smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc2[nH]cc([N+](=O)[O-])c12 675068009 537779395 /nfs/dbraw/zinc/77/93/95/537779395.db2.gz MDYMREAXZIRHPW-UHFFFAOYSA-N 0 0 176.175 2.385 10 5 AEBERN CCC[C@@H](C)c1n[nH]cc1[N+](=O)[O-] 725261106 537924315 /nfs/dbraw/zinc/92/43/15/537924315.db2.gz NEEKJANTGQCPGA-ZCFIWIBFSA-N 0 0 183.211 2.222 10 5 AEBERN CCCCCCc1n[nH]cc1[N+](=O)[O-] 725261134 537925157 /nfs/dbraw/zinc/92/51/57/537925157.db2.gz OWAXLRWUNNINTB-UHFFFAOYSA-N 0 0 197.238 2.441 10 5 AEBERN CCC[C@H](C)c1n[nH]cc1[N+](=O)[O-] 725261105 537926522 /nfs/dbraw/zinc/92/65/22/537926522.db2.gz NEEKJANTGQCPGA-LURJTMIESA-N 0 0 183.211 2.222 10 5 AEBERN CCC(C)(C)Cc1n[nH]cc1[N+](=O)[O-] 725261103 537927067 /nfs/dbraw/zinc/92/70/67/537927067.db2.gz NBFBSKFIQVQQNM-UHFFFAOYSA-N 0 0 197.238 2.297 10 5 AEBERN COc1ccc2[nH]cc([N+](=O)[O-])c2c1 145572264 537999246 /nfs/dbraw/zinc/99/92/46/537999246.db2.gz RVXFAGQBAYWEDY-UHFFFAOYSA-N 0 0 192.174 2.085 10 5 AEBERN C=Cc1cc(OC)cc([N+](=O)[O-])c1 148828469 538010778 /nfs/dbraw/zinc/01/07/78/538010778.db2.gz SVXCWBGPVSGMME-UHFFFAOYSA-N 0 0 179.175 2.246 10 5 AEBERN CCOc1cc(C)c([N+](=O)[O-])cc1F 200334079 538183238 /nfs/dbraw/zinc/18/32/38/538183238.db2.gz GOFFPYRPVIXIMY-UHFFFAOYSA-N 0 0 199.181 2.441 10 5 AEBERN C=Cc1ccc(F)cc1[N+](=O)[O-] 222734869 538194546 /nfs/dbraw/zinc/19/45/46/538194546.db2.gz VDPNILKOUSWTNV-UHFFFAOYSA-N 0 0 167.139 2.377 10 5 AEBERN CCCc1cncc([N+](=O)[O-])c1C 669378974 538445273 /nfs/dbraw/zinc/44/52/73/538445273.db2.gz QYNAYSORBOYZKI-UHFFFAOYSA-N 0 0 180.207 2.251 10 5 AEBERN O=[N+]([O-])c1c[nH]c2cc(F)ccc12 675067364 538450911 /nfs/dbraw/zinc/45/09/11/538450911.db2.gz BDAXUUXOIPBIKH-UHFFFAOYSA-N 0 0 180.138 2.215 10 5 AEBERN C=Cc1c(NC)cccc1[N+](=O)[O-] 687807640 571910721 /nfs/dbraw/zinc/91/07/21/571910721.db2.gz FQDSKKPLGXYDSD-UHFFFAOYSA-N 0 0 178.191 2.280 10 5 AEBERN O=[N+]([O-])c1cc(CO)sc1C1CC1 687757300 571953912 /nfs/dbraw/zinc/95/39/12/571953912.db2.gz JVRKCPLQLYVXDA-UHFFFAOYSA-N 0 0 199.231 2.026 10 5 AEBERN C[C@H]1C[C@@H](O)c2cccc([N+](=O)[O-])c21 687757666 571953948 /nfs/dbraw/zinc/95/39/48/571953948.db2.gz LXUUHVFVDFMTSB-IMTBSYHQSA-N 0 0 193.202 2.135 10 5 AEBERN