smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(F)c2nc(C=O)ccc2c1[N+](=O)[O-] ZINC000085399802 178075634 /nfs/dbraw/zinc/07/56/34/178075634.db2.gz NFAUXGMNFLRPIO-UHFFFAOYSA-N 0 0 234.186 2.403 40 5 BEBBRN CC(C)[C@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016468738 259307735 /nfs/dbraw/zinc/30/77/35/259307735.db2.gz SOEWQAGRXNAMRP-VIFPVBQESA-N 0 0 236.271 2.369 40 5 BEBBRN O=c1[nH]c(=O)c2ccccc2c2ccccc21 ZINC000000333565 342683612 /nfs/dbraw/zinc/68/36/12/342683612.db2.gz CHEIXKXUYLUNQK-UHFFFAOYSA-N 0 0 223.231 2.042 40 5 BEBBRN Cc1cc(=O)oc2ccc3c(=O)ccoc3c12 ZINC000001611265 342705704 /nfs/dbraw/zinc/70/57/04/342705704.db2.gz MKGCUVJRVBWPOE-UHFFFAOYSA-N 0 0 228.203 2.208 40 5 BEBBRN CCOc1c(C)cc([N+](=O)[O-])cc1C=O ZINC000225272406 398296720 /nfs/dbraw/zinc/29/67/20/398296720.db2.gz LRECKYIFQODLFR-UHFFFAOYSA-N 0 0 209.201 2.114 40 5 BEBBRN CCCCCCC1OCC(C)([N+](=O)[O-])CO1 ZINC000004410857 342863540 /nfs/dbraw/zinc/86/35/40/342863540.db2.gz CILVWTFYDIFKLI-UHFFFAOYSA-N 0 0 231.292 2.365 40 5 BEBBRN Cn1c(=O)cc(O)c2ccc3ccccc3c21 ZINC000016363574 342910116 /nfs/dbraw/zinc/91/01/16/342910116.db2.gz MMBWHKBZNBESHC-UHFFFAOYSA-N 0 0 225.247 2.397 40 5 BEBBRN Cc1ccc(NC(=O)C(F)(F)F)c([N+](=O)[O-])c1 ZINC000005362823 346196724 /nfs/dbraw/zinc/19/67/24/346196724.db2.gz SGPCXNPVZXKKKA-UHFFFAOYSA-N 0 0 248.160 2.404 40 5 BEBBRN Cc1ccccc1NC(=O)n1cc([N+](=O)[O-])cn1 ZINC000002744571 179302746 /nfs/dbraw/zinc/30/27/46/179302746.db2.gz JLFVQSHUXDNBDA-UHFFFAOYSA-N 0 0 246.226 2.180 40 5 BEBBRN Cc1cn(-c2ccc([N+](=O)[O-])cc2)cn1 ZINC000034865786 179557143 /nfs/dbraw/zinc/55/71/43/179557143.db2.gz BBTVYTDNOUZWNJ-UHFFFAOYSA-N 0 0 203.201 2.089 40 5 BEBBRN Nc1cc(Br)c([N+](=O)[O-])cc1F ZINC000306708560 350856718 /nfs/dbraw/zinc/85/67/18/350856718.db2.gz STSDYPMVCZQNAD-UHFFFAOYSA-N 0 0 235.012 2.079 40 5 BEBBRN Cn1c(=O)cnc2c3ccccc3ccc21 ZINC000001627274 180610972 /nfs/dbraw/zinc/61/09/72/180610972.db2.gz HSXYURLTNGSSPQ-UHFFFAOYSA-N 0 0 210.236 2.087 40 5 BEBBRN Cn1cc([N+](=O)[O-])c(NC2CCCCC2)n1 ZINC000095098557 180675041 /nfs/dbraw/zinc/67/50/41/180675041.db2.gz SNAWHIKBDZMGSK-UHFFFAOYSA-N 0 0 224.264 2.073 40 5 BEBBRN O=[N+]([O-])c1c(CO)cccc1C(F)(F)F ZINC000169801716 188338933 /nfs/dbraw/zinc/33/89/33/188338933.db2.gz AANGBUMPGPSFDG-UHFFFAOYSA-N 0 0 221.134 2.106 40 5 BEBBRN CC(C)COCc1cccc([N+](=O)[O-])c1N ZINC000229823643 355420246 /nfs/dbraw/zinc/42/02/46/355420246.db2.gz KJKHARCUQJHMLU-UHFFFAOYSA-N 0 0 224.260 2.350 40 5 BEBBRN O=[N+]([O-])[C@@H]1CC=CC[C@@H]1c1ccc2c(c1)OCO2 ZINC000001599793 356983795 /nfs/dbraw/zinc/98/37/95/356983795.db2.gz WFPHZRSWFPQSHM-GHMZBOCLSA-N 0 0 247.250 2.494 40 5 BEBBRN O=[N+]([O-])[C@@H]1CC=CC[C@H]1c1ccc2c(c1)OCO2 ZINC000001599794 356984168 /nfs/dbraw/zinc/98/41/68/356984168.db2.gz WFPHZRSWFPQSHM-WDEREUQCSA-N 0 0 247.250 2.494 40 5 BEBBRN CCOc1ccc(/C=C/[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000001687850 357134247 /nfs/dbraw/zinc/13/42/47/357134247.db2.gz SVHACGISGKTTRQ-AATRIKPKSA-N 0 0 238.199 2.241 40 5 BEBBRN O=[N+]([O-])/C=C/c1ccc(Cl)cc1[N+](=O)[O-] ZINC000001712625 357172803 /nfs/dbraw/zinc/17/28/03/357172803.db2.gz ATWYJPVTSBKBHB-ONEGZZNKSA-N 0 0 228.591 2.496 40 5 BEBBRN NC(=S)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000049836103 181320616 /nfs/dbraw/zinc/32/06/16/181320616.db2.gz WHTSRVHJZOVKLI-UHFFFAOYSA-N 0 0 248.263 2.489 40 5 BEBBRN O=[N+]([O-])c1ccc(Cl)nc1NC1CC1 ZINC000036924432 182931817 /nfs/dbraw/zinc/93/18/17/182931817.db2.gz FYIAEAAQBSHDPC-UHFFFAOYSA-N 0 0 213.624 2.218 40 5 BEBBRN O=[N+]([O-])c1cccc([N+](=O)[O-])c1C1CC1 ZINC000005567579 182947740 /nfs/dbraw/zinc/94/77/40/182947740.db2.gz BTNOTHNHJBVVTI-UHFFFAOYSA-N 0 0 208.173 2.380 40 5 BEBBRN CCCSc1[nH]c(C)nc1[N+](=O)[O-] ZINC000005919271 169341486 /nfs/dbraw/zinc/34/14/86/169341486.db2.gz