smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])/C=C/C(Cl)(Cl)Cl 5500611 534878338 /nfs/dbraw/zinc/87/83/38/534878338.db2.gz WFDXHJPDAZMBMW-OWOJBTEDSA-N 0 0 190.413 2.147 40 5 AEBBRN O=[N+]([O-])c1c[nH]c2cc(F)c(F)cc12 675068646 537779559 /nfs/dbraw/zinc/77/95/59/537779559.db2.gz RINNYXGZXYYHFH-UHFFFAOYSA-N 0 0 198.128 2.354 40 5 AEBBRN O=[N+]([O-])c1cccc2c1ccn2CF 685936430 537814601 /nfs/dbraw/zinc/81/46/01/537814601.db2.gz XGNCVNCSHMHJEE-UHFFFAOYSA-N 0 0 194.165 2.477 40 5 AEBBRN [O-][n+]1cccc2ccc3cccnc3c21 5933838 560203791 /nfs/dbraw/zinc/20/37/91/560203791.db2.gz OFEFUDKSXOZQFL-UHFFFAOYSA-N 0 0 196.209 2.021 40 5 in-vitro AEBBRN O=[N+]([O-])c1ccccc1CF 34189766 1169070979 /nfs/dbraw/zinc/07/09/79/1169070979.db2.gz CISRHMUOOJKICE-UHFFFAOYSA-N 0 0 155.128 2.064 40 5 AEBBRN CCC(O)c1cccc([N+](=O)[O-])c1 1560407707 1170662680 /nfs/dbraw/zinc/66/26/80/1170662680.db2.gz WZFKPMPABLOXJK-UHFFFAOYSA-N 0 0 180.183 2.257 40 5 AEBBRN O=[N+]([O-])c1ccccc1C1=NCCC1 1772715300 1170979861 /nfs/dbraw/zinc/97/98/61/1170979861.db2.gz ROOZNCRQVNSQQT-UHFFFAOYSA-N 0 0 190.202 2.178 40 5 AEBBRN Cc1cc([N+](=O)[O-])c2c(c1O)CCC2 39114872 571892171 /nfs/dbraw/zinc/89/21/71/571892171.db2.gz BJMAIIRQVRRZMF-UHFFFAOYSA-N 0 0 193.202 2.098 40 5 AEBBRN O=[N+]([O-])c1ccc2csnc2c1 39192160 1188767655 /nfs/dbraw/zinc/76/76/55/1188767655.db2.gz BOFCVHQQACRTKT-UHFFFAOYSA-N 0 0 180.188 2.205 40 5 AEBBRN O=[N+]([O-])c1cc2c(nc1Cl)CCC2 96510610 325613249 /nfs/dbraw/zinc/61/32/49/325613249.db2.gz FBUFUDGOWPDHBR-UHFFFAOYSA-N 0 0 198.609 2.132 40 5 AEBBRN Cc1ncn(C2CCCC2)c1[N+](=O)[O-] 408716424 133441691 /nfs/dbraw/zinc/44/16/91/133441691.db2.gz MUUUNCHXUMWBJW-UHFFFAOYSA-N 0 0 195.222 2.215 40 5 AEBBRN CCCC(CCC)[N+](=O)[O-] 1666931 342955563 /nfs/dbraw/zinc/95/55/63/342955563.db2.gz VLLMCHZIPCTRHD-UHFFFAOYSA-N 0 0 145.202 2.232 40 5 AEBBRN Cc1cc([N+](=O)[O-])ccc1N=O 5105996 342998792 /nfs/dbraw/zinc/99/87/92/342998792.db2.gz BJYRPJHNDONQKN-UHFFFAOYSA-N 0 0 166.136 2.301 40 5 AEBBRN Cc1cc([N+](=O)[O-])c2ccccc2n1 14983225 343040649 /nfs/dbraw/zinc/04/06/49/343040649.db2.gz VPADYBIJEXXKLO-UHFFFAOYSA-N 0 0 188.186 2.451 40 5 AEBBRN Cc1nc2ccccc2cc1[N+](=O)[O-] 14983223 343040654 /nfs/dbraw/zinc/04/06/54/343040654.db2.gz CZWHVUCAESEVTE-UHFFFAOYSA-N 0 0 188.186 2.451 40 5 AEBBRN Cc1cc([N+](=O)[O-])nc2ccccc12 14983228 343040660 /nfs/dbraw/zinc/04/06/60/343040660.db2.gz QLZSVHOYRWNAIV-UHFFFAOYSA-N 0 0 188.186 2.451 40 5 AEBBRN CCN(C)c1ccc([N+](=O)[O-])cc1 32204882 343100864 /nfs/dbraw/zinc/10/08/64/343100864.db2.gz IOGXWDULLFRVFZ-UHFFFAOYSA-N 0 0 180.207 2.051 40 5 AEBBRN Cc1ccc([N+](=O)[O-])c2ncccc12 33950279 343108144 /nfs/dbraw/zinc/10/81/44/343108144.db2.gz PJUFTRGYNSXIDE-UHFFFAOYSA-N 0 0 188.186 2.451 40 5 AEBBRN Cc1c([N+](=O)[O-])ccc2ncccc12 39214250 343206543 /nfs/dbraw/zinc/20/65/43/343206543.db2.gz FLXLJDXYCHLQFQ-UHFFFAOYSA-N 0 0 188.186 2.451 40 5 AEBBRN CC(C)c1cc(N)c(O)c([N+](=O)[O-])c1 73642794 343571138 /nfs/dbraw/zinc/57/11/38/343571138.db2.gz IGUDZAQCWVGVBZ-UHFFFAOYSA-N 0 0 196.206 2.006 40 5 AEBBRN Cc1c(N(C)C)ccc([N+](=O)[O-])c1C 96316037 343695966 /nfs/dbraw/zinc/69/59/66/343695966.db2.gz