C=COc1ccc(OC)cc1[N+](=O)[O-] 85503325 573017303 /nfs/dbraw/zinc/01/73/03/573017303.db2.gz WOZYERAOPOHTSL-UHFFFAOYSA-N 0 0 195.174 2.126 10 5 AEBERN C=COc1ccc([N+](=O)[O-])c(C)c1 85503203 573050182 /nfs/dbraw/zinc/05/01/82/573050182.db2.gz LEXAXVNZVQLGIV-UHFFFAOYSA-N 0 0 179.175 2.426 10 5 AEBERN C[C@@H](CC1CCCC1)[N+](=O)[O-] 258554429 573157033 /nfs/dbraw/zinc/15/70/33/573157033.db2.gz PROGZRUGOLMJFP-ZETCQYMHSA-N 0 0 157.213 2.232 10 5 AEBERN c1cnc2c(c1)ccc1cncnc12 104684132 573182871 /nfs/dbraw/zinc/18/28/71/573182871.db2.gz XEJJWKBPMCMSJA-UHFFFAOYSA-N 0 0 181.198 2.178 10 5 AEBERN Cc1cc(F)c(F)c(F)c1[N+](=O)[O-] 90367219 573192851 /nfs/dbraw/zinc/19/28/51/573192851.db2.gz KUVHAROVDXTOGN-UHFFFAOYSA-N 0 0 191.108 2.321 10 5 AEBERN O=[N+]([O-])c1ccn(-c2ccccc2)c1 115946871 573235620 /nfs/dbraw/zinc/23/56/20/573235620.db2.gz JDLKXQNNROBMKP-UHFFFAOYSA-N 0 0 188.186 2.386 10 5 AEBERN O=[N+]([O-])c1ccc(O)c2c1CCCC2 230614597 573288354 /nfs/dbraw/zinc/28/83/54/573288354.db2.gz GIMKNXMOFYSDLP-UHFFFAOYSA-N 0 0 193.202 2.179 10 5 AEBERN CCc1c(N)ccc([N+](=O)[O-])c1CC 34770658 571717020 /nfs/dbraw/zinc/71/70/20/571717020.db2.gz DSJYDBUMIWPDFS-UHFFFAOYSA-N 0 0 194.234 2.302 10 5 AEBERN O=[N+]([O-])[C@@H]1CCCc2ccccc21 33606141 573512209 /nfs/dbraw/zinc/51/22/09/573512209.db2.gz USQUNNYHRYDWDE-SNVBAGLBSA-N 0 0 177.203 2.341 10 5 AEBERN CCc1c(OC)cccc1[N+](=O)[O-] 115294938 572615660 /nfs/dbraw/zinc/61/56/60/572615660.db2.gz QHXDWMWMSAWBJS-UHFFFAOYSA-N 0 0 181.191 2.166 10 5 AEBERN O=c1cncc2[nH]cc3ccccc3c1-2 116295662 572680822 /nfs/dbraw/zinc/68/08/22/572680822.db2.gz IJRFCQIHUWLZAO-UHFFFAOYSA-N 0 0 196.209 2.028 10 5 AEBERN C=COc1ccc([N+](=O)[O-])cc1F 85503487 573014263 /nfs/dbraw/zinc/01/42/63/573014263.db2.gz KBNKJEWNYYWTMF-UHFFFAOYSA-N 0 0 183.138 2.256 10 5 AEBERN C=COc1ccc([N+](=O)[O-])cc1OC 85503640 573020043 /nfs/dbraw/zinc/02/00/43/573020043.db2.gz JBZKDDOYCOCUPG-UHFFFAOYSA-N 0 0 195.174 2.126 10 5 AEBERN C=COc1cccc([N+](=O)[O-])c1C 85503496 573051719 /nfs/dbraw/zinc/05/17/19/573051719.db2.gz LNFKPWODXXLOSF-UHFFFAOYSA-N 0 0 179.175 2.426 10 5 AEBERN CC(c1ccc(F)cc1)[N+](=O)[O-] 258639837 573369500 /nfs/dbraw/zinc/36/95/00/573369500.db2.gz