smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2[nH]c3nc(=O)[n-]c(=O)c-3c(N)c2c1 ZINC000017013713 342919159 /nfs/dbraw/zinc/91/91/59/342919159.db2.gz VJSWEDKWSLMQEC-UHFFFAOYSA-N 0 0 242.238 0.655 40 5 BCBBRN C[C@H](O)CNc1ccc([N+](=O)[O-])c(N)c1 ZINC000005275219 346172691 /nfs/dbraw/zinc/17/26/91/346172691.db2.gz ZVSXXPZMBODAOZ-LURJTMIESA-N 0 0 211.221 0.970 40 5 BCBBRN Cc1ncc([N+](=O)[O-])n1Cc1nnc(N)s1 ZINC000017107141 180176228 /nfs/dbraw/zinc/17/62/28/180176228.db2.gz OVYDRRUWRUNBCE-UHFFFAOYSA-N 0 0 240.248 0.582 40 5 BCBBRN Cc1nn2cc(C=O)cnc2c1[N+](=O)[O-] ZINC000000370716 180394124 /nfs/dbraw/zinc/39/41/24/180394124.db2.gz JEHNZZDKZWTXJO-UHFFFAOYSA-N 0 0 206.161 0.758 40 5 BCBBRN CC(=O)CC(=O)Nc1ncc([N+](=O)[O-])s1 ZINC000006022409 351379900 /nfs/dbraw/zinc/37/99/00/351379900.db2.gz DYKPIIMOEJFSQZ-UHFFFAOYSA-N 0 0 229.217 0.969 40 5 BCBBRN O=[N+]([O-])c1ccc2c(c1)N[C@H](O)[C@@H](O)N2 ZINC000005955889 351337236 /nfs/dbraw/zinc/33/72/36/351337236.db2.gz UECLGMYJNJOYES-HTQZYQBOSA-N 0 0 211.177 0.069 40 5 BCBBRN COc1ccc([N+](=O)[O-])c(OCC(N)=O)c1 ZINC000139168164 187985826 /nfs/dbraw/zinc/98/58/26/187985826.db2.gz ZXZAURQUHYXYHW-UHFFFAOYSA-N 0 0 226.188 0.468 40 5 BCBBRN COc1n[n+]([O-])c(Cl)cc1[N+](=O)[O-] ZINC000001566755 356954387 /nfs/dbraw/zinc/95/43/87/356954387.db2.gz GFPCWCFJENKFAV-UHFFFAOYSA-N 0 0 205.557 0.285 40 5 BCBBRN COc1ccc([N+](=O)[O-])cc1CC(N)=O ZINC000685937248 538758384 /nfs/dbraw/zinc/75/83/84/538758384.db2.gz DMZYRANXOJVNEK-UHFFFAOYSA-N 0 0 210.189 0.631 40 5 BCBBRN O=c1cc(Cc2ccc([N+](=O)[O-])cc2)[nH]c(=O)[nH]1 ZINC000001686056 357131463 /nfs/dbraw/zinc/13/14/63/357131463.db2.gz RYGSUUWJGGBEFX-UHFFFAOYSA-N 0 0 247.210 0.562 40 5 BCBBRN COC(=O)[C@@H](N)c1ccc([N+](=O)[O-])cc1 ZINC000021983972 491119749 /nfs/dbraw/zinc/11/97/49/491119749.db2.gz JQQJZFRFDFGUPU-QMMMGPOBSA-N 0 0 210.189 0.768 40 5 BCBBRN Nc1ncc([N+](=O)[O-])cc1C(=O)N1CCCC1 ZINC000196182563 181799008 /nfs/dbraw/zinc/79/90/08/181799008.db2.gz FEXPBDBGIDRDQA-UHFFFAOYSA-N 0 0 236.231 0.808 40 5 BCBBRN O=C1c2ccccc2C(=O)N1C[N+](=O)[O-] ZINC000100571269 182844449 /nfs/dbraw/zinc/84/44/49/182844449.db2.gz YDDMBNGWLKLHOJ-UHFFFAOYSA-N 0 0 206.157 0.517 40 5 BCBBRN COC(=O)c1cc([N+](=O)[O-])nn1C(F)F ZINC000408715484 384352490 /nfs/dbraw/zinc/35/24/90/384352490.db2.gz SIDMLEHOSZFIHH-UHFFFAOYSA-N 0 0 221.119 0.973 40 5 BCBBRN Nc1ccc([C@H]2CNC(=O)C2)c([N+](=O)[O-])c1 ZINC000199777588 384546397 /nfs/dbraw/zinc/54/63/97/384546397.db2.gz UTLNRDKSYVQNGY-ZCFIWIBFSA-N 0 0 221.216 0.781 40 5 BCBBRN O=[N+]([O-])c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1CO ZINC000100116971 384619392 /nfs/dbraw/zinc/61/93/92/384619392.db2.gz BPNHTEMKNUBRFW-UHFFFAOYSA-N 0 0 243.131 0.904 40 5 BCBBRN O=[N+]([O-])c1cnc2[nH]nc(Br)c2c1 ZINC000103522086 384778161 /nfs/dbraw/zinc/77/81/61/384778161.db2.gz GZNCANAWNGCTPR-VKHMYHEASA-N 0 0 243.020 0.763 40 5 BCBBRN COC(=O)c1cc([N+](=O)[O-])c(N)cc1O ZINC000034186557 385272775 /nfs/dbraw/zinc/27/27/75/385272775.db2.gz JALSFXCPHVLKBQ-UHFFFAOYSA-N 0 0 212.161 0.669 40 5 BCBBRN CCS(=O)(=O)Cc1nc(C)n(C)c1[N+](=O)[O-] ZINC000096532818 385285575 /nfs/dbraw/zinc/28/55/75/385285575.db2.gz CQDDDIYMPIEFOS-UHFFFAOYSA-N 0 0 247.276 0.571 40 5 BCBBRN Nc1nnc2ccc3ccccc3c2[n+]1[O-] ZINC000225621709 386207934 /nfs/dbraw/zinc/20/79/34/386207934.db2.gz OKFCLASXBLYOHH-UHFFFAOYSA-N 0 0 212.212 0.999 40 5 BCBBRN C[C@@H]1[C@@H](C)N1C[C@H](O)Cn1ccnc1[N+](=O)[O-] ZINC000001607781 387070071 /nfs/dbraw/zinc/07/00/71/387070071.db2.gz VKUQQJFQNDTATQ-IWSPIJDZSA-N 0 0 240.263 0.245 40 5 in-vitro BCBBRN CNc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1C(N)=O ZINC000225728019 388843136 /nfs/dbraw/zinc/84/31/36/388843136.db2.gz YHOZNZXKNZSXSJ-UHFFFAOYSA-N 0 0 240.175 0.644 40 5 BCBBRN O=CN1CCN(c2cccc([N+](=O)[O-])c2)CC1 ZINC000071261635 132391781 /nfs/dbraw/zinc/39/17/81/132391781.db2.gz KCEVDIQBKIKRGH-UHFFFAOYSA-N 0 0 235.243 0.873 40 5 BCBBRN CON[S@@](=O)c1ccc([N+](=O)[O-])cc1 ZINC000006385487 174670192 /nfs/dbraw/zinc/67/01/92/174670192.db2.gz QZBYTLBYMFVRBZ-CQSZACIVSA-N 0 0 216.218 0.768 40 5 BCBBRN Cc1ccc(-n2cnnn2)cc1[N+](=O)[O-] ZINC000000289540 178347126 /nfs/dbraw/zinc/34/71/26/178347126.db2.gz XPCKFADKYAARHJ-UHFFFAOYSA-N 0 0 205.177 0.879 40 5 BCBBRN