GQEWZWNWYPFLQR-UHFFFAOYSA-N 0 0 194.234 2.278 40 5 AEBBRN C/C(=C/C1CCCC1)[N+](=O)[O-] 1675325 166048321 /nfs/dbraw/zinc/04/83/21/166048321.db2.gz URLJJQLKYKXNID-SREVYHEPSA-N 0 0 155.197 2.357 40 5 AEBBRN C/C(=C\C1CCCC1)[N+](=O)[O-] 4801994 166049212 /nfs/dbraw/zinc/04/92/12/166049212.db2.gz URLJJQLKYKXNID-VOTSOKGWSA-N 0 0 155.197 2.357 40 5 AEBBRN C/C(=C/c1ccc(F)cc1)[N+](=O)[O-] 101354 166049781 /nfs/dbraw/zinc/04/97/81/166049781.db2.gz VOAXWARMFBBINZ-SREVYHEPSA-N 0 0 181.166 2.463 40 5 AEBBRN C/C(=C\c1ccc(O)cc1)[N+](=O)[O-] 5085466 166050761 /nfs/dbraw/zinc/05/07/61/166050761.db2.gz PWVYGCHRAHNBFI-VOTSOKGWSA-N 0 0 179.175 2.030 40 5 AEBBRN C=Cc1ccc(OC)c([N+](=O)[O-])c1 1685737 166222368 /nfs/dbraw/zinc/22/23/68/166222368.db2.gz YDBZZPGFKSOBNU-UHFFFAOYSA-N 0 0 179.175 2.246 40 5 AEBBRN CC(=O)CCc1cccc([N+](=O)[O-])c1 1592621 166245155 /nfs/dbraw/zinc/24/51/55/166245155.db2.gz VYVUFYWGUYOWTO-UHFFFAOYSA-N 0 0 193.202 2.116 40 5 AEBBRN CC(=O)[C@@H]1CCCC[C@@H]1/C=C/[N+](=O)[O-] 5712598 166300683 /nfs/dbraw/zinc/30/06/83/166300683.db2.gz XTHPQJZNZALQTH-YJOJJWFDSA-N 0 0 197.234 2.172 40 5 AEBBRN CC(=O)[C@H]1CCCC[C@@H]1/C=C/[N+](=O)[O-] 5712810 166308336 /nfs/dbraw/zinc/30/83/36/166308336.db2.gz XTHPQJZNZALQTH-UHHSMLKOSA-N 0 0 197.234 2.172 40 5 AEBBRN CC(=O)c1cc(F)cc([N+](=O)[O-])c1C 71790058 166318685 /nfs/dbraw/zinc/31/86/85/166318685.db2.gz RNJDBIDHNPTLQV-UHFFFAOYSA-N 0 0 197.165 2.245 40 5 AEBBRN CC(=O)c1ccc([N+](=O)[O-])c(Cl)c1 38866600 166324863 /nfs/dbraw/zinc/32/48/63/166324863.db2.gz GLWASYDLRWSDQJ-UHFFFAOYSA-N 0 0 199.593 2.451 40 5 AEBBRN CC(=O)c1cccc(C)c1[N+](=O)[O-] 2556135 166328776 /nfs/dbraw/zinc/32/87/76/166328776.db2.gz DUCHUNIEWUJFKM-UHFFFAOYSA-N 0 0 179.175 2.106 40 5 AEBBRN CC(C)(C)CC(C)(C)[N+](=O)[O-] 1666937 166350001 /nfs/dbraw/zinc/35/00/01/166350001.db2.gz CUEFTLGHWYSCTO-UHFFFAOYSA-N 0 0 159.229 2.478 40 5 AEBBRN CC(C)(C)NC1=C([N+](=O)[O-])CCCC1 1584370 166363177 /nfs/dbraw/zinc/36/31/77/166363177.db2.gz KBWMCNWPCRYIIO-UHFFFAOYSA-N 0 0 198.266 2.437 40 5 AEBBRN CC(C)(C)Oc1ccc([N+](=O)[O-])cn1 34337745 166373953 /nfs/dbraw/zinc/37/39/53/166373953.db2.gz GFVZPYNNDUUGJP-UHFFFAOYSA-N 0 0 196.206 2.167 40 5 AEBBRN CC(C)(C)c1c(N)cccc1[N+](=O)[O-] 346018 166381212 /nfs/dbraw/zinc/38/12/12/166381212.db2.gz PFYKLNWXXNQPQA-UHFFFAOYSA-N 0 0 194.234 2.475 40 5 AEBBRN CC(C)(C)c1cc(N)ccc1[N+](=O)[O-] 4087050 166383902 /nfs/dbraw/zinc/38/39/02/166383902.db2.gz DVMHPTQYUHBVDY-UHFFFAOYSA-N 0 0 194.234 2.475 40 5 AEBBRN CC(C)(C)c1cc([N+](=O)[O-])ccc1N 4087055 166384822 /nfs/dbraw/zinc/38/48/22/166384822.db2.gz NLKJERRQFXNBFM-UHFFFAOYSA-N 0 0 194.234 2.475 40 5 AEBBRN CC(C)(CNc1ccccc1)[N+](=O)[O-] 1759100 166396127 /nfs/dbraw/zinc/39/61/27/166396127.db2.gz VXMCOYAYZHUGIT-UHFFFAOYSA-N 0 0 194.234 2.154 40 5 AEBBRN CC(C)[C@@H](O)c1cccc([N+](=O)[O-])c1 76494899 166584171 /nfs/dbraw/zinc/58/41/71/166584171.db2.gz YYAVHSUFETXSJL-SNVBAGLBSA-N 0 0 195.218 2.284 40 5 AEBBRN CC(C)c1cc(F)cc([N+](=O)[O-])c1N 256028109 166627774 /nfs/dbraw/zinc/62/77/74/166627774.db2.gz UJOMKEJGFZZFTN-UHFFFAOYSA-N 0 0 198.197 2.440 40 5 AEBBRN CCC(CC)n1cc([N+](=O)[O-])cn1 