YRHWTYZVGMRHCE-LURJTMIESA-N 0 0 169.155 2.163 10 5 AEBERN C=Cn1ncc2ccc([N+](=O)[O-])cc21 205860026 573417438 /nfs/dbraw/zinc/41/74/38/573417438.db2.gz STSOSXYAANVCJT-UHFFFAOYSA-N 0 0 189.174 2.045 10 5 AEBERN Cc1ccc(C(F)F)nc1[N+](=O)[O-] 238448603 573609773 /nfs/dbraw/zinc/60/97/73/573609773.db2.gz OTJPMPDCCXELNM-UHFFFAOYSA-N 0 0 188.133 2.236 10 5 AEBERN C[C@H](CC(C)(C)C)[N+](=O)[O-] 220851164 573589269 /nfs/dbraw/zinc/58/92/69/573589269.db2.gz CSXKPYOTFQSTHE-ZCFIWIBFSA-N 0 0 145.202 2.088 10 5 AEBERN Cc1ncc(C(F)F)cc1[N+](=O)[O-] 238464222 573647501 /nfs/dbraw/zinc/64/75/01/573647501.db2.gz QTQPNDSLNCFXMZ-UHFFFAOYSA-N 0 0 188.133 2.236 10 5 AEBERN C[C@H](O)/C=C/c1ccc([N+](=O)[O-])s1 235536437 573659044 /nfs/dbraw/zinc/65/90/44/573659044.db2.gz SWQFTVRWBMKHDL-SZKDQXIBSA-N 0 0 199.231 2.050 10 5 AEBERN CCC(=O)c1cccc([N+](=O)[O-])c1C 107839558 573659383 /nfs/dbraw/zinc/65/93/83/573659383.db2.gz FYSGDBYLAMAPLG-UHFFFAOYSA-N 0 0 193.202 2.496 10 5 AEBERN CC(C)c1[nH]nc(Cl)c1[N+](=O)[O-] 85018744 573687405 /nfs/dbraw/zinc/68/74/05/573687405.db2.gz MCPKAUVBWZKFPF-UHFFFAOYSA-N 0 0 189.602 2.095 10 5 AEBERN Cc1ncc([N+](=O)[O-])cc1C(F)F 238480002 573692146 /nfs/dbraw/zinc/69/21/46/573692146.db2.gz NPCSJRCMHPWHGW-UHFFFAOYSA-N 0 0 188.133 2.236 10 5 AEBERN Cc1nccc(C(F)F)c1[N+](=O)[O-] 238488563 573730828 /nfs/dbraw/zinc/73/08/28/573730828.db2.gz DPQMMEUVQWYXQN-UHFFFAOYSA-N 0 0 188.133 2.236 10 5 AEBERN Cc1cc(C(F)F)cnc1[N+](=O)[O-] 238512328 573777029 /nfs/dbraw/zinc/77/70/29/573777029.db2.gz XYPUEFVAVMHWGV-UHFFFAOYSA-N 0 0 188.133 2.236 10 5 AEBERN Cc1cccc([N+](=O)[O-])c1C(O)=S 238528094 573803310 /nfs/dbraw/zinc/80/33/10/573803310.db2.gz UGBYPBFVQCJMCX-UHFFFAOYSA-N 0 0 197.215 2.137 10 5 AEBERN CCOCc1ccc([N+](=O)[O-])cc1F 308454641 573853118 /nfs/dbraw/zinc/85/31/18/573853118.db2.gz CREYZRWAHZQIHB-UHFFFAOYSA-N 0 0 199.181 2.270 10 5 AEBERN CCCNc1ncc(C)cc1[N+](=O)[O-] 85426771 573857442 /nfs/dbraw/zinc/85/74/42/573857442.db2.gz HHXNXGNYPXOBGJ-UHFFFAOYSA-N 0 0 195.222 2.120 10 5 AEBERN Cc1ccc([N+](=O)[O-])c(OC(C)C)n1 238164492 573873939 /nfs/dbraw/zinc/87/39/39/573873939.db2.gz LPBNKWRWCUSNOE-UHFFFAOYSA-N 0 0 196.206 2.085 10 5 AEBERN