VKMLNEUTMLASHC-UHFFFAOYSA-N 0 0 201.251 2.128 40 5 BEBBRN O=[N+]([O-])c1cnn(Cc2c(F)cccc2F)c1 ZINC000067799815 384190248 /nfs/dbraw/zinc/19/02/48/384190248.db2.gz QUFPVMYAXSPLSJ-UHFFFAOYSA-N 0 0 239.181 2.118 40 5 BEBBRN COC(=O)C=C(C)Nc1ccc([N+](=O)[O-])cc1 ZINC000104085739 384796663 /nfs/dbraw/zinc/79/66/63/384796663.db2.gz LXDHGUMALVAHEM-FPLPWBNLSA-N 0 0 236.227 2.084 40 5 BEBBRN O=Cc1cc(F)c([N+](=O)[O-])cc1Br ZINC000258818858 385047230 /nfs/dbraw/zinc/04/72/30/385047230.db2.gz CUBMDKAXHKBIDN-UHFFFAOYSA-N 0 0 248.007 2.309 40 5 BEBBRN CCc1cc([N+](=O)[O-])cc(Cl)c1N ZINC000059772893 386445310 /nfs/dbraw/zinc/44/53/10/386445310.db2.gz XXPJIWVGQWPENC-UHFFFAOYSA-N 0 0 200.625 2.393 40 5 BEBBRN COc1c(Cl)ccc([N+](=O)[O-])c1[N+](=O)[O-] ZINC000073634718 386492658 /nfs/dbraw/zinc/49/26/58/386492658.db2.gz BOUQGDWBZVBGPL-UHFFFAOYSA-N 0 0 232.579 2.165 40 5 BEBBRN Cc1ccnc(NCc2cccnc2)c1[N+](=O)[O-] ZINC000039956609 388410889 /nfs/dbraw/zinc/41/08/89/388410889.db2.gz RUMCOYTVAYUTTJ-UHFFFAOYSA-N 0 0 244.254 2.305 40 5 BEBBRN O=[N+]([O-])c1cc(F)ccc1OC[C@H]1CCCO1 ZINC000067800519 388700435 /nfs/dbraw/zinc/70/04/35/388700435.db2.gz NWPSPBDAEKRJNK-SECBINFHSA-N 0 0 241.218 2.292 40 5 BEBBRN O=[N+]([O-])c1ccn(Cc2cc(F)ccc2F)n1 ZINC000067799316 388701137 /nfs/dbraw/zinc/70/11/37/388701137.db2.gz CHIWXJSXHPJQHZ-UHFFFAOYSA-N 0 0 239.181 2.118 40 5 BEBBRN CC(C)/C=C/[C@H](O)[C@@H](Cc1ccccc1)[N+](=O)[O-] ZINC000068606195 388715104 /nfs/dbraw/zinc/71/51/04/388715104.db2.gz LMZZDULMEREUDZ-VRZZLATASA-N 0 0 249.310 2.448 40 5 BEBBRN O=[N+]([O-])c1ccccc1CSc1nc[nH]n1 ZINC000007603422 134869452 /nfs/dbraw/zinc/86/94/52/134869452.db2.gz CZGLFUJFPSSMHM-UHFFFAOYSA-N 0 0 236.256 2.005 40 5 BEBBRN CC(C)c1nc2cc([N+](=O)[O-])ccc2n1CCO ZINC000020550472 167680727 /nfs/dbraw/zinc/68/07/27/167680727.db2.gz LOTFGTWJGATXFH-UHFFFAOYSA-N 0 0 249.270 2.060 40 5 BEBBRN CCOC(=O)Cc1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000001690754 170234935 /nfs/dbraw/zinc/23/49/35/170234935.db2.gz UAWYJXDSPWGNLZ-UHFFFAOYSA-N 0 0 248.238 2.182 40 5 BEBBRN CCOC(=O)c1cccc([N+](=O)[O-])c1Cl ZINC000095627762 170299438 /nfs/dbraw/zinc/29/94/38/170299438.db2.gz RFKXQGCBYQQWNX-UHFFFAOYSA-N 0 0 229.619 2.425 40 5 BEBBRN CC[C@@H]1C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000100258808 170959712 /nfs/dbraw/zinc/95/97/12/170959712.db2.gz ZKMXNIUIYAJTPU-ZETCQYMHSA-N 0 0 206.201 2.041 40 5 BEBBRN CN(C)C(=O)Sc1ccc([N+](=O)[O-])cc1 ZINC000005064808 172384379 /nfs/dbraw/zinc/38/43/79/172384379.db2.gz QKSKIUDSFMQCKY-UHFFFAOYSA-N 0 0 226.257 2.369 40 5 BEBBRN COCc1nc2cc([N+](=O)[O-])cc(C)c2o1 ZINC000216761134 174645338 /nfs/dbraw/zinc/64/53/38/174645338.db2.gz DUVNZUZCUIGNOR-UHFFFAOYSA-N 0 0 222.200 2.191 40 5 BEBBRN COc1cc([N+](=O)[O-])c2ncccc2c1[N+](=O)[O-] ZINC000005495418 175017443 /nfs/dbraw/zinc/01/74/43/175017443.db2.gz PJTNDEYGQDPRNS-UHFFFAOYSA-N 0 0 249.182 2.060 40 5 BEBBRN COc1cc([N+](=O)[O-])ccc1-n1cnc(C)c1 ZINC000038540306 175017689 /nfs/dbraw/zinc/01/76/89/175017689.db2.gz OTZCJYQGKVYWHJ-UHFFFAOYSA-N 0 0 233.227 2.098 40 5 BEBBRN COc1ccc2c(c1)nc1ccccc1[n+]2[O-] ZINC000006018910 175220308 /nfs/dbraw/zinc/22/03/08/175220308.db2.gz SBFRFRHUCOIAFO-UHFFFAOYSA-N 0 0 226.235 2.030 40 5 BEBBRN Cc1cc([N+](=O)[O-])c(N)cc1N1CCCC1 ZINC000216863751 178270036 /nfs/dbraw/zinc/27/00/36/178270036.db2.gz DWEFBSXRMAOPAL-UHFFFAOYSA-N 0 0 221.260 2.086 40 5 BEBBRN Cc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1Cl ZINC000005105578 178270422 /nfs/dbraw/zinc/27/04/22/178270422.db2.gz WQSOOJHJGVAMQN-UHFFFAOYSA-N 0 0 216.580 2.465 40 5 in-vitro BEBBRN Cc1cc2ncccc2c2nc([N+](=O)[O-])n(C)c21 ZINC000002565949 178305461 /nfs/dbraw/zinc/30/54/61/178305461.db2.gz XJRHRJQXADPVJG-UHFFFAOYSA-N 0 0 242.238 2.338 40 5 BEBBRN Cc1ccc(-n2cccc2CO)c([N+](=O)[O-])c1 