C[C@@]1(O)CC[C@@H](O)C[C@@H]1CC[N+](C)(C)[O-] ZINC000005495689 342764936 /nfs/dbraw/zinc/76/49/36/342764936.db2.gz OYIIBRVYRBWAJY-HBNTYKKESA-N 0 0 217.309 0.863 40 5 BCBBRN O=[N+]([O-])c1ccc([C@H](O)Cn2cncn2)cc1 ZINC000005570051 342766302 /nfs/dbraw/zinc/76/63/02/342766302.db2.gz JBQIUUDXTWMFAA-SNVBAGLBSA-N 0 0 234.215 0.920 40 5 BCBBRN O=[N+]([O-])c1ccn(CCN2CCOCC2)n1 ZINC000114015782 398308720 /nfs/dbraw/zinc/30/87/20/398308720.db2.gz WUUOYCBAZSXMST-UHFFFAOYSA-N 0 0 226.236 0.124 40 5 BCBBRN CC1(C)N/C(=C/[N+](=O)[O-])C(C)(C)N1O ZINC000008665357 187248548 /nfs/dbraw/zinc/24/85/48/187248548.db2.gz ZHZPQQIGVLXKTM-AATRIKPKSA-N 0 0 201.226 0.914 40 5 BCBBRN NS(=O)(=O)c1cc(F)ccc1[N+](=O)[O-] ZINC000048369962 343579146 /nfs/dbraw/zinc/57/91/46/343579146.db2.gz LRGRKTFEHNKVPC-UHFFFAOYSA-N 0 0 220.181 0.381 40 5 BCBBRN O=[N+]([O-])C[C@H](O)c1cnn(-c2ccccc2)n1 ZINC000000132721 344558864 /nfs/dbraw/zinc/55/88/64/344558864.db2.gz CDAYIXWUSWBNET-JTQLQIEISA-N 0 0 234.215 0.577 40 5 BCBBRN O=[N+]([O-])C[C@@H](O)c1cnn(-c2ccccc2)n1 ZINC000000132720 344559005 /nfs/dbraw/zinc/55/90/05/344559005.db2.gz CDAYIXWUSWBNET-SNVBAGLBSA-N 0 0 234.215 0.577 40 5 BCBBRN O=[N+]([O-])C1=C[C@H]2NSN[C@@H]2c2nsnc21 ZINC000005382416 346615468 /nfs/dbraw/zinc/61/54/68/346615468.db2.gz OXLXAZUXEVCWBI-FONMRSAGSA-N 0 0 243.273 0.335 40 5 BCBBRN O=[N+]([O-])c1ccc2c(c1)N[C@@H](O)[C@@H](O)N2 ZINC000005955891 351337974 /nfs/dbraw/zinc/33/79/74/351337974.db2.gz UECLGMYJNJOYES-SFYZADRCSA-N 0 0 211.177 0.069 40 5 BCBBRN Cn1cc([N+](=O)[O-])c(NC[C@H]2CCCO2)n1 ZINC000095098552 180675488 /nfs/dbraw/zinc/67/54/88/180675488.db2.gz YREGVICKMXAHCH-SSDOTTSWSA-N 0 0 226.236 0.919 40 5 BCBBRN O=[N+]([O-])c1ccc2cn([N+](=O)[O-])nc2c1 ZINC000001572433 356968501 /nfs/dbraw/zinc/96/85/01/356968501.db2.gz CZIDZUYPIHOUFI-UHFFFAOYSA-N 0 0 208.133 0.984 40 5 BCBBRN COC(=O)c1cn(CC(F)F)nc1[N+](=O)[O-] ZINC000685936524 538756637 /nfs/dbraw/zinc/75/66/37/538756637.db2.gz CXOVHUVXFRYONN-UHFFFAOYSA-N 0 0 235.146 0.843 40 5 BCBBRN CC(=O)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000001684151 357132024 /nfs/dbraw/zinc/13/20/24/357132024.db2.gz NOVSWSHOJUDPRJ-UHFFFAOYSA-N 0 0 234.167 0.737 40 5 BCBBRN NC(=O)c1nc2ccccn2c1[N+](=O)[O-] ZINC000013207412 181312773 /nfs/dbraw/zinc/31/27/73/181312773.db2.gz YBFBWGPGEAAJQR-UHFFFAOYSA-N 0 0 206.161 0.341 40 5 BCBBRN O=[N+]([O-])c1cccc(CNn2cnnc2)c1 ZINC000007601157 363904090 /nfs/dbraw/zinc/90/40/90/363904090.db2.gz WVLUDXYXPPUSBU-UHFFFAOYSA-N 0 0 219.204 0.930 40 5 BCBBRN O=[N+]([O-])c1ccc(CNc2nn[nH]n2)cc1 ZINC000022109472 371519323 /nfs/dbraw/zinc/51/93/23/371519323.db2.gz NSDSUBZSRGNJQT-UHFFFAOYSA-N 0 0 220.192 0.720 40 5 BCBBRN Cc1[n-]c(=O)c([N+](=O)[O-])c(C)c1[N+](=O)[O-] ZINC000003094550 371869446 /nfs/dbraw/zinc/86/94/46/371869446.db2.gz CSDVXLFTIOUXSB-UHFFFAOYSA-N 0 0 213.149 0.808 40 5 BCBBRN O=C1N[C@H](O)c2cccc([N+](=O)[O-])c2O1 ZINC000001579863 182821043 /nfs/dbraw/zinc/82/10/43/182821043.db2.gz QWLTXKMLYXNKQL-SSDOTTSWSA-N 0 0 210.145 0.688 40 5 BCBBRN C[C@]1(O)CC[C@H](O)C[C@@H]1CC[N+](C)(C)[O-] ZINC000005495687 384119414 /nfs/dbraw/zinc/11/94/14/384119414.db2.gz OYIIBRVYRBWAJY-DCAQKATOSA-N 0 0 217.309 0.863 40 5 BCBBRN CCOC(=O)c1nn(CCF)cc1[N+](=O)[O-] ZINC000408716137 384351685 /nfs/dbraw/zinc/35/16/85/384351685.db2.gz JHRKWAPYPBVMPS-UHFFFAOYSA-N 0 0 231.183 0.938 40 5 BCBBRN [NH3+][C@H](C(=O)[O-])c1cc([O-])ccc1[N+](=O)[O-] ZINC000072196194 384455086 /nfs/dbraw/zinc/45/50/86/384455086.db2.gz KFLILFZNCXDXLR-ZETCQYMHSA-N 0 0 212.161 0.385 40 5 BCBBRN Nc1ccc(N2CCOCC2=O)c([N+](=O)[O-])c1 ZINC000199777523 384545787 /nfs/dbraw/zinc/54/57/87/384545787.db2.gz IWAKDCIQECFICZ-UHFFFAOYSA-N 0 0 237.215 0.540 40 5 BCBBRN CNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1 ZINC000020049902 384571986 /nfs/dbraw/zinc/57/19/86/384571986.db2.gz YQUXHTZFBZPOEH-UHFFFAOYSA-N 0 0 230.245 0.644 40 5 BCBBRN Cc1nc(CS(C)(=O)=O)c([N+](=O)[O-])n1C ZINC000096532817 385284429 /nfs/dbraw/zinc/28/44/29/385284429.db2.gz ZYQZMXYVMXPJBB-UHFFFAOYSA-N 0 0 233.249 0.181 40 5 BCBBRN Cc1cc(C)c([N+](=O)[O-])c2[nH]c(=O)c(=O)[nH]c12 ZINC000408974152 385418130 /nfs/dbraw/zinc/41/81/30/385418130.db2.gz VXVPUNCZJCAAPJ-UHFFFAOYSA-N 0 0 235.199 0.741 40 5 BCBBRN O=[N+]([O-])c1cccc(-n2cc(CO)nn2)c1 