Cc1cc([N+](=O)[O-])c(C(F)F)cn1 238551100 573877498 /nfs/dbraw/zinc/87/74/98/573877498.db2.gz BKPLGCHXNGXETD-UHFFFAOYSA-N 0 0 188.133 2.236 10 5 AEBERN O=[N+]([O-])c1cc(C(F)F)cnc1F 238551460 573877805 /nfs/dbraw/zinc/87/78/05/573877805.db2.gz VITPOVBTLGKNGB-UHFFFAOYSA-N 0 0 192.096 2.067 10 5 AEBERN C/C(=C\c1ccoc1C)[N+](=O)[O-] 321463101 573904630 /nfs/dbraw/zinc/90/46/30/573904630.db2.gz GVEAINXLPJWPPN-AATRIKPKSA-N 0 0 167.164 2.226 10 5 AEBERN CC(C)c1ncc(F)cc1[N+](=O)[O-] 238184395 573917274 /nfs/dbraw/zinc/91/72/74/573917274.db2.gz OHZILRNSJHJJLT-UHFFFAOYSA-N 0 0 184.170 2.252 10 5 AEBERN C/C(=C\c1cnn(C(C)C)c1)[N+](=O)[O-] 308463669 573921035 /nfs/dbraw/zinc/92/10/35/573921035.db2.gz YNAGMMYFQXURRC-XBXARRHUSA-N 0 0 195.222 2.102 10 5 AEBERN Cc1cc(OC(C)C)ncc1[N+](=O)[O-] 238208301 573953531 /nfs/dbraw/zinc/95/35/31/573953531.db2.gz COLJJNZQLWQVDS-UHFFFAOYSA-N 0 0 196.206 2.085 10 5 AEBERN O=[N+]([O-])c1cc2c(cc1Cl)OCC2 247422348 574017857 /nfs/dbraw/zinc/01/78/57/574017857.db2.gz ROXWPNWNRFWFEI-UHFFFAOYSA-N 0 0 199.593 2.183 10 5 AEBERN Cc1ccc2nccc([N+](=O)[O-])c2c1 215565945 574038434 /nfs/dbraw/zinc/03/84/34/574038434.db2.gz ZSDQFITXJYTOOZ-UHFFFAOYSA-N 0 0 188.186 2.451 10 5 AEBERN CSc1cc(F)cc([N+](=O)[O-])c1 87800406 574038524 /nfs/dbraw/zinc/03/85/24/574038524.db2.gz CIFIPPUXCFBHKM-UHFFFAOYSA-N 0 0 187.195 2.456 10 5 AEBERN Cc1nn(C(C)(C)C)c(C)c1[N+](=O)[O-] 247877398 574041518 /nfs/dbraw/zinc/04/15/18/574041518.db2.gz AUWIZBBCAAIBKM-UHFFFAOYSA-N 0 0 197.238 2.163 10 5 AEBERN C=C=CCNc1ccsc1[N+](=O)[O-] 1163398524 760841229 /nfs/dbraw/zinc/84/12/29/760841229.db2.gz WGVDPXINUPUKMR-UHFFFAOYSA-N 0 0 196.231 2.409 10 5 AEBERN C=C=CCNc1sccc1[N+](=O)[O-] 1186571849 761572258 /nfs/dbraw/zinc/57/22/58/761572258.db2.gz OXAYOLLNBDSEGD-UHFFFAOYSA-N 0 0 196.231 2.409 10 5 AEBERN Cc1cc(C)c([N+](=O)[O-])c(C)c1N 32221464 1169064766 /nfs/dbraw/zinc/06/47/66/1169064766.db2.gz CLNCRNJUFHMIAE-UHFFFAOYSA-N 0 0 180.207 2.102 10 5 AEBERN O=[N+]([O-])c1ccc(OC2CC2)cc1 81119019 1169105477 /nfs/dbraw/zinc/10/54/77/1169105477.db2.gz GKYPXDDNSHMVLC-UHFFFAOYSA-N 0 0 179.175 2.136 10 5 AEBERN CCc1cc2c(cc1[N+](=O)[O-])NCC2 88259897 1169125243 /nfs/dbraw/zinc/12/52/43/1169125243.db2.gz