ZINC000044198842 178346805 /nfs/dbraw/zinc/34/68/05/178346805.db2.gz NROZXDWAWXEJQY-UHFFFAOYSA-N 0 0 232.239 2.186 40 5 BEBBRN O=c1oc2ccccc2c(=O)c2ccccc21 ZINC000001713880 342710698 /nfs/dbraw/zinc/71/06/98/342710698.db2.gz YOKBSFKAGIUKJN-UHFFFAOYSA-N 0 0 224.215 2.306 40 5 BEBBRN CC(=O)S[C@@H](C[N+](=O)[O-])c1ccccc1 ZINC000001721003 187245043 /nfs/dbraw/zinc/24/50/43/187245043.db2.gz YPTUXBSIFZOUKX-JTQLQIEISA-N 0 0 225.269 2.284 40 5 BEBBRN Nc1nc(NCc2ccccc2)ccc1[N+](=O)[O-] ZINC000038591077 259361180 /nfs/dbraw/zinc/36/11/80/259361180.db2.gz RAGAMBSCSBOXBU-UHFFFAOYSA-N 0 0 244.254 2.184 40 5 BEBBRN Cc1cn(Cc2ccc(F)cc2)nc1[N+](=O)[O-] ZINC000335710939 136337577 /nfs/dbraw/zinc/33/75/77/136337577.db2.gz GZPZCKLBVBCZCZ-UHFFFAOYSA-N 0 0 235.218 2.287 40 5 BEBBRN Nc1ccc2c(c1)[nH]c(=O)c1ccccc21 ZINC000017989013 343462491 /nfs/dbraw/zinc/46/24/91/343462491.db2.gz DCUQUNJESLMZPF-UHFFFAOYSA-N 0 0 210.236 2.264 40 5 BEBBRN CCN(N=O)c1ccc([N+](=O)[O-])cc1F ZINC000035323900 344329932 /nfs/dbraw/zinc/32/99/32/344329932.db2.gz FXGMCRJPZFBQIK-UHFFFAOYSA-N 0 0 213.168 2.242 40 5 BEBBRN CCOc1c2ccccc2oc(=O)c1[N+](=O)[O-] ZINC000000244299 344656939 /nfs/dbraw/zinc/65/69/39/344656939.db2.gz QVXLOOZQQZPRCI-UHFFFAOYSA-N 0 0 235.195 2.100 40 5 BEBBRN Cn1c(/C=C/[N+](=O)[O-])cc2ccccc21 ZINC000001719408 346470960 /nfs/dbraw/zinc/47/09/60/346470960.db2.gz MFIKGARNCHFDPV-VOTSOKGWSA-N 0 0 202.213 2.426 40 5 BEBBRN CCC(=O)Oc1ccccc1/C=C/[N+](=O)[O-] ZINC000144943075 347386865 /nfs/dbraw/zinc/38/68/65/347386865.db2.gz UJABHRWISVHJNU-BQYQJAHWSA-N 0 0 221.212 2.249 40 5 BEBBRN C[C@H](/C=C\c1ccc2c(c1)OCO2)[N+](=O)[O-] ZINC000017041116 363002266 /nfs/dbraw/zinc/00/22/66/363002266.db2.gz CLPNZMJFDBSNRO-YAJNLLPGSA-N 0 0 221.212 2.094 40 5 BEBBRN O=[N+]([O-])c1cc(Br)nc2[nH]ccc21 ZINC000016678095 187587763 /nfs/dbraw/zinc/58/77/63/187587763.db2.gz UFGYCSWXPJGXDT-UHFFFAOYSA-N 0 0 242.032 2.234 40 5 BEBBRN CC(C)(c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-] ZINC000001715185 188274434 /nfs/dbraw/zinc/27/44/34/188274434.db2.gz TVMFOXFWIMATIK-UHFFFAOYSA-N 0 0 210.189 2.107 40 5 BEBBRN CC(=O)n1ccc2cc([N+](=O)[O-])ccc21 ZINC000038325342 188290430 /nfs/dbraw/zinc/29/04/30/188290430.db2.gz OQCZYNYPYKRBSZ-UHFFFAOYSA-N 0 0 204.185 2.210 40 5 BEBBRN O=[N+]([O-])c1ccc([C@@H](O)C(F)(F)F)s1 ZINC000096528086 188321195 /nfs/dbraw/zinc/32/11/95/188321195.db2.gz VQJMHGWKRVZCOM-RXMQYKEDSA-N 0 0 227.163 2.252 40 5 BEBBRN CCc1[nH]c2ccc([N+](=O)[O-])cc2c(=O)c1C ZINC000685937923 538761183 /nfs/dbraw/zinc/76/11/83/538761183.db2.gz BDBLWHMNSFTZBT-UHFFFAOYSA-N 0 0 232.239 2.307 40 5 BEBBRN Cc1[nH]c2cc([N+](=O)[O-])ccc2c(=O)c1C ZINC000685938480 538765110 /nfs/dbraw/zinc/76/51/10/538765110.db2.gz UPJWRQAMYGOSBT-UHFFFAOYSA-N 0 0 218.212 2.053 40 5 BEBBRN Cc1cn(-c2ccc(F)cc2[N+](=O)[O-])cn1 ZINC000685936622 538757377 /nfs/dbraw/zinc/75/73/77/538757377.db2.gz LKQQPZQBJHHSCS-UHFFFAOYSA-N 0 0 221.191 2.228 40 5 BEBBRN O=[N+]([O-])c1ccc(Cl)cc1C1OCCO1 ZINC000001697920 357154403 /nfs/dbraw/zinc/15/44/03/357154403.db2.gz DIFXNVWJJDJCCO-UHFFFAOYSA-N 0 0 229.619 2.294 40 5 BEBBRN O=[N+]([O-])c1cccn2nc(-c3ccccc3)nc12 ZINC000001705759 357165358 /nfs/dbraw/zinc/16/53/58/357165358.db2.gz WEKRFYPGZQDHOQ-UHFFFAOYSA-N 0 0 240.222 2.305 40 5 BEBBRN Cc1[nH]c2cc([N+](=O)[O-])ccc2c1[N+](=O)[O-] ZINC000001719409 357171942 /nfs/dbraw/zinc/17/19/42/357171942.db2.gz JEKLOMCNFGSKHY-UHFFFAOYSA-N 0 0 221.172 2.293 40 5 BEBBRN O=[N+]([O-])c1cc(CO)cc(C(F)(F)F)c1 ZINC000059673005 357343449 /nfs/dbraw/zinc/34/34/49/357343449.db2.gz WSIIHVBSVSJXMQ-UHFFFAOYSA-N 0 0 221.134 2.106 40 5 BEBBRN O=c1oc2cc([N+](=O)[O-])cc(C(F)(F)F)c2o1 ZINC000002540391 219808230 /nfs/dbraw/zinc/80/82/30/219808230.db2.gz HUSBXTVEARGMKA-UHFFFAOYSA-N 0 0 249.100 2.313 40 5 BEBBRN O=C1CCCCN1c1ccccc1[N+](=O)[O-] ZINC000214494541 