ZINC000052221032 385708299 /nfs/dbraw/zinc/70/82/99/385708299.db2.gz HGIWSNWQEBGCHT-UHFFFAOYSA-N 0 0 220.188 0.668 40 5 BCBBRN CC1OCC(Br)([N+](=O)[O-])CO1 ZINC000001482115 168191339 /nfs/dbraw/zinc/19/13/39/168191339.db2.gz VFBSFSGHILWWIJ-UHFFFAOYSA-N 0 0 226.026 0.747 40 5 in-man BCBBRN CCOC(=O)c1cc(N)c([N+](=O)[O-])cn1 ZINC000067172320 170292404 /nfs/dbraw/zinc/29/24/04/170292404.db2.gz PGSAVGAWCWMKJF-UHFFFAOYSA-N 0 0 211.177 0.749 40 5 BCBBRN CN(C)C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000005912350 172353152 /nfs/dbraw/zinc/35/31/52/172353152.db2.gz WGJTUYUQUADIKL-UHFFFAOYSA-N 0 0 237.215 0.622 40 5 BCBBRN NS(=O)(=O)c1cccc([N+](=O)[O-])c1Cl ZINC000114002635 537886210 /nfs/dbraw/zinc/88/62/10/537886210.db2.gz YSJPYCOLWBGBRG-UHFFFAOYSA-N 0 0 236.636 0.896 40 5 BCBBRN COc1nc(OC)c([N+](=O)[O-])c(OC)n1 ZINC000014983681 136208282 /nfs/dbraw/zinc/20/82/82/136208282.db2.gz XAKMRDXCQFULLE-UHFFFAOYSA-N 0 0 215.165 0.411 40 5 BCBBRN O=C1CCN[C@@H](c2ccc([N+](=O)[O-])cc2)N1 ZINC000209610152 344466921 /nfs/dbraw/zinc/46/69/21/344466921.db2.gz VMORCXRCBGFOGY-SNVBAGLBSA-N 0 0 221.216 0.703 40 5 BCBBRN CC(C)C1OCC(CO)([N+](=O)[O-])CO1 ZINC000005662658 346461079 /nfs/dbraw/zinc/46/10/79/346461079.db2.gz IBZBPIOZBAIPOV-UHFFFAOYSA-N 0 0 205.210 0.023 40 5 BCBBRN Cn1cc(-c2nnc(N)s2)c([N+](=O)[O-])n1 ZINC000144326256 350103832 /nfs/dbraw/zinc/10/38/32/350103832.db2.gz HFOIFWLEPUPOFC-UHFFFAOYSA-N 0 0 226.221 0.429 40 5 BCBBRN 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NC1=NN(c2cccc([N+](=O)[O-])c2)NO1 ZINC000017064397 181339569 /nfs/dbraw/zinc/33/95/69/181339569.db2.gz ZYZGHXZUGIJWNN-UHFFFAOYSA-N 0 0 209.165 0.081 40 5 BCBBRN O=C1CCN[C@@H](c2cccc([N+](=O)[O-])c2)N1 ZINC000206544289 368360146 /nfs/dbraw/zinc/36/01/46/368360146.db2.gz VKUFEMWAMQZKDT-SNVBAGLBSA-N 0 0 221.216 0.703 40 5 BCBBRN CN1C(=O)Cc2ccc([N+](=O)[O-])cc2C1=O ZINC000256052596 370637107 /nfs/dbraw/zinc/63/71/07/370637107.db2.gz NYAPTEKPHTUVJC-UHFFFAOYSA-N 0 0 220.184 0.750 40 5 BCBBRN Cc1c([N+](=O)[O-])cnn1CCC(=O)NC1CC1 ZINC000002805066 371664327 /nfs/dbraw/zinc/66/43/27/371664327.db2.gz PYBNUHRCVMGWPL-UHFFFAOYSA-N 0 0 238.247 0.768 40 5 BCBBRN O=[N+]([O-])c1cnc(Cl)nc1NCCO ZINC000038235197 372525843 /nfs/dbraw/zinc/52/58/43/372525843.db2.gz VFNRNEXVSUHKBV-UHFFFAOYSA-N 0 0 218.600 0.442 40 5 BCBBRN O=[N+]([O-])c1ccn(CCC2OCCO2)n1 ZINC000067796671 182954624 /nfs/dbraw/zinc/95/46/24/182954624.db2.gz ISHYNLFBYIDLCD-UHFFFAOYSA-N 0 0 213.193 0.554 40 5 BCBBRN O=c1ccn(Cc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1 ZINC000001703033 183003856 /nfs/dbraw/zinc/00/38/56/183003856.db2.gz BMTCZXDZXFKKMD-UHFFFAOYSA-N 0 0 247.210 0.493 40 5 BCBBRN O=c1c2ccccc2c2nc3[nH]onc-3nnc1=2 ZINC000100958923 384108852 /nfs/dbraw/zinc/10/88/52/384108852.db2.gz HWWRHRFOKDFZGM-UHFFFAOYSA-N 0 0 239.194 0.959 40 5 BCBBRN Cc1ccc([C@@H]([NH3+])C(=O)[O-])cc1[N+](=O)[O-] ZINC000199810379 384561569 /nfs/dbraw/zinc/56/15/69/384561569.db2.gz CADHYKIGVGHPAN-MRVPVSSYSA-N 0 0 210.189 0.988 40 5 BCBBRN CS(=O)(=O)C[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000095095244 385071171 /nfs/dbraw/zinc/07/11/71/385071171.db2.gz SPBKGSCWEBWNNZ-VIFPVBQESA-N 0 0 245.256 0.673 40 5 BCBBRN COC(=O)c1cc2nn(C)nc2c([N+](=O)[O-])c1 ZINC000218258076 385883242 /nfs/dbraw/zinc/88/32/42/385883242.db2.gz AUSRBFPWFCKWHL-UHFFFAOYSA-N 0 0 236.187 0.663 40 5 BCBBRN CN(c1ncccc1[N+](=O)[O-])S(C)(=O)=O ZINC000087493489 386474546 /nfs/dbraw/zinc/47/45/46/386474546.db2.gz JTPOERNLWWPURN-UHFFFAOYSA-N 0 0 231.233 0.386 40 5 BCBBRN O=C([O-])C[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000036722855 388257795 /nfs/dbraw/zinc/25/77/95/388257795.db2.gz BBAOKRNCQSAKAA-UHFFFAOYSA-N 0 0 210.189 0.769 40 5 BCBBRN Cn1nnnc1NCc1cccc([N+](=O)[O-])c1 ZINC000022109509 134959304 /nfs/dbraw/zinc/95/93/04/134959304.db2.gz KAFQHZHNKXQINK-UHFFFAOYSA-N 0 0 234.219 0.730 40 5 BCBBRN CCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000001529575 168250337 /nfs/dbraw/zinc/25/03/37/168250337.db2.gz UFAHZIUFPNSHSL-QMMMGPOBSA-O 0 0 218.273 0.489 40 5 endogenous,in-man BCBBRN CCOc1nn([C@@H](C)C(=O)OC)cc1[N+](=O)[O-] ZINC000253398894 411491582 /nfs/dbraw/zinc/49/15/82/411491582.db2.gz HURNCJIEMJBEBI-LURJTMIESA-N 0 0 243.219 