HPJPRDMOSBREFH-UHFFFAOYSA-N 0 0 192.218 2.125 10 5 AEBERN O=[N+]([O-])c1ccc(F)cc1OC1CC1 95735570 1169128499 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5 AEBERN Cc1c(OC2CC2)cccc1[N+](=O)[O-] 95735672 1169130168 /nfs/dbraw/zinc/13/01/68/1169130168.db2.gz NTDJSEJHMYHMSI-UHFFFAOYSA-N 0 0 193.202 2.444 10 5 AEBERN O=[N+]([O-])c1cccc(OC2CC2)c1 95720597 1169130331 /nfs/dbraw/zinc/13/03/31/1169130331.db2.gz WZRLFAHSIQLFJG-UHFFFAOYSA-N 0 0 179.175 2.136 10 5 AEBERN O=[N+]([O-])c1ccc(OC2CC2)cc1F 95735629 1169130378 /nfs/dbraw/zinc/13/03/78/1169130378.db2.gz CNMFAJOWMMRRPS-UHFFFAOYSA-N 0 0 197.165 2.275 10 5 AEBERN Cc1cc(OC2CC2)cc([N+](=O)[O-])c1 95735500 1169130783 /nfs/dbraw/zinc/13/07/83/1169130783.db2.gz ZLMGTPHRSMXLIU-UHFFFAOYSA-N 0 0 193.202 2.444 10 5 AEBERN Cc1cc([N+](=O)[O-])ccc1OC1CC1 95735586 1169131051 /nfs/dbraw/zinc/13/10/51/1169131051.db2.gz SEBMGYFFMQGYFU-UHFFFAOYSA-N 0 0 193.202 2.444 10 5 AEBERN Cc1ccc(F)c(F)c1[N+](=O)[O-] 95931482 1169132601 /nfs/dbraw/zinc/13/26/01/1169132601.db2.gz GFANTEIXQHMGKZ-UHFFFAOYSA-N 0 0 173.118 2.181 10 5 AEBERN CO[C@H](C)c1ccccc1[N+](=O)[O-] 113499113 1169150862 /nfs/dbraw/zinc/15/08/62/1169150862.db2.gz TWOGCVGGIOZDQQ-SSDOTTSWSA-N 0 0 181.191 2.302 10 5 AEBERN CCCNc1cc([N+](=O)[O-])c(C)cn1 133571986 1169188580 /nfs/dbraw/zinc/18/85/80/1169188580.db2.gz RGHQBYDVZQSSCC-UHFFFAOYSA-N 0 0 195.222 2.120 10 5 AEBERN Nc1cc([N+](=O)[O-])c2ccccc2c1 139949414 1169202343 /nfs/dbraw/zinc/20/23/43/1169202343.db2.gz QMXYWTRTKVSGPG-UHFFFAOYSA-N 0 0 188.186 2.330 10 5 AEBERN Cc1ccnc(OC(C)C)c1[N+](=O)[O-] 238166006 1169418369 /nfs/dbraw/zinc/41/83/69/1169418369.db2.gz BCDGEERAPLHDTO-UHFFFAOYSA-N 0 0 196.206 2.085 10 5 AEBERN C=Cc1c(OC)cccc1[N+](=O)[O-] 143779732 566266965 /nfs/dbraw/zinc/26/69/65/566266965.db2.gz FADSGNHYOSOBFR-UHFFFAOYSA-N 0 0 179.175 2.246 10 5 AEBERN Cc1ccc2c([N+](=O)[O-])c[nH]c2c1 197454271 566276622 /nfs/dbraw/zinc/27/66/22/566276622.db2.gz WQECWYCHLUBUJS-UHFFFAOYSA-N 0 0 176.175 2.385 10 5 AEBERN O=[N+]([O-])c1cccc(C2=NCCC2)c1 22002987 571683036 /nfs/dbraw/zinc/68/30/36/571683036.db2.gz YYFHTHRSNMJLDW-UHFFFAOYSA-N 0 0 190.202 2.178 10 5 