371086327 /nfs/dbraw/zinc/08/63/27/371086327.db2.gz OWDZXEZAVXTTNF-UHFFFAOYSA-N 0 0 220.228 2.112 40 5 BEBBRN Nc1nc2c(cc([N+](=O)[O-])cc2Cl)s1 ZINC000003676502 372050289 /nfs/dbraw/zinc/05/02/89/372050289.db2.gz YNDYEBICGKGSLP-UHFFFAOYSA-N 0 0 229.648 2.440 40 5 BEBBRN O=C(Cc1ccc([N+](=O)[O-])cc1)c1cccnc1 ZINC000038125327 182038294 /nfs/dbraw/zinc/03/82/94/182038294.db2.gz NNWDCNMEMYYVHZ-UHFFFAOYSA-N 0 0 242.234 2.415 40 5 BEBBRN O=C(OC(F)(F)F)c1ccc([N+](=O)[O-])cc1 ZINC000002539977 182599759 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/nfs/dbraw/zinc/10/11/58/180101158.db2.gz QHMHMLRPHQIGIS-UHFFFAOYSA-N 0 0 203.201 2.155 40 5 BEBBRN CC(=O)Nc1cc([N+](=O)[O-])c(C)cc1F ZINC000048513482 188124883 /nfs/dbraw/zinc/12/48/83/188124883.db2.gz DQYIOKYCMDVCGA-UHFFFAOYSA-N 0 0 212.180 2.001 40 5 BEBBRN Cc1[nH]c2cccc([N+](=O)[O-])c2c(=O)c1C ZINC000685938113 538760173 /nfs/dbraw/zinc/76/01/73/538760173.db2.gz JZFPYUADVSWYSB-UHFFFAOYSA-N 0 0 218.212 2.053 40 5 BEBBRN CS[C@@]1(C)C(=O)Nc2cc([N+](=O)[O-])ccc21 ZINC000001869951 358985100 /nfs/dbraw/zinc/98/51/00/358985100.db2.gz USUBQHOXUOPTCG-SNVBAGLBSA-N 0 0 238.268 2.125 40 5 BEBBRN Cc1ccc(NC(=O)OCCF)c([N+](=O)[O-])c1 ZINC000006646003 360542027 /nfs/dbraw/zinc/54/20/27/360542027.db2.gz ZGAGYDONECGUJE-UHFFFAOYSA-N 0 0 242.206 2.421 40 5 BEBBRN O=C1CCCC[C@@H]1[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000003017193 371839076 /nfs/dbraw/zinc/83/90/76/371839076.db2.gz OFFGBOIAXPIJKZ-WCQYABFASA-N 0 0 249.266 2.388 40 5 BEBBRN O=[N+]([O-])c1cccc(-c2ccncn2)c1 ZINC000038873411 372799068 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/nfs/dbraw/zinc/02/46/66/386024666.db2.gz LLKQWSMTQJRDCZ-UHFFFAOYSA-N 0 0 232.033 2.371 40 5 BEBBRN Cc1ccc(C)n1Nc1ncccc1[N+](=O)[O-] ZINC000059549664 386841716 /nfs/dbraw/zinc/84/17/16/386841716.db2.gz PCMBCBIWZQLIKM-UHFFFAOYSA-N 0 0 232.243 2.283 40 5 BEBBRN CC[C@@H]([C@H](O)c1ccc(Cl)cc1)[N+](=O)[O-] ZINC000001672915 387333008 /nfs/dbraw/zinc/33/30/08/387333008.db2.gz UBUNZDNQICLZHE-VHSXEESVSA-N 0 0 229.663 2.429 40 5 BEBBRN O=[N+]([O-])c1cccc(-c2n[nH]c(C3CC3)n2)c1 ZINC000054363733 387542219 /nfs/dbraw/zinc/54/22/19/387542219.db2.gz CWMTXZBSKHDKOR-UHFFFAOYSA-N 0 0 230.227 2.257 40 5 BEBBRN O=[N+]([O-])c1cc(CO)ccc1C(F)(F)F ZINC000091297491 388610992 /nfs/dbraw/zinc/61/09/92/388610992.db2.gz QHXWKXXIUPYXPZ-UHFFFAOYSA-N 0 0 221.134 2.106 40 5 BEBBRN Cc1cc(Cl)c([N+](=O)[O-])c(=O)n1C(C)C ZINC000242463784 388743360 /nfs/dbraw/zinc/74/33/60/388743360.db2.gz DLGRXCKKXSJJJG-UHFFFAOYSA-N 0 0 230.651 2.299 40 5 BEBBRN O=[N+]([O-])c1ccc(OC2CCOCC2)c(F)c1 ZINC000067800825 388701175 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/nfs/dbraw/zinc/80/46/28/169804628.db2.gz AOWLCPNJQDTHNN-UHFFFAOYSA-N 0 0 222.244 2.254 40 5 BEBBRN CC[C@@H]([C@@H](O)c1ccc(Cl)cc1)[N+](=O)[O-] ZINC000001672917 170951198 /nfs/dbraw/zinc/95/11/98/170951198.db2.gz UBUNZDNQICLZHE-UWVGGRQHSA-N 0 0 229.663 2.429 40 5 BEBBRN CC[C@H](C)NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000005468594 171337561 /nfs/dbraw/zinc/33/75/61/171337561.db2.gz KFLPZOGYWUJFMQ-VIFPVBQESA-N 0 0 236.271 2.432 40 5 BEBBRN COC(=O)c1c(C)c([N+](=O)[O-])c(C)cc1OC ZINC000057339626 173843822 /nfs/dbraw/zinc/84/38/22/173843822.db2.gz CENHBNCARATTMY-UHFFFAOYSA-N 0 0 239.227 2.007 40 5 BEBBRN COc1cc([N+](=O)[O-])c(C)cc1C(C)=O ZINC000001683801 175017571 /nfs/dbraw/zinc/01/75/71/175017571.db2.gz YRHPQJLIPWEXJU-UHFFFAOYSA-N 0 0 209.201 2.114 40 5 BEBBRN COc1cc([N+](=O)[O-])c(C=O)cc1Cl ZINC000306145241 175017650 /nfs/dbraw/zinc/01/76/50/175017650.db2.gz VPTCGOFABDDIRC-UHFFFAOYSA-N 0 0 215.592 2.069 40 5 BEBBRN COc1cc([N+](=O)[O-])cc2cccnc21 ZINC000002506122 175018047 /nfs/dbraw/zinc/01/80/47/175018047.db2.gz DDZOFSUAHDCNQO-UHFFFAOYSA-N 0 0 204.185 2.152 40 5 BEBBRN