0.924 40 5 BCBBRN CCNC(=O)c1c([N+](=O)[O-])c(C)nn1C ZINC000076556607 170100483 /nfs/dbraw/zinc/10/04/83/170100483.db2.gz NQDBVQODFPSYHR-UHFFFAOYSA-N 0 0 212.209 0.386 40 5 BCBBRN CCOC(=O)[C@H](CC)[C@](C)(O)C[N+](=O)[O-] ZINC000005467615 170272586 /nfs/dbraw/zinc/27/25/86/170272586.db2.gz POFPSRKAOLOFKX-IONNQARKSA-N 0 0 219.237 0.603 40 5 BCBBRN CCn1nc([N+](=O)[O-])cc1-c1nnc(N)s1 ZINC000408717597 411903961 /nfs/dbraw/zinc/90/39/61/411903961.db2.gz JQTWMPKYIOVDPQ-UHFFFAOYSA-N 0 0 240.248 0.912 40 5 BCBBRN CNC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000078545757 173311471 /nfs/dbraw/zinc/31/14/71/173311471.db2.gz DPMJQNUVNCPUFG-UHFFFAOYSA-N 0 0 225.160 0.863 40 5 BCBBRN COc1cc2c(c([N+](=O)[O-])c1)NC(=O)C2=O ZINC000004783365 175020197 /nfs/dbraw/zinc/02/01/97/175020197.db2.gz KFNPBOSYECQAHA-UHFFFAOYSA-N 0 0 222.156 0.738 40 5 BCBBRN COc1cccc([C@H]([NH3+])C(=O)[O-])c1[N+](=O)[O-] ZINC000072196352 175294486 /nfs/dbraw/zinc/29/44/86/175294486.db2.gz COYXMYINEKGECW-ZETCQYMHSA-N 0 0 226.188 0.688 40 5 BCBBRN C=C(C)C(=O)OCC[N+](C)(C)CCC(=O)[O-] ZINC000034283218 343267352 /nfs/dbraw/zinc/26/73/52/343267352.db2.gz CSWRCKVZMMKVDC-UHFFFAOYSA-O 0 0 230.284 0.657 40 5 BCBBRN Cc1nc(N2CC2)nc(N2CC2)c1[N+](=O)[O-] ZINC000004215762 180001473 /nfs/dbraw/zinc/00/14/73/180001473.db2.gz QMFATHWBIVVHPH-UHFFFAOYSA-N 0 0 221.220 0.333 40 5 BCBBRN NC(=O)CSc1ccc([N+](=O)[O-])cn1 ZINC000006756670 181240872 /nfs/dbraw/zinc/24/08/72/181240872.db2.gz WJRPKLJSHAJQBI-UHFFFAOYSA-N 0 0 213.218 0.567 40 5 BCBBRN NC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1 ZINC000045953427 181279733 /nfs/dbraw/zinc/27/97/33/181279733.db2.gz ASTWLUNEGHPCRN-ZETCQYMHSA-N 0 0 249.226 0.433 40 5 BCBBRN Cc1c(CNc2n[nH]cc2[N+](=O)[O-])cnn1C ZINC000006527544 359872852 /nfs/dbraw/zinc/87/28/52/359872852.db2.gz KAOIESOHQOCXRD-UHFFFAOYSA-N 0 0 236.235 0.972 40 5 BCBBRN Nn1cc(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000016399984 181822501 /nfs/dbraw/zinc/82/25/01/181822501.db2.gz KRAAGXQMUDRPBW-UHFFFAOYSA-N 0 0 205.177 0.567 40 5 BCBBRN Cn1c(=O)c([N+](=O)[O-])cc2cccnc21 ZINC000242722846 372286294 /nfs/dbraw/zinc/28/62/94/372286294.db2.gz XWYQNWHJMLVJEC-UHFFFAOYSA-N 0 0 205.173 0.842 40 5 BCBBRN O=[N+]([O-])c1cnn(CCC2OCCO2)c1 ZINC000067796666 383946597 /nfs/dbraw/zinc/94/65/97/383946597.db2.gz SLPJGDCIJSBQAU-UHFFFAOYSA-N 0 0 213.193 0.554 40 5 BCBBRN O=[N+]([O-])c1ccc(CN2CC(O)C2)cc1 ZINC000070917040 384464046 /nfs/dbraw/zinc/46/40/46/384464046.db2.gz UJEJTDCCIWWPBL-UHFFFAOYSA-N 0 0 208.217 0.771 40 5 BCBBRN Cn1cc([N+](=O)[O-])c(OCC(F)F)n1 ZINC000095098485 384829067 /nfs/dbraw/zinc/82/90/67/384829067.db2.gz KXTCMXNXQIJASR-UHFFFAOYSA-N 0 0 207.136 0.972 40 5 BCBBRN CCCc1nn(CCO)c(N)c1[N+](=O)[O-] ZINC000096527772 385271859 /nfs/dbraw/zinc/27/18/59/385271859.db2.gz XVTCYVLNYXZGRZ-UHFFFAOYSA-N 0 0 214.225 0.318 40 5 BCBBRN CC(C)c1nn(CCO)c(N)c1[N+](=O)[O-] ZINC000087418573 386266495 /nfs/dbraw/zinc/26/64/95/386266495.db2.gz GLXVNLUTZUOGGT-UHFFFAOYSA-N 0 0 214.225 0.489 40 5 BCBBRN CCOc1nn(CC(=O)OC)cc1[N+](=O)[O-] ZINC000253403765 388590048 /nfs/dbraw/zinc/59/00/48/388590048.db2.gz QKDYERKGXUNVHF-UHFFFAOYSA-N 0 0 229.192 0.363 40 5 BCBBRN NS(=O)(=O)c1cccc([N+](=O)[O-])c1F ZINC000116883856 388716722 /nfs/dbraw/zinc/71/67/22/388716722.db2.gz KQPBLNSGJJFTDN-UHFFFAOYSA-N 0 0 220.181 0.381 40 5 BCBBRN CCCCNC(=O)c1c([N+](=O)[O-])cnn1C ZINC000012396468 388718801 /nfs/dbraw/zinc/71/88/01/388718801.db2.gz SPRCVSUOAWWUSE-UHFFFAOYSA-N 0 0 226.236 0.858 40 5 BCBBRN CCOC(=O)Nc1cc(=O)c([N+](=O)[O-])c(N)[nH]1 ZINC000005479026 170243392 /nfs/dbraw/zinc/24/33/92/170243392.db2.gz OOQZAYBEVLRMEG-UHFFFAOYSA-N 0 0 242.191 0.434 40 5 BCBBRN CCn1ncc([N+](=O)[O-])c1-c1nnc(N)s1 ZINC000408717823 411903736 /nfs/dbraw/zinc/90/37/36/411903736.db2.gz WDJMVUQYIWPBCR-UHFFFAOYSA-N 0 0 240.248 0.912 40 5 BCBBRN Cn1ncc(-c2nnc(N)s2)c1[N+](=O)[O-] ZINC000408717582 411953952 /nfs/dbraw/zinc/95/39/52/411953952.db2.gz IVIHKRBNFTUDPY-UHFFFAOYSA-N 0 0 226.221 0.429 40 5 BCBBRN C[C@H]1CN1P1(=O)OCC(C)([N+](=O)[O-])CO1 ZINC000004962202 177279018 /nfs/dbraw/zinc/27/90/18/177279018.db2.gz HRHDTUXTJNZJNC-FGTHURKGSA-N 0 0 236.164 0.881 40 5 BCBBRN NNCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000199710889 