67799360 166799287 /nfs/dbraw/zinc/79/92/87/166799287.db2.gz UHPBXHJEKVYDKB-UHFFFAOYSA-N 0 0 183.211 2.152 40 5 AEBBRN CCC[C@@H](C)n1cc([N+](=O)[O-])cn1 71978645 167037728 /nfs/dbraw/zinc/03/77/28/167037728.db2.gz WYQQYZLVSOSLDE-SSDOTTSWSA-N 0 0 183.211 2.152 40 5 AEBBRN CCC[C@@H](C)n1ccc([N+](=O)[O-])n1 67799298 167039206 /nfs/dbraw/zinc/03/92/06/167039206.db2.gz GIUGJFYUNXUHBU-SSDOTTSWSA-N 0 0 183.211 2.152 40 5 AEBBRN CCC[C@H](C)n1ccc([N+](=O)[O-])n1 67799301 167074409 /nfs/dbraw/zinc/07/44/09/167074409.db2.gz GIUGJFYUNXUHBU-ZETCQYMHSA-N 0 0 183.211 2.152 40 5 AEBBRN CCC[C@H](C)n1cc([N+](=O)[O-])cn1 71978646 167074523 /nfs/dbraw/zinc/07/45/23/167074523.db2.gz WYQQYZLVSOSLDE-ZETCQYMHSA-N 0 0 183.211 2.152 40 5 AEBBRN CCCc1ccc(N)cc1[N+](=O)[O-] 345929 167102691 /nfs/dbraw/zinc/10/26/91/167102691.db2.gz YJXYKDQEOIPVBD-UHFFFAOYSA-N 0 0 180.207 2.130 40 5 AEBBRN CCCc1ccc(N)c([N+](=O)[O-])c1 15020216 167103072 /nfs/dbraw/zinc/10/30/72/167103072.db2.gz UACSJWZBISFLIW-UHFFFAOYSA-N 0 0 180.207 2.130 40 5 AEBBRN CCCn1nc(C2CC2)cc1[N+](=O)[O-] 12398089 167122166 /nfs/dbraw/zinc/12/21/66/167122166.db2.gz AJUOVYLQYVZVMP-UHFFFAOYSA-N 0 0 195.222 2.079 40 5 AEBBRN CCNc1cccc([N+](=O)[O-])c1 5312186 167311003 /nfs/dbraw/zinc/31/10/03/167311003.db2.gz HTVZQOWXJLNSFO-UHFFFAOYSA-N 0 0 166.180 2.027 40 5 AEBBRN CCOc1cc([N+](=O)[O-])ccc1NC 96316060 167413517 /nfs/dbraw/zinc/41/35/17/167413517.db2.gz KURDHIGIEPPMTE-UHFFFAOYSA-N 0 0 196.206 2.035 40 5 AEBBRN CCOc1ccccc1/C=C/[N+](=O)[O-] 1687851 167425153 /nfs/dbraw/zinc/42/51/53/167425153.db2.gz JDHDLWAVJFXTON-BQYQJAHWSA-N 0 0 193.202 2.333 40 5 AEBBRN CC[C@@]1([N+](=O)[O-])C[C@@H]2C=C[C@H]1C2 4921478 167584823 /nfs/dbraw/zinc/58/48/23/167584823.db2.gz NYZGRNLYVHILAU-HRDYMLBCSA-N 0 0 167.208 2.008 40 5 in-vitro AEBBRN CCc1ccc([N+](=O)[O-])c(CC)c1N 95080166 167743638 /nfs/dbraw/zinc/74/36/38/167743638.db2.gz SNRRMXALZAFEHT-UHFFFAOYSA-N 0 0 194.234 2.302 40 5 AEBBRN CNc1c(C)cc([N+](=O)[O-])cc1C 59190132 168062646 /nfs/dbraw/zinc/06/26/46/168062646.db2.gz OJZSIHMWQJMHFS-UHFFFAOYSA-N 0 0 180.207 2.253 40 5 AEBBRN COc1c([N+](=O)[O-])ccc(F)c1C 97447190 168227200 /nfs/dbraw/zinc/22/72/00/168227200.db2.gz SZVYCCRGBJFVDA-UHFFFAOYSA-N 0 0 185.154 2.051 40 5 AEBBRN COc1cc([N+](=O)[O-])ccc1SC 32234363 168240827 /nfs/dbraw/zinc/24/08/27/168240827.db2.gz JLUUUVWUQOOLLC-UHFFFAOYSA-N 0 0 199.231 2.325 40 5 AEBBRN COc1ccc(/C=C/[N+](=O)[O-])cc1C 566624 168244113 /nfs/dbraw/zinc/24/41/13/168244113.db2.gz LAMXEJOXLDYCDS-AATRIKPKSA-N 0 0 193.202 2.251 40 5 AEBBRN COc1cccc2[nH]cc([N+](=O)[O-])c12 34867376 168272362 /nfs/dbraw/zinc/27/23/62/168272362.db2.gz QAVPABKRVPRADC-UHFFFAOYSA-N 0 0 192.174 2.085 40 5 AEBBRN COc1ccccc1/C=C(/C)[N+](=O)[O-] 5411945 168276715 /nfs/dbraw/zinc/27/67/15/168276715.db2.gz OFYVONMDKJKATB-FPLPWBNLSA-N 0 0 193.202 2.333 40 5 AEBBRN C[C@@H](Cc1ccc(F)cc1)[N+](=O)[O-] 95863047 168351918 /nfs/dbraw/zinc/35/19/18/168351918.db2.gz BOFIUSOZBQKURU-ZETCQYMHSA-N 0 0 183.182 2.033 40 5 AEBBRN Cc1[nH]c2ccccc2c1[N+](=O)[O-] 35287655 168699231 /nfs/dbraw/zinc/69/92/31/168699231.db2.gz TUTUZMZYSZMLBL-UHFFFAOYSA-N 0 0 176.175 