COc1cc([N+](=O)[O-])c(=O)c2c(C)cc(C)[nH]c1-2 ZINC000008782779 175018189 /nfs/dbraw/zinc/01/81/89/175018189.db2.gz MELOSDTZRSNBKR-UHFFFAOYSA-N 0 0 248.238 2.474 40 5 BEBBRN COc1ccc(-n2cccc2C=O)cc1[N+](=O)[O-] ZINC000223741897 175044220 /nfs/dbraw/zinc/04/42/20/175044220.db2.gz MAGUSWPTMGWPSU-UHFFFAOYSA-N 0 0 246.222 2.207 40 5 BEBBRN COc1ccc2[nH]cc(/C=C\[N+](=O)[O-])c2c1 ZINC000004901394 175201918 /nfs/dbraw/zinc/20/19/18/175201918.db2.gz NAIAZIKEFZGLDL-PLNGDYQASA-N 0 0 218.212 2.424 40 5 BEBBRN COc1ccc2ncccc2c1[N+](=O)[O-] ZINC000001685896 175230110 /nfs/dbraw/zinc/23/01/10/175230110.db2.gz RYJDGHWDTDEBGQ-UHFFFAOYSA-N 0 0 204.185 2.152 40 5 in-vitro BEBBRN COC(=O)c1c(Cl)c([N+](=O)[O-])ccc1OC ZINC000498051020 533685393 /nfs/dbraw/zinc/68/53/93/533685393.db2.gz CMDGIWVHWPFPDB-UHFFFAOYSA-N 0 0 245.618 2.043 40 5 BEBBRN CCNc1nccc(Br)c1[N+](=O)[O-] ZINC000039956532 520371379 /nfs/dbraw/zinc/37/13/79/520371379.db2.gz VSLWTYWITHJLAM-UHFFFAOYSA-N 0 0 246.064 2.184 40 5 BEBBRN CCNc1ncc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000039956536 520368995 /nfs/dbraw/zinc/36/89/95/520368995.db2.gz KFALHRQMODQZHA-UHFFFAOYSA-N 0 0 235.165 2.440 40 5 BEBBRN O=[N+]([O-])c1cccc2c(Cl)ncnc21 ZINC000021987233 590276513 /nfs/dbraw/zinc/27/65/13/590276513.db2.gz YNIKQCKETYIRTH-UHFFFAOYSA-N 0 0 209.592 2.191 40 5 BEBBRN CN(C)c1nc(=O)c2c(ccc3ccccc32)o1 ZINC000001611189 342705807 /nfs/dbraw/zinc/70/58/07/342705807.db2.gz VXJCWYPPEPHYSJ-UHFFFAOYSA-N 0 0 240.262 2.407 40 5 BEBBRN Cc1ccc2nc3ccccc3[n+]([O-])c2c1 ZINC000006071349 342773284 /nfs/dbraw/zinc/77/32/84/342773284.db2.gz UJWVEXVOFLBGFM-UHFFFAOYSA-N 0 0 210.236 2.330 40 5 BEBBRN CCOC(=N)c1cc([N+](=O)[O-])ccc1C ZINC000050441269 344692057 /nfs/dbraw/zinc/69/20/57/344692057.db2.gz NKGKHBYFIBXYJT-UHFFFAOYSA-N 0 0 208.217 2.265 40 5 BEBBRN O=[N+]([O-])c1cc2cccnc2nc1Cl ZINC000005338217 346188172 /nfs/dbraw/zinc/18/81/72/346188172.db2.gz KTRXRJOJYKQKKS-UHFFFAOYSA-N 0 0 209.592 2.191 40 5 BEBBRN O=[N+]([O-])Cc1ccc(Br)cc1 ZINC000034485084 346296112 /nfs/dbraw/zinc/29/61/12/346296112.db2.gz XELWURJCOUZILE-UHFFFAOYSA-N 0 0 216.034 2.226 40 5 BEBBRN Cc1cn(Cc2ccccc2C)nc1[N+](=O)[O-] ZINC000281148238 179293618 /nfs/dbraw/zinc/29/36/18/179293618.db2.gz KNJDRKQGJMGBDD-UHFFFAOYSA-N 0 0 231.255 2.456 40 5 BEBBRN Cc1ccc(C2OCC(C)([N+](=O)[O-])CO2)cc1 ZINC000001641672 190972832 /nfs/dbraw/zinc/97/28/32/190972832.db2.gz MALGSGSNCVPZOV-UHFFFAOYSA-N 0 0 237.255 2.076 40 5 BEBBRN COC(/C=C/c1ccc([N+](=O)[O-])cc1)OC ZINC000001646386 190972945 /nfs/dbraw/zinc/97/29/45/190972945.db2.gz VDHKGYLYSYUPHZ-VMPITWQZSA-N 0 0 223.228 2.227 40 5 BEBBRN Cc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 ZINC000034295842 180079794 /nfs/dbraw/zinc/07/97/94/180079794.db2.gz PVDULBTYINRCFT-UHFFFAOYSA-N 0 0 211.608 2.433 40 5 BEBBRN O=[N+]([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1c1ccco1 ZINC000017194812 363045068 /nfs/dbraw/zinc/04/50/68/363045068.db2.gz GJUPVGNLPWPQKP-MKHNBGRSSA-N 0 0 205.213 2.214 40 5 BEBBRN O=[N+]([O-])c1n[nH]c2ccc(Br)cc21 ZINC000089196565 188144072 /nfs/dbraw/zinc/14/40/72/188144072.db2.gz GNKAEVBTKRALDH-UHFFFAOYSA-N 0 0 242.032 2.234 40 5 BEBBRN CCc1[nH]c2c(cccc2[N+](=O)[O-])c(=O)c1C ZINC000685937956 538761496 /nfs/dbraw/zinc/76/14/96/538761496.db2.gz CXLMFNKEADZHLE-UHFFFAOYSA-N 0 0 232.239 2.307 40 5 BEBBRN CCc1c(C)[nH]c2cccc([N+](=O)[O-])c2c1=O ZINC000685938239 538763778 /nfs/dbraw/zinc/76/37/78/538763778.db2.gz MRJOPRMSAVDJKS-UHFFFAOYSA-N 0 0 232.239 2.307 40 5 BEBBRN CCc1c(C)[nH]c2c(cccc2[N+](=O)[O-])c1=O ZINC000685938230 538763822 /nfs/dbraw/zinc/76/38/22/538763822.db2.gz MDBMHIIMOBJHEV-UHFFFAOYSA-N 0 0 232.239 2.307 40 5 BEBBRN CCCCCC[C@@H](C[N+](=O)[O-])OC(C)=O ZINC000001634219 357036654 /nfs/dbraw/zinc/03/66/54/357036654.db2.gz WGLPWYQGGICBOF-JTQLQIEISA-N 