398204289 /nfs/dbraw/zinc/20/42/89/398204289.db2.gz BJTNRTJTCRMCOH-UHFFFAOYSA-N 0 0 212.165 0.466 40 5 BCBBRN COC(=O)c1cc(OC)c(N)c([N+](=O)[O-])c1 ZINC000199822788 398207367 /nfs/dbraw/zinc/20/73/67/398207367.db2.gz YAONCULDIBQWOJ-UHFFFAOYSA-N 0 0 226.188 0.972 40 5 BCBBRN CN(C)C(=O)c1cc([N+](=O)[O-])ccc1CO ZINC000072209226 259316217 /nfs/dbraw/zinc/31/62/17/259316217.db2.gz ARVIXQOFXKOFKE-UHFFFAOYSA-N 0 0 224.216 0.789 40 5 BCBBRN Cn1c(=O)ccc2c1nc1ccccc1[n+]2[O-] ZINC000001587130 342704665 /nfs/dbraw/zinc/70/46/65/342704665.db2.gz HMVMAEFIELIWRE-UHFFFAOYSA-N 0 0 227.223 0.720 40 5 BCBBRN C[C@H]1NNC(=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001701996 187245038 /nfs/dbraw/zinc/24/50/38/187245038.db2.gz UCVOGOBPJUGZJL-MUWHJKNJSA-N 0 0 221.216 0.701 40 5 BCBBRN O=[N+]([O-])c1cnc2c(c1)=C(C(F)(F)F)CN=2 ZINC000409418544 344960316 /nfs/dbraw/zinc/96/03/16/344960316.db2.gz JMWDEINJHXOBHT-UHFFFAOYSA-N 0 0 231.133 0.336 40 5 BCBBRN Nc1c([N+](=O)[O-])nc(Cl)c2nncn21 ZINC000005812378 350883953 /nfs/dbraw/zinc/88/39/53/350883953.db2.gz ZFLXGYCPGIXCRA-UHFFFAOYSA-N 0 0 214.572 0.268 40 5 BCBBRN CC(=O)NC1=N[C@](C)([N+](=O)[O-])CS1 ZINC000004727088 187585971 /nfs/dbraw/zinc/58/59/71/187585971.db2.gz IWIDYCJWZVHUCE-ZCFIWIBFSA-N 0 0 203.223 0.218 40 5 BCBBRN CC(=O)Oc1nncc([N+](=O)[O-])c1OC(C)=O ZINC000217721697 188355205 /nfs/dbraw/zinc/35/52/05/188355205.db2.gz LIMJFWPZCZLUHW-UHFFFAOYSA-N 0 0 241.159 0.235 40 5 BCBBRN Cc1nnnn1Cc1ccc([N+](=O)[O-])cc1 ZINC000059488306 372190651 /nfs/dbraw/zinc/19/06/51/372190651.db2.gz UIJHDOKXWIVDCS-UHFFFAOYSA-N 0 0 219.204 0.938 40 5 BCBBRN CCCCc1nn(CCO)c(N)c1[N+](=O)[O-] ZINC000096527774 169027229 /nfs/dbraw/zinc/02/72/29/169027229.db2.gz JYNBHDWAHKZPMT-UHFFFAOYSA-N 0 0 228.252 0.708 40 5 BCBBRN c1c2ccccc2n2cnn3nnnc3c12 ZINC000001572605 383906048 /nfs/dbraw/zinc/90/60/48/383906048.db2.gz AUFMPWLMIBDHTA-UHFFFAOYSA-N 0 0 210.200 0.925 40 5 BCBBRN COC(=O)c1nn(CCF)cc1[N+](=O)[O-] ZINC000408717240 384353016 /nfs/dbraw/zinc/35/30/16/384353016.db2.gz XHGQOHLVPCVEPZ-UHFFFAOYSA-N 0 0 217.156 0.547 40 5 BCBBRN Nc1ccc([C@@H]2CNC(=O)C2)c([N+](=O)[O-])c1 ZINC000199777606 384545088 /nfs/dbraw/zinc/54/50/88/384545088.db2.gz UTLNRDKSYVQNGY-LURJTMIESA-N 0 0 221.216 0.781 40 5 BCBBRN CC(C)([N+](=O)[O-])C(C)([N+](=O)[O-])[N+](=O)[O-] ZINC000104037701 384793000 /nfs/dbraw/zinc/79/30/00/384793000.db2.gz PBTUMCNSHBZQLW-UHFFFAOYSA-N 0 0 207.142 0.311 40 5 BCBBRN CS(=O)(=O)C[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000095095243 385072019 /nfs/dbraw/zinc/07/20/19/385072019.db2.gz JWHMTLPMBPXJOP-SECBINFHSA-N 0 0 245.256 0.673 40 5 BCBBRN O=C1Cc2ccc([N+](=O)[O-])cc2C(=O)N1 ZINC000095760979 385110479 /nfs/dbraw/zinc/11/04/79/385110479.db2.gz ZMMZPBUDHFGBCQ-UHFFFAOYSA-N 0 0 206.157 0.407 40 5 BCBBRN CNc1cc(OC[C@H](O)CO)ccc1[N+](=O)[O-] ZINC000034751538 386263925 /nfs/dbraw/zinc/26/39/25/386263925.db2.gz CDRHDQOGKXFJSA-SSDOTTSWSA-N 0 0 242.231 0.369 40 5 BCBBRN Nc1nnnn1-c1cccc([N+](=O)[O-])c1 ZINC000016970470 388374304 /nfs/dbraw/zinc/37/43/04/388374304.db2.gz YDTLOZIXLQSLQE-UHFFFAOYSA-N 0 0 206.165 0.153 40 5 BCBBRN CCOc1nn([C@H](C)C(=O)OC)cc1[N+](=O)[O-] ZINC000253398896 388685827 /nfs/dbraw/zinc/68/58/27/388685827.db2.gz HURNCJIEMJBEBI-ZCFIWIBFSA-N 0 0 243.219 0.924 40 5 BCBBRN [NH3+]COc1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000012359058 388716581 /nfs/dbraw/zinc/71/65/81/388716581.db2.gz ZWKULSGOCVFVHI-UHFFFAOYSA-N 0 0 212.161 0.588 40 5 BCBBRN CCOC(=O)COc1ccc([N+](=O)[O-])cn1 ZINC000005585678 170229114 /nfs/dbraw/zinc/22/91/14/170229114.db2.gz KHWQMEYLAIAXFH-UHFFFAOYSA-N 0 0 226.188 0.932 40 5 BCBBRN CCOC(=O)Cn1nc([N+](=O)[O-])nc1C ZINC000003094856 170237819 /nfs/dbraw/zinc/23/78/19/170237819.db2.gz ZWEVGEBDFOTUKA-UHFFFAOYSA-N 0 0 214.181 0.058 40 5 BCBBRN Cn1ncc([N+](=O)[O-])c1-c1nnc(N)s1 ZINC000408717769 411955532 /nfs/dbraw/zinc/95/55/32/411955532.db2.gz SWOZTHZTXZPKIO-UHFFFAOYSA-N 0 0 226.221 0.429 40 5 BCBBRN CN(C)/C=C/c1nnc([N+](=O)[O-])s1 ZINC000073351350 172350705 /nfs/dbraw/zinc/35/07/05/172350705.db2.gz VMVKEXPTGFUUTD-ONEGZZNKSA-N 0 0 200.223 0.979 40 5 BCBBRN COc1cc([N+](=O)[O-])ccc1-n1nnnc1C ZINC000006505052 175018186 /nfs/dbraw/zinc/01/81/86/175018186.db2.gz TWOUYTWMZPIMRY-UHFFFAOYSA-N 0 0 