2.385 40 5 AEBBRN Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1N 4824603 168706704 /nfs/dbraw/zinc/70/67/04/168706704.db2.gz HALLPDRKHGFBAB-UHFFFAOYSA-N 0 0 194.234 2.411 40 5 AEBBRN Cc1c(F)cc(F)c([N+](=O)[O-])c1F 60125079 168712412 /nfs/dbraw/zinc/71/24/12/168712412.db2.gz OCVQTKVLCRLWAY-UHFFFAOYSA-N 0 0 191.108 2.321 40 5 AEBBRN Cc1c[nH]c2cccc([N+](=O)[O-])c12 5378558 168720211 /nfs/dbraw/zinc/72/02/11/168720211.db2.gz JSMHPFAGQBYKJS-UHFFFAOYSA-N 0 0 176.175 2.385 40 5 AEBBRN Cc1cc(F)c(C)c([N+](=O)[O-])c1 44713430 168760687 /nfs/dbraw/zinc/76/06/87/168760687.db2.gz FYWMXGMQKUXQHG-UHFFFAOYSA-N 0 0 169.155 2.351 40 5 in-vitro AEBBRN Cc1cc(N)c(C)c([N+](=O)[O-])c1C 345901 168764426 /nfs/dbraw/zinc/76/44/26/168764426.db2.gz JBAZTQHUQJNKTJ-UHFFFAOYSA-N 0 0 180.207 2.102 40 5 AEBBRN Cc1cc([N+](=O)[O-])c2ncccc2c1 1621043 168782953 /nfs/dbraw/zinc/78/29/53/168782953.db2.gz APXIIWAJZKHFIV-UHFFFAOYSA-N 0 0 188.186 2.451 40 5 AEBBRN Cc1cc([N+](=O)[O-])c2[nH]ccc2c1 37632503 168783199 /nfs/dbraw/zinc/78/31/99/168783199.db2.gz GWNRCDPHHKVJTP-UHFFFAOYSA-N 0 0 176.175 2.385 40 5 AEBBRN Cc1cc([N+](=O)[O-])cc2ncoc12 216750513 168784486 /nfs/dbraw/zinc/78/44/86/168784486.db2.gz JMXKPJUBHMMFSX-UHFFFAOYSA-N 0 0 178.147 2.044 40 5 AEBBRN Cc1cc2ccc([N+](=O)[O-])cn2c1 1607733 168789641 /nfs/dbraw/zinc/78/96/41/168789641.db2.gz MAZOIJIDRZDDKK-UHFFFAOYSA-N 0 0 176.175 2.156 40 5 AEBBRN Cc1ccc(NC2CC2)cc1[N+](=O)[O-] 61700662 168825458 /nfs/dbraw/zinc/82/54/58/168825458.db2.gz ZGBBDQZUPKGWLW-UHFFFAOYSA-N 0 0 192.218 2.478 40 5 AEBBRN Cc1ccc([N+](=O)[O-])cc1NC1CC1 53734366 168845110 /nfs/dbraw/zinc/84/51/10/168845110.db2.gz CZMKVONAHSDGJG-UHFFFAOYSA-N 0 0 192.218 2.478 40 5 AEBBRN Cc1ccc([N+](=O)[O-])cc1CF 98179662 168845358 /nfs/dbraw/zinc/84/53/58/168845358.db2.gz HQCCNUDYTGZWNG-UHFFFAOYSA-N 0 0 169.155 2.373 40 5 AEBBRN Cc1nc2ccc(C)c([N+](=O)[O-])c2[nH]1 5885207 168952771 /nfs/dbraw/zinc/95/27/71/168952771.db2.gz ZDKNXWAFKNYXFI-UHFFFAOYSA-N 0 0 191.190 2.088 40 5 AEBBRN Nc1c([N+](=O)[O-])ccc2c1CCCC2 8764145 169282607 /nfs/dbraw/zinc/28/26/07/169282607.db2.gz ZJEQNBOTNDJVNE-UHFFFAOYSA-N 0 0 192.218 2.056 40 5 AEBBRN N=c1c2ccccc2cc2ccccn12 1870602 169284535 /nfs/dbraw/zinc/28/45/35/169284535.db2.gz QSEOMKGSHXVTNC-UHFFFAOYSA-O 0 0 195.245 2.161 40 5 AEBBRN Nc1cc2ncccc2c2ncccc12 4830690 169288424 /nfs/dbraw/zinc/28/84/24/169288424.db2.gz QGHBJBNEKVWDKS-UHFFFAOYSA-N 0 0 195.225 2.365 40 5 AEBBRN Nc1ccc([N+](=O)[O-])c2c1CCCC2 71404327 169294167 /nfs/dbraw/zinc/29/41/67/169294167.db2.gz XLIJWXXMBCYZET-UHFFFAOYSA-N 0 0 192.218 2.056 40 5 AEBBRN Nc1ccc2c(ccc3cccnc32)n1 19801128 169294850 /nfs/dbraw/zinc/29/48/50/169294850.db2.gz LYGFYMFCTYDVBQ-UHFFFAOYSA-N 0 0 195.225 2.365 40 5 AEBBRN Nc1cccc2cccc([N+](=O)[O-])c12 335298 169297321 /nfs/dbraw/zinc/29/73/21/169297321.db2.gz SOOKWSYBWVCXEB-UHFFFAOYSA-N 0 0 188.186 2.330 40 5 AEBBRN Nc1cccc2nc3ccccc3nc12 31302711 169297675 /nfs/dbraw/zinc/29/76/75/169297675.db2.gz QWUFXJHVFNRNCU-UHFFFAOYSA-N 0 0 195.225 2.365 40 5 AEBBRN O=C1CCCc2cccc([N+](=O)[O-])c21 39369617 169372806 /nfs/dbraw/zinc/37/28/06/169372806.db2.gz UKKCVYLILLBOTM-UHFFFAOYSA-N 