0 0 217.265 2.165 40 5 BEBBRN COC(=O)CCSc1ccc([N+](=O)[O-])cc1 ZINC000001687697 357133731 /nfs/dbraw/zinc/13/37/31/357133731.db2.gz SNRGBLHQKWCUHS-UHFFFAOYSA-N 0 0 241.268 2.250 40 5 BEBBRN O=[N+]([O-])c1ccc2nc(-c3ccccc3)nn2c1 ZINC000001705756 357165282 /nfs/dbraw/zinc/16/52/82/357165282.db2.gz NYVFPMTVCIZFAY-UHFFFAOYSA-N 0 0 240.222 2.305 40 5 BEBBRN O=[N+]([O-])c1ccc(NO)cc1C(F)(F)F ZINC000035644588 358015500 /nfs/dbraw/zinc/01/55/00/358015500.db2.gz FEPOPFNZFBGHBA-UHFFFAOYSA-N 0 0 222.122 2.415 40 5 in-vitro BEBBRN Nc1c(F)c(Br)ccc1[N+](=O)[O-] ZINC000238562939 361152366 /nfs/dbraw/zinc/15/23/66/361152366.db2.gz SCAQBSHGBYKWET-UHFFFAOYSA-N 0 0 235.012 2.079 40 5 BEBBRN O=[N+]([O-])c1ccc(OCC(F)F)c(F)c1 ZINC000012397995 370866196 /nfs/dbraw/zinc/86/61/96/370866196.db2.gz KGQYXVZILXZRBL-UHFFFAOYSA-N 0 0 221.134 2.378 40 5 BEBBRN Nc1nc2cc([N+](=O)[O-])c(Cl)cc2s1 ZINC000020154420 371236584 /nfs/dbraw/zinc/23/65/84/371236584.db2.gz RODATZYFYYDDNG-UHFFFAOYSA-N 0 0 229.648 2.440 40 5 BEBBRN O=C1CCCC[C@H]1[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000003017196 371837915 /nfs/dbraw/zinc/83/79/15/371837915.db2.gz OFFGBOIAXPIJKZ-DGCLKSJQSA-N 0 0 249.266 2.388 40 5 BEBBRN C[C@H](c1ccccc1)n1ccc([N+](=O)[O-])n1 ZINC000067799743 205471374 /nfs/dbraw/zinc/47/13/74/205471374.db2.gz APIVRJCVEFESMW-SECBINFHSA-N 0 0 217.228 2.401 40 5 BEBBRN O=[N+]([O-])c1cc2c(cccc2[N+](=O)[O-])o1 ZINC000005665041 182925997 /nfs/dbraw/zinc/92/59/97/182925997.db2.gz MOECQHRJENTFOF-UHFFFAOYSA-N 0 0 208.129 2.249 40 5 BEBBRN Cc1c(F)cc2ccc(C=O)nc2c1[N+](=O)[O-] ZINC000085399774 384941909 /nfs/dbraw/zinc/94/19/09/384941909.db2.gz FHCHPSFFRDGWDR-UHFFFAOYSA-N 0 0 234.186 2.403 40 5 BEBBRN O=Cc1ccc2c(ccc(F)c2[N+](=O)[O-])n1 ZINC000085399738 385168793 /nfs/dbraw/zinc/16/87/93/385168793.db2.gz QUSZCEVMDLYMIE-UHFFFAOYSA-N 0 0 220.159 2.095 40 5 BEBBRN O=C(CN1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000005944443 386651630 /nfs/dbraw/zinc/65/16/30/386651630.db2.gz MUIQMOHFJOGFRN-UHFFFAOYSA-N 0 0 248.282 2.263 40 5 BEBBRN Cc1cc([N+](=O)[O-])c(N2CCOCC2)cc1C ZINC000045957782 132299208 /nfs/dbraw/zinc/29/92/08/132299208.db2.gz KUGGTJGUEMGHOU-UHFFFAOYSA-N 0 0 236.271 2.048 40 5 BEBBRN CC(C)Nc1nn(C(C)C)cc1[N+](=O)[O-] ZINC000095098514 167151200 /nfs/dbraw/zinc/15/12/00/167151200.db2.gz ZYAZROCZAYQGTQ-UHFFFAOYSA-N 0 0 212.253 2.193 40 5 BEBBRN CC(C)[C@@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016468737 167379231 /nfs/dbraw/zinc/37/92/31/167379231.db2.gz SOEWQAGRXNAMRP-SECBINFHSA-N 0 0 236.271 2.369 40 5 BEBBRN CCN(CC)c1ccc([N+](=O)[O-])cc1N ZINC000053278358 169804900 /nfs/dbraw/zinc/80/49/00/169804900.db2.gz UEPQRACIIYQDMH-UHFFFAOYSA-N 0 0 209.249 2.023 40 5 BEBBRN CCC(=O)c1cc([N+](=O)[O-])ccc1OC ZINC000096291508 168255226 /nfs/dbraw/zinc/25/52/26/168255226.db2.gz NXQYUOVDIZGTKF-UHFFFAOYSA-N 0 0 209.201 2.196 40 5 BEBBRN O=[N+]([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1c1ccco1 ZINC000005889054 411417713 /nfs/dbraw/zinc/41/77/13/411417713.db2.gz GJUPVGNLPWPQKP-IFFSRLJSSA-N 0 0 205.213 2.214 40 5 BEBBRN CCOC(=O)/C(F)=C\c1ccc([N+](=O)[O-])cc1 ZINC000008653342 170182305 /nfs/dbraw/zinc/18/23/05/170182305.db2.gz SBTMSTNJVHJCKH-JXMROGBWSA-N 0 0 239.202 2.468 40 5 BEBBRN CCOC(=O)c1cc(F)cc([N+](=O)[O-])c1F ZINC000035333399 170292578 /nfs/dbraw/zinc/29/25/78/170292578.db2.gz WRYSDPSFQVAXCM-UHFFFAOYSA-N 0 0 231.154 2.050 40 5 BEBBRN CCOC(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000035101588 170296055 /nfs/dbraw/zinc/29/60/55/170296055.db2.gz MMGQGMIWZUHCLM-UHFFFAOYSA-N 0 0 229.619 2.425 40 5 BEBBRN CCOP(=O)(OCC)[C@@H](CC)[N+](=O)[O-] ZINC000001676192 170469959 /nfs/dbraw/zinc/46/99/59/170469959.db2.gz UCVFMTDYGKKVPT-ZETCQYMHSA-N 0 0 225.181 2.265 40 5 BEBBRN COc1cc(Cl)c([N+](=O)[O-])cc1OC ZINC000035186582 