235.203 0.888 40 5 BCBBRN Cc1ccn(Cn2cc([N+](=O)[O-])cn2)n1 ZINC000076494854 585176734 /nfs/dbraw/zinc/17/67/34/585176734.db2.gz XZAIYKRCDIDDLR-UHFFFAOYSA-N 0 0 207.193 0.802 40 5 BCBBRN Cn1c2nc3ccccc3nc2n(C)c(=O)c1=O ZINC000001717159 342710813 /nfs/dbraw/zinc/71/08/13/342710813.db2.gz HTKSUTVGZWBQRB-UHFFFAOYSA-N 0 0 242.238 0.180 40 5 BCBBRN Cn1cc([N+](=O)[O-])c(C(=O)N2CCCCC2)n1 ZINC000000055440 344097690 /nfs/dbraw/zinc/09/76/90/344097690.db2.gz HGRCCBKXBDNGPL-UHFFFAOYSA-N 0 0 238.247 0.954 40 5 BCBBRN O=[N+]([O-])c1cc2n[nH]nc2cc1[N+](=O)[O-] ZINC000004530104 347402975 /nfs/dbraw/zinc/40/29/75/347402975.db2.gz JPRYBINHZZTLIF-UHFFFAOYSA-N 0 0 209.121 0.774 40 5 BCBBRN O=c1[nH]c2c(cccc2[N+](=O)[O-])c(=O)o1 ZINC000021982305 188355470 /nfs/dbraw/zinc/35/54/70/188355470.db2.gz XKFUPFXKLACMEG-UHFFFAOYSA-N 0 0 208.129 0.390 40 5 BCBBRN O=c1[nH]c2cc(F)c([N+](=O)[O-])cc2[nH]c1=O ZINC000034062426 368322170 /nfs/dbraw/zinc/32/21/70/368322170.db2.gz MSVAVCLZHVHHLY-UHFFFAOYSA-N 0 0 225.135 0.264 40 5 BCBBRN O=[N+]([O-])c1ccc2c(c1)=N[C@H](c1cccnc1)N=2 ZINC000063152136 368335197 /nfs/dbraw/zinc/33/51/97/368335197.db2.gz OBATVZVHTWBBNE-GFCCVEGCSA-N 0 0 240.222 0.941 40 5 BCBBRN Nc1cc([N+](=O)[O-])c(CO)c([N+](=O)[O-])c1 ZINC000002529763 371572691 /nfs/dbraw/zinc/57/26/91/371572691.db2.gz DTEYAKYAIQIMOY-UHFFFAOYSA-N 0 0 213.149 0.578 40 5 BCBBRN COC(C)(Cn1cc([N+](=O)[O-])cn1)OC ZINC000067800443 383946942 /nfs/dbraw/zinc/94/69/42/383946942.db2.gz QOKMFFBBJICFIT-UHFFFAOYSA-N 0 0 215.209 0.800 40 5 BCBBRN C[C@@H]1Oc2ccc([N+](=O)[O-])nc2NC1=O ZINC000076750279 384060290 /nfs/dbraw/zinc/06/02/90/384060290.db2.gz AMZNFBGOBSQKFR-BYPYZUCNSA-N 0 0 209.161 0.709 40 5 BCBBRN CO[C@H]1CC[C@H](O)[C@H](/C=C/[N+](=O)[O-])C1 ZINC000005733824 384126682 /nfs/dbraw/zinc/12/66/82/384126682.db2.gz QYXZOFLIRWHLBP-HKMLNRKSSA-N 0 0 201.222 0.953 40 5 BCBBRN COC(=O)c1ccc(CO)c([N+](=O)[O-])c1 ZINC000044198609 384352617 /nfs/dbraw/zinc/35/26/17/384352617.db2.gz VJFYRPYYFMEHPF-UHFFFAOYSA-N 0 0 211.173 0.874 40 5 BCBBRN CCOC(=O)c1nn(CC)cc1[N+](=O)[O-] ZINC000148722426 384329137 /nfs/dbraw/zinc/32/91/37/384329137.db2.gz GFYIBUKNGZGYLW-UHFFFAOYSA-N 0 0 213.193 0.988 40 5 BCBBRN O=[N+]([O-])c1cnc2[nH]nc(Br)c2c1 ZINC000103522085 384779846 /nfs/dbraw/zinc/77/98/46/384779846.db2.gz GZNCANAWNGCTPR-GSVOUGTGSA-N 0 0 243.020 0.763 40 5 BCBBRN [NH3+][C@H](C(=O)[O-])c1cc([N+](=O)[O-])ccc1F ZINC000072196208 385051233 /nfs/dbraw/zinc/05/12/33/385051233.db2.gz DELDOAFYXJXETF-ZETCQYMHSA-N 0 0 214.152 0.818 40 5 BCBBRN O=Cc1cnn(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000005579972 385185189 /nfs/dbraw/zinc/18/51/89/385185189.db2.gz PAOQMARVSGBRKP-UHFFFAOYSA-N 0 0 218.172 0.988 40 5 BCBBRN CCOC(=O)c1cnc(N)c([N+](=O)[O-])c1 ZINC000079006923 170301424 /nfs/dbraw/zinc/30/14/24/170301424.db2.gz SAOCMXIYAPVORO-UHFFFAOYSA-N 0 0 211.177 0.749 40 5 BCBBRN Cn1nc(-c2nnc(N)s2)cc1[N+](=O)[O-] ZINC000408717606 411954790 /nfs/dbraw/zinc/95/47/90/411954790.db2.gz JZKZTCXFBWVBKJ-UHFFFAOYSA-N 0 0 226.221 0.429 40 5 BCBBRN CN(C)/C=C\c1nnc([N+](=O)[O-])s1 ZINC000104142913 172352670 /nfs/dbraw/zinc/35/26/70/172352670.db2.gz VMVKEXPTGFUUTD-ARJAWSKDSA-N 0 0 200.223 0.979 40 5 BCBBRN CN(C)C(=[NH2+])Nc1ncccc1[N+](=O)[O-] ZINC000225246387 172353751 /nfs/dbraw/zinc/35/37/51/172353751.db2.gz KOOQCXCUWXQBFN-UHFFFAOYSA-N 0 0 209.209 0.898 40 5 BCBBRN CO[C@@H]1CC[C@H](O)[C@H](/C=C/[N+](=O)[O-])C1 ZINC000005733823 174764968 /nfs/dbraw/zinc/76/49/68/174764968.db2.gz QYXZOFLIRWHLBP-CAFNPDQUSA-N 0 0 201.222 0.953 40 5 BCBBRN CCCCCCC(CO)(CO)[N+](=O)[O-] ZINC000003956701 519958577 /nfs/dbraw/zinc/95/85/77/519958577.db2.gz LCYDLGLFXRGMCV-UHFFFAOYSA-N 0 0 205.254 0.957 40 5 BCBBRN NNCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000084193958 527269995 /nfs/dbraw/zinc/26/99/95/527269995.db2.gz CZWFUCUINKBZGR-UHFFFAOYSA-N 0 0 212.165 0.466 40 5 BCBBRN O=[N+]([O-])c1ccccc1-n1nncc1CO ZINC000225766771 527396389 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372180992 /nfs/dbraw/zinc/18/09/92/372180992.db2.gz UAPQUOMPLVHDJP-DTWKUNHWSA-N 0 0 236.227 0.982 40 5 BCBBRN O=[N+]([O-])c1cc([N+](=O)[O-])c(CO)c([N+](=O)[O-])c1 ZINC000095696934 182924821 /nfs/dbraw/zinc/92/48/21/182924821.db2.gz IFNVWRBEJGYFNL-UHFFFAOYSA-N 0 