0 0 191.186 2.114 40 5 AEBBRN O=[N+]([O-])/C=C\c1cccc(F)c1 5493351 169412667 /nfs/dbraw/zinc/41/26/67/169412667.db2.gz NOXNBNYWEWJUTM-PLNGDYQASA-N 0 0 167.139 2.073 40 5 AEBBRN O=[N+]([O-])c1ccc([C@@H]2N=CN=N2)cc1 5769049 169413670 /nfs/dbraw/zinc/41/36/70/169413670.db2.gz MXMTZFGAGBVWPG-MRVPVSSYSA-N 0 0 190.162 2.088 40 5 AEBBRN O=[N+]([O-])c1cccc2c(O)cccc12 1675748 169413979 /nfs/dbraw/zinc/41/39/79/169413979.db2.gz RIXNIZKEKXPLIT-UHFFFAOYSA-N 0 0 189.170 2.454 40 5 AEBBRN O=[N+]([O-])c1ccc2sncc2c1 3643587 169414047 /nfs/dbraw/zinc/41/40/47/169414047.db2.gz AUYJMVMBVRSCMW-UHFFFAOYSA-N 0 0 180.188 2.205 40 5 AEBBRN O=[N+]([O-])c1ccccc1-c1cocn1 82046596 169414135 /nfs/dbraw/zinc/41/41/35/169414135.db2.gz DGQGIMSTNHUPGW-UHFFFAOYSA-N 0 0 190.158 2.250 40 5 AEBBRN O=[N+]([O-])c1cccc2ncsc12 1688660 169414225 /nfs/dbraw/zinc/41/42/25/169414225.db2.gz HOXHADJRCXTPMR-UHFFFAOYSA-N 0 0 180.188 2.205 40 5 AEBBRN O=c1cc[nH]c2ccc3ncccc3c12 28713563 169418545 /nfs/dbraw/zinc/41/85/45/169418545.db2.gz BMOOBRZMKCYUME-UHFFFAOYSA-N 0 0 196.209 2.076 40 5 AEBBRN O=[N+]([O-])/C=C/c1cc2ccccc2[nH]1 1761642 171002969 /nfs/dbraw/zinc/00/29/69/171002969.db2.gz ZUQXVMIIRIIGTQ-AATRIKPKSA-N 0 0 188.186 2.415 40 5 in-vitro AEBBRN O=[N+]([O-])c1ccc2ccc(O)cc2c1 2021874 171003369 /nfs/dbraw/zinc/00/33/69/171003369.db2.gz PEUWECFMAMZFKM-UHFFFAOYSA-N 0 0 189.170 2.454 40 5 AEBBRN O=[N+]([O-])CCc1ccccc1Cl 2519151 171006088 /nfs/dbraw/zinc/00/60/88/171006088.db2.gz XEWJLBPWTJKENF-UHFFFAOYSA-N 0 0 185.610 2.159 40 5 AEBBRN O=[N+]([O-])CCc1cccc(Cl)c1 2519152 171006376 /nfs/dbraw/zinc/00/63/76/171006376.db2.gz ICKLWVGANKKUNK-UHFFFAOYSA-N 0 0 185.610 2.159 40 5 AEBBRN O=[N+]([O-])c1c(F)ccc2cccnc12 5162172 171015448 /nfs/dbraw/zinc/01/54/48/171015448.db2.gz JGPOCZXCLWHQFM-UHFFFAOYSA-N 0 0 192.149 2.282 40 5 AEBBRN O=[N+]([O-])c1cc(F)c2cc[nH]c2c1 14983736 171028725 /nfs/dbraw/zinc/02/87/25/171028725.db2.gz MJDKZVMNNAZOJO-UHFFFAOYSA-N 0 0 180.138 2.215 40 5 AEBBRN O=[N+]([O-])c1cc(F)cc2[nH]ccc12 14985916 171028971 /nfs/dbraw/zinc/02/89/71/171028971.db2.gz QPJOZMDIVCTTCI-UHFFFAOYSA-N 0 0 180.138 2.215 40 5 in-vitro AEBBRN O=[N+]([O-])c1cc(O)c2ccccc2c1 34426562 171055903 /nfs/dbraw/zinc/05/59/03/171055903.db2.gz PTBQRDXCVFMSFX-UHFFFAOYSA-N 0 0 189.170 2.454 40 5 AEBBRN O=[N+]([O-])c1ccc2ccoc2c1 39136403 171077056 /nfs/dbraw/zinc/07/70/56/171077056.db2.gz MVAAPOPRANVBMT-UHFFFAOYSA-N 0 0 163.132 2.341 40 5 AEBBRN CC(C)c1cccc([N+](=O)[O-])c1N 39271607 171078260 /nfs/dbraw/zinc/07/82/60/171078260.db2.gz YXWXCSITLKQDLA-UHFFFAOYSA-N 0 0 180.207 2.300 40 5 AEBBRN O=[N+]([O-])c1c[nH]c2cnc(Cl)cc12 44185395 171089836 /nfs/dbraw/zinc/08/98/36/171089836.db2.gz XJNBRTKNXJRBBE-UHFFFAOYSA-N 0 0 197.581 2.125 40 5 in-vitro AEBBRN Cc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 64220319 171104109 /nfs/dbraw/zinc/10/41/09/171104109.db2.gz AZOJNADMDJQIBV-UHFFFAOYSA-N 0 0 196.162 2.120 40 5 AEBBRN O=[N+]([O-])c1n[nH]c2ccc(Cl)cc12 89195920 171132963 /nfs/dbraw/zinc/13/29/63/171132963.db2.gz IPAIAVVOZOGDIQ-UHFFFAOYSA-N 0 0 197.581 2.125 40 5 AEBBRN O=[N+]([O-])c1c[nH]nc1-c1cccs1 96527474 171142048 /nfs/dbraw/zinc/14/20/48/171142048.db2.gz QVIPWZDOTSADOS-UHFFFAOYSA-N 0 0 195.203 2.046 40 5 AEBBRN O=[N+]([O-])c1c[nH]c2cc(Cl)ncc12 44713140 171152881 /nfs/dbraw/zinc/15/28/81/171152881.db2.gz ALPPQTCXGMTAHU-UHFFFAOYSA-N 0 0 197.581 2.125 40 5 in-vitro AEBBRN O=[N+]([O-])c1cc(Cl)c2ocnc2c1 144077004 171155123 /nfs/dbraw/zinc/15/51/23/171155123.db2.gz HWBXAXYHJHRZNP-UHFFFAOYSA-N 0 0 198.565 2.389 40 5 AEBBRN O=[N+]([O-])c1ccc2cnccc2c1 16698244 171167363 /nfs/dbraw/zinc/16/73/63/171167363.db2.gz TWQCVIUEUQDOEH-UHFFFAOYSA-N 0 0 174.159 2.143 40 5 AEBBRN O=[N+]([O-])c1c(Cl)cnc2[nH]ccc12 44712695 171190026 /nfs/dbraw/zinc/19/00/26/171190026.db2.gz MDYBFDVRXOYKJT-UHFFFAOYSA-N 0 0 197.581 2.125 40 5 in-vitro AEBBRN O=[N+]([O-])c1ccc2cccc(O)c2c1 39424644 171078651 /nfs/dbraw/zinc/07/86/51/171078651.db2.gz HWRPHGWDQCUEPK-UHFFFAOYSA-N 0 0 189.170 2.454 40 5 AEBBRN CCc1cc([N+](=O)[O-])ccc1F 197841685 344360098 /nfs/dbraw/zinc/36/00/98/344360098.db2.gz QMNYNWPOUAMKGG-UHFFFAOYSA-N 0 0 169.155 2.296 40 5 AEBBRN O=[N+]([O-])c1ccc2ccccc2n1 5422378 207351358 /nfs/dbraw/zinc/35/13/58/207351358.db2.gz UDAIGHZFMLGNDQ-UHFFFAOYSA-N 0 0 174.159 2.143 40 5 AEBBRN O=[N+]([O-])c1ccc2c(c1)[C@H]1C[C@H]3[C@@H]2[C@@H]13 45027997 207352292 /nfs/dbraw/zinc/35/22/92/207352292.db2.gz DXHMVSFAENACAT-YTWAJWBKSA-N 0 0 187.198 2.425 40 5 AEBBRN CCCC(=O)c1ccc([N+](=O)[O-])o1 1583726 342949068 /nfs/dbraw/zinc/94/90/68/342949068.db2.gz JVMWZDLTKZXPRE-UHFFFAOYSA-N 0 0 183.163 2.171 40 5 AEBBRN CC[C@]1([N+](=O)[O-])C[C@@H]2C=C[C@H]1C2 1598162 342950694 /nfs/dbraw/zinc/95/06/94/342950694.db2.gz NYZGRNLYVHILAU-VGMNWLOBSA-N 0 0 167.208 2.008 40 5 in-vitro AEBBRN O=[N+]([O-])Cc1ccc(Cl)cc1 1697344 342960059 /nfs/dbraw/zinc/96/00/59/342960059.db2.gz KNOZMCIHCIMLDY-UHFFFAOYSA-N 0 0 171.583 2.117 40 5 AEBBRN Cc1ccc([C@H](C)[N+](=O)[O-])cc1 1733868 342963115 /nfs/dbraw/zinc/96/31/15/342963115.db2.gz UZBOCLNTFBKQNO-QMMMGPOBSA-N 0 0 165.192 2.333 40 5 AEBBRN Cc1ccc([C@@H](C)[N+](=O)[O-])cc1 2042261 342968962 /nfs/dbraw/zinc/96/89/62/342968962.db2.gz UZBOCLNTFBKQNO-MRVPVSSYSA-N 0 0 165.192 2.333 40 5 AEBBRN Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C 2160168 342970150 /nfs/dbraw/zinc/97/01/50/342970150.db2.gz FHCBGLKAGXVKHS-UHFFFAOYSA-N 0 0 196.162 2.120 40 5 in-vitro AEBBRN C[C@H](Cc1ccc(F)cc1)[N+](=O)[O-] 2524658 342974107 /nfs/dbraw/zinc/97/41/07/342974107.db2.gz BOFIUSOZBQKURU-SSDOTTSWSA-N 0 0 183.182 2.033 40 5 AEBBRN Cc1cc(F)c([N+](=O)[O-])cc1C 2540320 342975661 /nfs/dbraw/zinc/97/56/61/342975661.db2.gz MKTUNSTXISDNAB-UHFFFAOYSA-N 0 0 169.155 2.351 40 5 AEBBRN CCCCCC[N+](C)(C)[O-] 2572153 342978117 /nfs/dbraw/zinc/97/81/17/342978117.db2.gz YYRMITYYFKZLLJ-UHFFFAOYSA-N 0 0 145.246 2.141 40 5 AEBBRN Cc1ccc(C)c([N+](=O)[O-])c1[N+](=O)[O-] 4644853 342993651 /nfs/dbraw/zinc/99/36/51/342993651.db2.gz ZCFSWYZFGJAUKK-UHFFFAOYSA-N 0 0 196.162 2.120 40 5 in-vitro AEBBRN Cc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1C 5765119 343008065 /nfs/dbraw/zinc/00/80/65/343008065.db2.gz IBJDGNVJTZEYRU-UHFFFAOYSA-N 0 0 196.162 2.120 40 5 AEBBRN Cc1cc(C)c([N+](=O)[O-])c([N+](=O)[O-])c1 21983690 343076840 /nfs/dbraw/zinc/07/68/40/343076840.db2.gz SQHQCZUODQEUMT-UHFFFAOYSA-N 0 0 196.162 2.120 40 5 in-vitro AEBBRN Cc1cc([N+](=O)[O-])c(Cl)nc1C 22005419 343077801 /nfs/dbraw/zinc/07/78/01/343077801.db2.gz PLOHNISKTBOURT-UHFFFAOYSA-N 0 0 186.598 2.260 40 5 AEBBRN Cc1cc([N+](=O)[O-])cc2cccnc12 22142021 343079292 /nfs/dbraw/zinc/07/92/92/343079292.db2.gz YWPCEVGGEXXTQG-UHFFFAOYSA-N 0 0 188.186 2.451 40 5 AEBBRN Cc1nc2cc(F)c([N+](=O)[O-])cc2o1 34109661 343110661 /nfs/dbraw/zinc/11/06/61/343110661.db2.gz PXORJXRXQSDPHW-UHFFFAOYSA-N 0 0 196.137 2.184 40 5 AEBBRN Cc1c([N+](=O)[O-])ccc2cc[nH]c12 34761571 343124839 /nfs/dbraw/zinc/12/48/39/343124839.db2.gz UYFCEBUZKRKPLF-UHFFFAOYSA-N 0 0 176.175 2.385 40 5 in-vitro AEBBRN Cc1cc(Cl)cc(N)c1[N+](=O)[O-] 38672163 343190150 /nfs/dbraw/zinc/19/01/50/343190150.db2.gz UZZYMOHCRGMSCN-UHFFFAOYSA-N 0 0 186.598 2.139 40 5 AEBBRN Cc1cc2cccc([N+](=O)[O-])c2[nH]1 38888050 343191852 /nfs/dbraw/zinc/19/18/52/343191852.db2.gz YUDQGXUXUKTOMZ-UHFFFAOYSA-N 0 0 176.175 2.385 40 5 AEBBRN Cc1cc(C=O)c(C)c([N+](=O)[O-])c1 39307880 343210574 /nfs/dbraw/zinc/21/05/74/343210574.db2.gz SNIIADHYLUSXJJ-UHFFFAOYSA-N 0 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O=[N+]([O-])c1cc(F)cc2cc[nH]c12 96321001 343696399 /nfs/dbraw/zinc/69/63/99/343696399.db2.gz JBRVVXZFLROXOL-UHFFFAOYSA-N 0 0 180.138 2.215 40 5 in-vitro AEBBRN CCc1cc([N+](=O)[O-])ccc1NC 148949867 344060576 /nfs/dbraw/zinc/06/05/76/344060576.db2.gz NZTYFPDXIYWHFQ-UHFFFAOYSA-N 0 0 180.207 2.199 40 5 AEBBRN CCc1cc([N+](=O)[O-])ccc1N(C)C 226315896 344498415 /nfs/dbraw/zinc/49/84/15/344498415.db2.gz AUGXWUFUEVQVDT-UHFFFAOYSA-N 0 0 194.234 2.223 40 5 AEBBRN CC(=O)Cc1c(C)cccc1[N+](=O)[O-] 253631989 344935686 /nfs/dbraw/zinc/93/56/86/344935686.db2.gz JPOWMPPIBLNNJU-UHFFFAOYSA-N 0 0 193.202 2.035 40 5 AEBBRN CC(=O)c1c(F)ccc([N+](=O)[O-])c1C 307431256 346036138 /nfs/dbraw/zinc/03/61/38/346036138.db2.gz WQMRJYLNUMVUSK-UHFFFAOYSA-N 0 0 197.165 2.245 40 5 AEBBRN CCOc1cccc(C)c1[N+](=O)[O-] 345695 351276361 /nfs/dbraw/zinc/27/63/61/351276361.db2.gz WGFLARGSCSNUAG-UHFFFAOYSA-N 0 0 181.191 2.302 40 5 AEBBRN O=[N+]([O-])c1csc2cnccc12 480669 351281141 /nfs/dbraw/zinc/28/11/41/351281141.db2.gz GZBARRPAGIDRLX-UHFFFAOYSA-N 0 0 180.188 2.205 40 5 AEBBRN CC(C)C(=O)c1ccc([N+](=O)[O-])o1 1583727 351288460 /nfs/dbraw/zinc/28/84/60/351288460.db2.gz GMDSNHVMAXAUTM-UHFFFAOYSA-N 0 0 183.163 2.027 40 5 AEBBRN O=[N+]([O-])c1cccc2ccncc12 1593108 351289273 /nfs/dbraw/zinc/28/92/73/351289273.db2.gz SUXMGKFFQJTYEX-UHFFFAOYSA-N 0 0 174.159 2.143 40 5 AEBBRN O=c1cccc2c3ccccc3ccn12 1586185 351289357 /nfs/dbraw/zinc/28/93/57/351289357.db2.gz GVSAARYACCSJNI-UHFFFAOYSA-N 0 0 195.221 2.453 40 5 AEBBRN CC(C)(c1ccccc1)[N+](=O)[O-] 2173711 351305149 /nfs/dbraw/zinc/30/51/49/351305149.db2.gz TVVMCHGYOZAXES-UHFFFAOYSA-N 0 0 165.192 2.198 40 5 AEBBRN O=[N+]([O-])/C=C\c1cc(Cl)ccc1O 3852595 351321902 /nfs/dbraw/zinc/32/19/02/351321902.db2.gz GWGGFSDJGGZAED-ARJAWSKDSA-N 0 0 199.593 2.293 40 5 AEBBRN O=[N+]([O-])c1ccc(Cl)c2cn[nH]c12 4353785 351328990 /nfs/dbraw/zinc/32/89/90/351328990.db2.gz MGCGMFQHBXYECU-UHFFFAOYSA-N 0 0 197.581 