174990101 /nfs/dbraw/zinc/99/01/01/174990101.db2.gz CPADFRBFGBIDQD-UHFFFAOYSA-N 0 0 217.608 2.265 40 5 BEBBRN C[C@H]1C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)O1 ZINC000001751726 177060892 /nfs/dbraw/zinc/06/08/92/177060892.db2.gz FIPKCEKPLFDUTJ-LRUQUBRESA-N 0 0 233.223 2.314 40 5 BEBBRN Cc1cc([N+](=O)[O-])ccc1Sc1nc[nH]n1 ZINC000070462274 178274336 /nfs/dbraw/zinc/27/43/36/178274336.db2.gz RVTJEEUFPONMCE-UHFFFAOYSA-N 0 0 236.256 2.173 40 5 BEBBRN Nc1cccc2cc3ccccc3[n+]([O-])c12 ZINC000005011166 342756591 /nfs/dbraw/zinc/75/65/91/342756591.db2.gz YQOOHKCFWHYYTO-UHFFFAOYSA-N 0 0 210.236 2.209 40 5 BEBBRN Nc1ccc2nc3ccc(=O)cc-3[nH]c2c1 ZINC000005421053 342763603 /nfs/dbraw/zinc/76/36/03/342763603.db2.gz HXMGWECMEAEGBY-UHFFFAOYSA-N 0 0 211.224 2.071 40 5 BEBBRN Cc1cn(-c2ccc([N+](=O)[O-])cc2F)cn1 ZINC000116679310 342932300 /nfs/dbraw/zinc/93/23/00/342932300.db2.gz SQFOHXFPQHTJRN-UHFFFAOYSA-N 0 0 221.191 2.228 40 5 BEBBRN Nc1cccc2c3ccccc3c(=O)[nH]c12 ZINC000017020551 343390221 /nfs/dbraw/zinc/39/02/21/343390221.db2.gz SWPBPTPKUYDBKQ-UHFFFAOYSA-N 0 0 210.236 2.264 40 5 BEBBRN C[Si](C)(C)CCOCn1ccc([N+](=O)[O-])n1 ZINC000201340009 347883287 /nfs/dbraw/zinc/88/32/87/347883287.db2.gz WTWKGNPLTIGCIV-UHFFFAOYSA-N 0 0 243.339 2.104 40 5 BEBBRN CC(=O)Nc1cc(C)c(C)c([N+](=O)[O-])c1 ZINC000014985821 187819915 /nfs/dbraw/zinc/81/99/15/187819915.db2.gz GTLVZAMPWVMSGU-UHFFFAOYSA-N 0 0 208.217 2.170 40 5 BEBBRN O=[N+]([O-])c1c(F)cccc1OC[C@@H]1CCCO1 ZINC000054268919 188127021 /nfs/dbraw/zinc/12/70/21/188127021.db2.gz QTJAYXIQDJSCLT-QMMMGPOBSA-N 0 0 241.218 2.292 40 5 BEBBRN Nc1ccc2c(c1)C(=O)c1cc([N+](=O)[O-])ccc1-2 ZINC000001580943 356978530 /nfs/dbraw/zinc/97/85/30/356978530.db2.gz URAFCARZCGLOIL-UHFFFAOYSA-N 0 0 240.218 2.388 40 5 BEBBRN NN(Cc1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000001563965 356954517 /nfs/dbraw/zinc/95/45/17/356954517.db2.gz SCZXRUYBEZZKRI-UHFFFAOYSA-N 0 0 243.266 2.475 40 5 BEBBRN CCC1([N+](=O)[O-])COC2(CCCCC2)OC1 ZINC000001631385 357036033 /nfs/dbraw/zinc/03/60/33/357036033.db2.gz LIYKKPDQKTUJFW-UHFFFAOYSA-N 0 0 229.276 2.119 40 5 BEBBRN O=[N+]([O-])c1ccc(Nc2cnns2)cc1 ZINC000006276595 357236800 /nfs/dbraw/zinc/23/68/00/357236800.db2.gz QSKHUUROOGBPBB-UHFFFAOYSA-N 0 0 222.229 2.190 40 5 BEBBRN O=C(Oc1ccco1)c1ccc([N+](=O)[O-])cc1 ZINC000001843183 358961501 /nfs/dbraw/zinc/96/15/01/358961501.db2.gz WAMZEQZVDOMZFT-UHFFFAOYSA-N 0 0 233.179 2.407 40 5 BEBBRN NC(=S)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000049836104 181320276 /nfs/dbraw/zinc/32/02/76/181320276.db2.gz ZDYYQOOAGFKAII-UHFFFAOYSA-N 0 0 248.263 2.489 40 5 BEBBRN Nc1nccc(-c2ccccc2)c1[N+](=O)[O-] ZINC000039118850 181800092 /nfs/dbraw/zinc/80/00/92/181800092.db2.gz LRWZHTAZIWRKOZ-UHFFFAOYSA-N 0 0 215.212 2.239 40 5 BEBBRN O=C1CCCC[C@H]1[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000003017194 371838463 /nfs/dbraw/zinc/83/84/63/371838463.db2.gz OFFGBOIAXPIJKZ-YPMHNXCESA-N 0 0 249.266 2.388 40 5 BEBBRN CN(C)[C@@H]1C=CC[C@H](c2ccccc2)[C@@H]1[N+](=O)[O-] ZINC000031669893 372087498 /nfs/dbraw/zinc/08/74/98/372087498.db2.gz XEFALROTPLJINF-MCIONIFRSA-N 0 0 246.310 2.306 40 5 BEBBRN O=C1NC2(CCCC2)Nc2ccc([N+](=O)[O-])cc21 ZINC000090661431 182797025 /nfs/dbraw/zinc/79/70/25/182797025.db2.gz OYTOIBTZZHOXMR-UHFFFAOYSA-N 0 0 247.254 2.020 40 5 BEBBRN O=[N+]([O-])c1cc2c(cc1OC1CCC1)OCO2 ZINC000217725310 182925572 /nfs/dbraw/zinc/92/55/72/182925572.db2.gz VTQVMNBIFOCCAM-UHFFFAOYSA-N 0 0 237.211 2.255 40 5 BEBBRN O=[N+]([O-])c1ccn(CCc2ccccc2)n1 ZINC000071978599 182954845 /nfs/dbraw/zinc/95/48/45/182954845.db2.gz ISMNKKXDTAICEQ-UHFFFAOYSA-N 0 0 217.228 2.034 40 5 BEBBRN O=c1ccc2nccc3c4ccccc4n1c32 ZINC000000898052 183002083 /nfs/dbraw/zinc/00/20/83/183002083.db2.gz ZERVJPYNQLONEK-UHFFFAOYSA-N 0 0 220.231 