 5 BGBARN Nc1cccc(Sc2ccccc2)c1[N+](=O)[O-] ZINC000150007381 527521596 /nfs/dbraw/zinc/52/15/96/527521596.db2.gz JDFGCWQJPMUGEK-UHFFFAOYSA-N 0 0 246.291 3.328 50 5 BGBARN CCCCSc1ccc([N+](=O)[O-])cc1 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