2.125 40 5 in-vitro AEBBRN O=[N+]([O-])c1ccc(F)c2cccnc12 5162094 351339758 /nfs/dbraw/zinc/33/97/58/351339758.db2.gz VUOBTOAOYYTUMC-UHFFFAOYSA-N 0 0 192.149 2.282 40 5 in-vitro AEBBRN CCOc1ccc(/C=C\[N+](=O)[O-])cc1 5336321 351341968 /nfs/dbraw/zinc/34/19/68/351341968.db2.gz LCRQRRBRHHLEHO-FPLPWBNLSA-N 0 0 193.202 2.333 40 5 AEBBRN O=c1ccc2nc3ccccc3[nH]c-2c1 5422107 351343745 /nfs/dbraw/zinc/34/37/45/351343745.db2.gz RETSEGNZNUBJRB-UHFFFAOYSA-N 0 0 196.209 2.489 40 5 AEBBRN O=c1cc[nH]c2c1ccc1ncccc12 6513535 351352689 /nfs/dbraw/zinc/35/26/89/351352689.db2.gz GCXIAPONMJEKKU-UHFFFAOYSA-N 0 0 196.209 2.076 40 5 AEBBRN O=c1cnc2c(ccc3ccccc32)[nH]1 8619215 351356390 /nfs/dbraw/zinc/35/63/90/351356390.db2.gz DXXNHZBOQZLNCE-UHFFFAOYSA-N 0 0 196.209 2.076 40 5 AEBBRN O=[N+]([O-])c1ccc(CCF)cc1 9235186 351358281 /nfs/dbraw/zinc/35/82/81/351358281.db2.gz OTNYAOLOSYGNIY-UHFFFAOYSA-N 0 0 169.155 2.107 40 5 AEBBRN O=c1ccc2c(ccc3ncccc32)o1 11535865 351359900 /nfs/dbraw/zinc/35/99/00/351359900.db2.gz ROVZMKXAGDXPJB-UHFFFAOYSA-N 0 0 197.193 2.341 40 5 AEBBRN O=c1[nH]c2ncccc2c2ccccc12 13523954 351369659 /nfs/dbraw/zinc/36/96/59/351369659.db2.gz YLSBDRGLLZDAKB-UHFFFAOYSA-N 0 0 196.209 2.076 40 5 in-vitro AEBBRN O=[N+]([O-])c1ccc(F)c2ccoc12 34334075 351438755 /nfs/dbraw/zinc/43/87/55/351438755.db2.gz QWWNDRWADPRAGO-UHFFFAOYSA-N 0 0 181.122 2.480 40 5 AEBBRN CC(C)C(=O)c1cccc([N+](=O)[O-])c1 34410351 351440040 /nfs/dbraw/zinc/44/00/40/351440040.db2.gz XETWTCSIVIMDBU-UHFFFAOYSA-N 0 0 193.202 2.434 40 5 AEBBRN O=[N+]([O-])c1cccc(-c2cocn2)c1 38283360 351480519 /nfs/dbraw/zinc/48/05/19/351480519.db2.gz XZAOBFPZZWWNMY-UHFFFAOYSA-N 0 0 190.158 2.250 40 5 AEBBRN O=[N+]([O-])c1cccc2ccoc12 39136430 351496573 /nfs/dbraw/zinc/49/65/73/351496573.db2.gz UWXIRVOEHNPCEV-UHFFFAOYSA-N 0 0 163.132 2.341 40 5 AEBBRN O=[N+]([O-])c1ccc(OCCCF)cc1 39333866 351501385 /nfs/dbraw/zinc/50/13/85/351501385.db2.gz BITLWFAHHVSISN-UHFFFAOYSA-N 0 0 199.181 2.333 40 5 AEBBRN O=[N+]([O-])c1ccc2c(O)cccc2c1 39424641 351503083 /nfs/dbraw/zinc/50/30/83/351503083.db2.gz 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351663351 /nfs/dbraw/zinc/66/33/51/351663351.db2.gz UTYWHDIQWCMUNW-UHFFFAOYSA-N 0 0 180.138 2.215 40 5 AEBBRN CCCSc1ccc([N+](=O)[O-])cn1 308499774 352052476 /nfs/dbraw/zinc/05/24/76/352052476.db2.gz WBJWOQLJGMXRBF-UHFFFAOYSA-N 0 0 198.247 2.492 40 5 AEBBRN O=[N+]([O-])c1ccc([C@H]2N=CN=N2)cc1 5769088 371619474 /nfs/dbraw/zinc/61/94/74/371619474.db2.gz MXMTZFGAGBVWPG-QMMMGPOBSA-N 0 0 190.162 2.088 40 5 AEBBRN O=[N+]([O-])c1cccc2scnc12 32221348 371630717 /nfs/dbraw/zinc/63/07/17/371630717.db2.gz HTEFJELLZLFAQE-UHFFFAOYSA-N 0 0 180.188 2.205 40 5 AEBBRN O=[N+]([O-])c1ccccc1OCCCF 205028454 371705726 /nfs/dbraw/zinc/70/57/26/371705726.db2.gz OEWIRBFDRRYQSP-UHFFFAOYSA-N 0 0 199.181 2.333 40 5 AEBBRN CC(C)[C@H](O)c1cccc([N+](=O)[O-])c1 76494894 519823820 /nfs/dbraw/zinc/82/38/20/519823820.db2.gz YYAVHSUFETXSJL-JTQLQIEISA-N 0 0 195.218 2.284 40 5 AEBBRN Cc1cc(F)c(N(C)C)cc1[N+](=O)[O-] 306546283 1224266495 /nfs/dbraw/zinc/26/64/95/1224266495.db2.gz ALASDIOGMWXFBO-UHFFFAOYSA-N 0 0 198.197 2.108 40 5 AEBBRN