2.439 40 5 biogenic,in-vitro BEBBRN CCCNC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000043466891 169239265 /nfs/dbraw/zinc/23/92/65/169239265.db2.gz FIYGMDHHYVQSBA-UHFFFAOYSA-N 0 0 237.259 2.435 40 5 BEBBRN CCNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000046705296 383828744 /nfs/dbraw/zinc/82/87/44/383828744.db2.gz FENRTQKLIQWJBZ-UHFFFAOYSA-N 0 0 243.650 2.390 40 5 BEBBRN O=[N+]([O-])c1ccn(Cc2ccc(F)cc2F)n1 ZINC000071978618 384912413 /nfs/dbraw/zinc/91/24/13/384912413.db2.gz CMGBCZZXEFBOLT-UHFFFAOYSA-N 0 0 239.181 2.118 40 5 BEBBRN O=[N+]([O-])Cc1cccc(Br)c1 ZINC000084915940 384983327 /nfs/dbraw/zinc/98/33/27/384983327.db2.gz YYJPIUFWOYEUMV-UHFFFAOYSA-N 0 0 216.034 2.226 40 5 BEBBRN Cc1cncc(Br)c1[N+](=O)[O-] ZINC000095930497 386556659 /nfs/dbraw/zinc/55/66/59/386556659.db2.gz KUHYGUUDVQBULL-UHFFFAOYSA-N 0 0 217.022 2.061 40 5 BEBBRN CCCCCC1(C)OCC(C)([N+](=O)[O-])CO1 ZINC000001682254 387373552 /nfs/dbraw/zinc/37/35/52/387373552.db2.gz TZPMGBXFJMOFEQ-UHFFFAOYSA-N 0 0 231.292 2.365 40 5 BEBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cnco1 ZINC000224062133 387490873 /nfs/dbraw/zinc/49/08/73/387490873.db2.gz YRAGPTCGCPDANE-UHFFFAOYSA-N 0 0 247.210 2.144 40 5 BEBBRN COC(=O)c1cccc(C(F)(F)F)c1[N+](=O)[O-] ZINC000169801725 387869603 /nfs/dbraw/zinc/86/96/03/387869603.db2.gz JNFNRCFNNSXWEI-UHFFFAOYSA-N 0 0 249.144 2.400 40 5 BEBBRN CCOc1cc(Cl)c(N)c([N+](=O)[O-])c1 ZINC000216732689 388359446 /nfs/dbraw/zinc/35/94/46/388359446.db2.gz ZFDNLGCGIFPFDG-UHFFFAOYSA-N 0 0 216.624 2.229 40 5 BEBBRN COc1cc(Cl)c(NC(C)=O)c([N+](=O)[O-])c1 ZINC000216732835 388359502 /nfs/dbraw/zinc/35/95/02/388359502.db2.gz DBRRPWKXBCTRAI-UHFFFAOYSA-N 0 0 244.634 2.215 40 5 BEBBRN COc1ncc([N+](=O)[O-])cc1C(F)(F)F ZINC000224680662 388567101 /nfs/dbraw/zinc/56/71/01/388567101.db2.gz RZLORGROQJAXPC-UHFFFAOYSA-N 0 0 222.122 2.017 40 5 BEBBRN O=[N+]([O-])c1ccn(CCCOc2ccccc2)n1 ZINC000067799132 388700462 /nfs/dbraw/zinc/70/04/62/388700462.db2.gz NCYBSGFYRHLFKZ-UHFFFAOYSA-N 0 0 247.254 2.260 40 5 BEBBRN Cc1nnc(Sc2ccc([N+](=O)[O-])cc2)[nH]1 ZINC000070462263 388729679 /nfs/dbraw/zinc/72/96/79/388729679.db2.gz XEJGKHWCTLEZCS-UHFFFAOYSA-N 0 0 236.256 2.173 40 5 BEBBRN CCOc1cc([N+](=O)[O-])cc(C=O)c1OCC ZINC000225275478 411179984 /nfs/dbraw/zinc/17/99/84/411179984.db2.gz SINBZSBYFCAIDW-UHFFFAOYSA-N 0 0 239.227 2.205 40 5 BEBBRN CCN1c2ccc([N+](=O)[O-])cc2C(C)(C)C1=O ZINC000057332104 169945985 /nfs/dbraw/zinc/94/59/85/169945985.db2.gz DOVFKPPYNYONNX-UHFFFAOYSA-N 0 0 234.255 2.239 40 5 BEBBRN CCOC(=O)/C(F)=C/c1ccc([N+](=O)[O-])cc1 ZINC000001625469 170182284 /nfs/dbraw/zinc/18/22/84/170182284.db2.gz SBTMSTNJVHJCKH-YFHOEESVSA-N 0 0 239.202 2.468 40 5 BEBBRN CCOCCCNc1ccccc1[N+](=O)[O-] ZINC000021786981 170383668 /nfs/dbraw/zinc/38/36/68/170383668.db2.gz XZYGYBQREWZCEB-UHFFFAOYSA-N 0 0 224.260 2.433 40 5 BEBBRN CC[C@H](C)Nc1nn(CC)cc1[N+](=O)[O-] ZINC000095098524 171350129 /nfs/dbraw/zinc/35/01/29/171350129.db2.gz KXSBNBFVCKCIRJ-ZETCQYMHSA-N 0 0 212.253 2.022 40 5 BEBBRN CCc1nc(Cl)c([N+](=O)[O-])c(Cl)n1 ZINC000001628005 171994716 /nfs/dbraw/zinc/99/47/16/171994716.db2.gz RBGNCLAOWBJWLD-UHFFFAOYSA-N 0 0 222.031 2.254 40 5 BEBBRN Cc1ccccc1-c1n[nH]cc1[N+](=O)[O-] ZINC000042415207 324109902 /nfs/dbraw/zinc/10/99/02/324109902.db2.gz LWKMIUTYKMZMMB-UHFFFAOYSA-N 0 0 203.201 2.293 40 5 BEBBRN CCOc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-] ZINC000039631172 1170324739 /nfs/dbraw/zinc/32/47/39/1170324739.db2.gz IWBFKZGEGJERAS-UHFFFAOYSA-N 0 0 226.188 2.210 40 5 BEBBRN Cc1cc(=O)n2c(cc3cccccc32)n1 ZINC000001620177 342706025 /nfs/dbraw/zinc/70/60/25/342706025.db2.gz LTYBGOZEYMHOCF-UHFFFAOYSA-N 0 0 210.236 2.156 40 5 BEBBRN Cc1ccc2c(ccc3nc(N)nc(N)c32)c1 ZINC000001722910 342711225 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