0 243.131 0.904 40 5 BCBBRN O=[N+]([O-])c1ccc(-c2nn[nH]n2)c(F)c1 ZINC000040350589 182927754 /nfs/dbraw/zinc/92/77/54/182927754.db2.gz VRNHOEYFQWBLOV-UHFFFAOYSA-N 0 0 209.140 0.914 40 5 BCBBRN C[C@H]1Oc2ccc([N+](=O)[O-])nc2NC1=O ZINC000076750275 384060871 /nfs/dbraw/zinc/06/08/71/384060871.db2.gz AMZNFBGOBSQKFR-SCSAIBSYSA-N 0 0 209.161 0.709 40 5 BCBBRN C[C@]1(O)CC[C@@H](O)C[C@@H]1CC[N+](C)(C)[O-] ZINC000005495688 384118426 /nfs/dbraw/zinc/11/84/26/384118426.db2.gz OYIIBRVYRBWAJY-AXFHLTTASA-N 0 0 217.309 0.863 40 5 BCBBRN O=c1nnc(=O)c2[nH]c3ccccc3[nH]c1=2 ZINC000008642295 384206456 /nfs/dbraw/zinc/20/64/56/384206456.db2.gz GZMHVJBERKLXHN-UHFFFAOYSA-N 0 0 214.184 0.160 40 5 BCBBRN O=C([O-])C[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000036883052 387997124 /nfs/dbraw/zinc/99/71/24/387997124.db2.gz WNQZQOVOWAVAHI-UHFFFAOYSA-N 0 0 210.189 0.769 40 5 BCBBRN CCOc1nn(CCC(=O)OC)cc1[N+](=O)[O-] ZINC000253400859 388590014 /nfs/dbraw/zinc/59/00/14/388590014.db2.gz MBNFAUAPTYSEKG-UHFFFAOYSA-N 0 0 243.219 0.753 40 5 BCBBRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCO ZINC000001854833 398119046 /nfs/dbraw/zinc/11/90/46/398119046.db2.gz UUKLRRWTNBUSIX-ZZXKWVIFSA-N 0 0 236.227 0.717 40 5 BCBBRN CCN1CC[C@@H]2C[N+](C)([O-])CCN2C1=O ZINC000001730377 170013612 /nfs/dbraw/zinc/01/36/12/170013612.db2.gz WQQQYUBVAILWQW-CGCSKFHYSA-N 0 0 213.281 0.461 40 5 BCBBRN CCOC(=O)[C@@H](CC)[C@](C)(O)C[N+](=O)[O-] ZINC000005468466 170250881 /nfs/dbraw/zinc/25/08/81/170250881.db2.gz POFPSRKAOLOFKX-VXNVDRBHSA-N 0 0 219.237 0.603 40 5 BCBBRN CCOc1n[n+]([O-])c(Cl)cc1[N+](=O)[O-] ZINC000001566756 170602259 /nfs/dbraw/zinc/60/22/59/170602259.db2.gz QRZFQGWLAPXNDS-UHFFFAOYSA-N 0 0 219.584 0.675 40 5 BCBBRN CNC(=O)N=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1 ZINC000013284902 173211880 /nfs/dbraw/zinc/21/18/80/173211880.db2.gz XSGBKKUVKNYNJI-UHFFFAOYSA-N 0 0 235.203 0.644 40 5 BCBBRN CNC(=O)c1ccc([N+](=O)[O-])c(NC)c1 ZINC000054414378 173311458 /nfs/dbraw/zinc/31/14/58/173311458.db2.gz BMRJCALGAKPSJJ-UHFFFAOYSA-N 0 0 209.205 0.996 40 5 BCBBRN CNC(=O)c1ccc([N+](=O)[O-])cc1NC ZINC000238340761 173311512 /nfs/dbraw/zinc/31/15/12/173311512.db2.gz VCVPMEIIBYUZPM-UHFFFAOYSA-N 0 0 209.205 0.996 40 5 BCBBRN COc1cc([N+](=O)[O-])ccc1S(N)(=O)=O ZINC000032403391 175019035 /nfs/dbraw/zinc/01/90/35/175019035.db2.gz IDPBJHBJQTTZKI-UHFFFAOYSA-N 0 0 232.217 0.251 40 5 BCBBRN C[C@@H]1[C@H](C)N1C[C@H](O)Cn1ccnc1[N+](=O)[O-] ZINC000001607605 177417042 /nfs/dbraw/zinc/41/70/42/177417042.db2.gz VKUQQJFQNDTATQ-HFJXHZNHSA-N 0 0 240.263 0.245 40 5 in-vitro BCBBRN Cc1ccc2nnn3c(=N)nc(N)nc3c2c1 ZINC000008627791 491087194 /nfs/dbraw/zinc/08/71/94/491087194.db2.gz KJXYFDKLTGXJNA-UHFFFAOYSA-N 0 0 227.231 0.043 40 5 BCBBRN O=[N+]([O-])c1ccc(-n2nncc2CO)cc1 ZINC000142131264 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/nfs/dbraw/zinc/96/05/31/182960531.db2.gz VTVUUTRIYVAEND-UHFFFAOYSA-N 0 0 227.220 0.944 40 5 BCBBRN O=[N+]([O-])c1ccc([O-])c(-n2cnnc2)c1 ZINC000066111171 384063534 /nfs/dbraw/zinc/06/35/34/384063534.db2.gz LRBQQMWLYWBUJR-UHFFFAOYSA-N 0 0 206.161 0.881 40 5 BCBBRN NN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O ZINC000072232681 385122044 /nfs/dbraw/zinc/12/20/44/385122044.db2.gz OMFYWUYATYVBKV-UHFFFAOYSA-N 0 0 207.145 0.065 40 5 BCBBRN C[C@@H]1NNC(=O)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001701997 387472725 /nfs/dbraw/zinc/47/27/25/387472725.db2.gz UCVOGOBPJUGZJL-IMTBSYHQSA-N 0 0 221.216 0.701 40 5 BCBBRN NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1 ZINC000115412659 388694719 /nfs/dbraw/zinc/69/47/19/388694719.db2.gz XJDMLKHQXMWZQN-UHFFFAOYSA-N 0 0 220.181 0.381 40 5 BCBBRN CN1C(=O)N/C(=C/c2ccc([N+](=O)[O-])o2)C1=O ZINC000409193810 134820796 /nfs/dbraw/zinc/82/07/96/134820796.db2.gz LWZKJCMENJFAAQ-GQCTYLIASA-N 0 0 237.171 0.710 40 5 BCBBRN CNC(=S)n1c(C)ncc1[N+](=O)[O-] ZINC000016363358 173317858 /nfs/dbraw/zinc/31/78/58/173317858.db2.gz KQYDDCDESLOXAA-UHFFFAOYSA-N 0 0 200.223 0.452 40 5 BCBBRN COC[C@H](O)Cn1cc([N+](=O)[O-])nc1C ZINC000013282289 174600901 /nfs/dbraw/zinc/60/09/01/174600901.db2.gz JXMRDOOWRDWKJG-SSDOTTSWSA-N 0 0 215.209 0.107 40 5 BCBBRN COc1cccc([C@@H]([NH3+])C(=O)[O-])c1[N+](=O)[O-] ZINC000199810020 175288984 /nfs/dbraw/zinc/28/89/84/175288984.db2.gz COYXMYINEKGECW-SSDOTTSWSA-N 0 0 226.188 0.688 40 5 BCBBRN CNC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005250789 136215097 /nfs/dbraw/zinc/21/50/97/136215097.db2.gz NZOXWECYJDNSRB-UHFFFAOYSA-N 0 0 223.188 0.279 40 5 BCBBRN O=C([O-])[C@@H]1Cc2ccc([N+](=O)[O-])cc2C[NH2+]1 ZINC000034416164 346268071 /nfs/dbraw/zinc/26/80/71/346268071.db2.gz DUNHNFQEXKIPND-VIFPVBQESA-N 0 0 222.200 0.694 40 5 BCBBRN O=[N+]([O-])C1=C[C@@H]2NSN[C@H]2c2nsnc21 ZINC000005382419 346615625 /nfs/dbraw/zinc/61/56/25/346615625.db2.gz OXLXAZUXEVCWBI-ZAFYKAAXSA-N 0 0 243.273 0.335 40 5 BCBBRN NC(=O)NOCc1cccc([N+](=O)[O-])c1 ZINC000001714503 181261037 /nfs/dbraw/zinc/26/10/37/181261037.db2.gz MGSHXJQWMVRTIE-UHFFFAOYSA-N 0 0 211.177 0.695 40 5 BCBBRN NC(=O)[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1 ZINC000045953425 181266398 /nfs/dbraw/zinc/26/63/98/181266398.db2.gz ASTWLUNEGHPCRN-SSDOTTSWSA-N 0 0 249.226 0.433 40 5 BCBBRN CN(C)c1ncc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000019537585 356889797 /nfs/dbraw/zinc/88/97/97/356889797.db2.gz HSOJXWZUIUMDCS-UHFFFAOYSA-N 0 0 212.165 0.964 40 5 BCBBRN O=c1c[n+](-c2cccc([N+](=O)[O-])c2)[n-]o1 ZINC000006535055 359936172 /nfs/dbraw/zinc/93/61/72/359936172.db2.gz CEDUMPWAGWHKCT-UHFFFAOYSA-O 0 0 208.153 0.153 40 5 BCBBRN CCn1cc([N+](=O)[O-])cc(C(C)=O)c1=O ZINC000072220787 259530254 /nfs/dbraw/zinc/53/02/54/259530254.db2.gz HYZQRKWBALHQHI-UHFFFAOYSA-N 0 0 210.189 0.979 40 5 BCBBRN NN=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 ZINC000005387429 181520870 /nfs/dbraw/zinc/52/08/70/181520870.db2.gz JMGVADSLMBYDLQ-UHFFFAOYSA-N 0 0 238.163 0.665 40 5 BCBBRN O=[N+]([O-])c1ccc2c(c1)OC[C@@H](CO)O2 ZINC000039276719 182941055 /nfs/dbraw/zinc/94/10/55/182941055.db2.gz QSRIKCXVBZGOJP-SSDOTTSWSA-N 0 0 211.173 0.727 40 5 BCBBRN [NH3+]C[C@H](C(=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000044196533 384349031 /nfs/dbraw/zinc/34/90/31/384349031.db2.gz KABVBULYAZTSON-QMMMGPOBSA-N 0 0 210.189 0.722 40 5 BCBBRN Cc1ccc([C@H]([NH3+])C(=O)[O-])cc1[N+](=O)[O-] ZINC000072196157 384454397 /nfs/dbraw/zinc/45/43/97/384454397.db2.gz CADHYKIGVGHPAN-QMMMGPOBSA-N 0 0 210.189 0.988 40 5 BCBBRN Nc1ncn2c(n1)nc(=O)c1ccccc12 ZINC000019819810 384542088 /nfs/dbraw/zinc/54/20/88/384542088.db2.gz QDBCWDURFINQMG-UHFFFAOYSA-N 0 0 213.200 0.220 40 5 BCBBRN O=[N+]([O-])c1cccnc1N1CC[C@H](CO)C1 ZINC000051886291 384700895 /nfs/dbraw/zinc/70/08/95/384700895.db2.gz BOLXNEAVLLPMDD-QMMMGPOBSA-N 0 0 223.232 0.808 40 5 BCBBRN COC(=O)c1nn(C(F)F)cc1[N+](=O)[O-] ZINC000408717012 384703829 /nfs/dbraw/zinc/70/38/29/384703829.db2.gz UUJRQCMAGPQIMI-UHFFFAOYSA-N 0 0 221.119 0.973 40 5 BCBBRN O=c1[n-]c(=O)c([N+](=O)[O-])c(Nc2ccccc2)[nH]1 ZINC000006575455 387217685 /nfs/dbraw/zinc/21/76/85/387217685.db2.gz VNKWKVWBKYIBNE-UHFFFAOYSA-N 0 0 248.198 0.715 40 5 BCBBRN COc1c(F)cc(C(N)=O)cc1[N+](=O)[O-] ZINC000057351194 388357733 /nfs/dbraw/zinc/35/77/33/388357733.db2.gz UENVWBZBBHSQQL-UHFFFAOYSA-N 0 0 214.152 0.841 40 5 BCBBRN C[C@]([NH3+])(C(=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000039169455 388408410 /nfs/dbraw/zinc/40/84/10/388408410.db2.gz UIJNYEJEBZVADD-SECBINFHSA-N 0 0 210.189 0.853 40 5 BCBBRN O=[N+]([O-])c1ccn(CCC2OCCCO2)n1 ZINC000067800423 388700444 /nfs/dbraw/zinc/70/04/44/388700444.db2.gz RGLFJMYDQJRZQR-UHFFFAOYSA-N 0 0 227.220 0.944 40 5 BCBBRN CC(=O)NC[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000002515938 388840389 /nfs/dbraw/zinc/84/03/89/388840389.db2.gz HYBXLDUPXUPJQQ-SNVBAGLBSA-N 0 0 224.216 0.764 40 5 BCBBRN CCN1CC[C@H]2C[N+](C)([O-])CCN2C1=O ZINC000001730375 170023332 /nfs/dbraw/zinc/02/33/32/170023332.db2.gz WQQQYUBVAILWQW-LLTODGECSA-N 0 0 213.281 0.461 40 5 BCBBRN CCn1nc([N+](=O)[O-])nc1Br ZINC000057341290 172250531 /nfs/dbraw/zinc/25/05/31/172250531.db2.gz VPPKSWSGTPWMLX-UHFFFAOYSA-N 0 0 221.014 0.969 40 5 BCBBRN COCCCNc1nn(C)cc1[N+](=O)[O-] ZINC000095098527 174253543 /nfs/dbraw/zinc/25/35/43/174253543.db2.gz BYKCSOJLAWVEDE-UHFFFAOYSA-N 0 0 214.225 0.777 40 5 BCBBRN CS(=O)(=O)C[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000095095245 175424753 /nfs/dbraw/zinc/42/47/53/175424753.db2.gz SPBKGSCWEBWNNZ-SECBINFHSA-N 0 0 245.256 0.673 40 5 BCBBRN