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Cc1nn([C@H](C)C(C)C)cc1[N+](=O)[O-] 334578629 346355133 /nfs/dbraw/zinc/35/51/33/346355133.db2.gz LFKZDWNHVQGCQE-MRVPVSSYSA-N 0 0 197.238 2.317 10 5 AEBERN CC1CN(c2ccccc2[N+](=O)[O-])C1 336362038 346458437 /nfs/dbraw/zinc/45/84/37/346458437.db2.gz BPRCVSRIFOIBDT-UHFFFAOYSA-N 0 0 192.218 2.051 10 5 AEBERN CC(C)(C)[C@H]1CC[N@+](C)([O-])CC1 584600997 346720327 /nfs/dbraw/zinc/72/03/27/346720327.db2.gz DHJCGDOQJSKZEP-HOMQSWHASA-N 0 0 171.284 2.387 10 5 AEBERN C/C=C/[C@H](C[N+](=O)[O-])C(C)C 584609271 346725474 /nfs/dbraw/zinc/72/54/74/346725474.db2.gz DOTOFZQEKSYXKB-WTSVBCDHSA-N 0 0 157.213 2.111 10 5 AEBERN C/C=C/[C@@H](C[N+](=O)[O-])C(C)C 584609275 346725556 /nfs/dbraw/zinc/72/55/56/346725556.db2.gz DOTOFZQEKSYXKB-ZJELKQJVSA-N 0 0 157.213 2.111 10 5 AEBERN CC(C)[C@H](C)/C=C/C[N+](=O)[O-] 584609787 346725971 /nfs/dbraw/zinc/72/59/71/346725971.db2.gz VAVAQUGHVPHFBZ-WTSVBCDHSA-N 0 0 157.213 2.111 10 5 AEBERN C/C=C/[C@H](C[N+](=O)[O-])OCCCC 584609892 346725827 /nfs/dbraw/zinc/72/58/27/346725827.db2.gz MNELDDHAGBBGHX-OTQAPUNGSA-N 0 0 187.239 2.025 10 5 AEBERN C/C=C/[C@@H](C[N+](=O)[O-])c1ccco1 584609766 346725865 /nfs/dbraw/zinc/72/58/65/346725865.db2.gz ZHNHNRIQLMMKSN-KHVHVRLGSA-N 0 0 181.191 2.216 10 5 AEBERN C/C=C/[C@H](C[N+](=O)[O-])c1ccco1 584609765 346725897 /nfs/dbraw/zinc/72/58/97/346725897.db2.gz ZHNHNRIQLMMKSN-BYDTYLDUSA-N 0 0 181.191 2.216 10 5 AEBERN CC(C)[C@@H](C)/C=C/C[N+](=O)[O-] 584609788 346725964 /nfs/dbraw/zinc/72/59/64/346725964.db2.gz VAVAQUGHVPHFBZ-ZJELKQJVSA-N 0 0 157.213 2.111 10 5 AEBERN C/C=C/[C@@H](C[N+](=O)[O-])OCCCC 584609891 346726097 /nfs/dbraw/zinc/72/60/97/346726097.db2.gz MNELDDHAGBBGHX-DNQSNQRASA-N 0 0 187.239 2.025 10 5 AEBERN COc1ccccc1[C@@H](C)C[N+](=O)[O-] 584610313 346726359 /nfs/dbraw/zinc/72/63/59/346726359.db2.gz HDJBQGWADIYACI-QMMMGPOBSA-N 0 0 195.218 2.075 10 5 AEBERN CC[C@H](O)c1cc(C)ccc1[N+](=O)[O-] 584613327 346728545 /nfs/dbraw/zinc/72/85/45/346728545.db2.gz CLHLBNZNEHAQRP-JTQLQIEISA-N 0 0 195.218 2.347 10 5 AEBERN CC[C@@H](O)c1cc(C)ccc1[N+](=O)[O-] 584613330 346728703 /nfs/dbraw/zinc/72/87/03/346728703.db2.gz CLHLBNZNEHAQRP-SNVBAGLBSA-N 0 0 195.218 2.347 10 5 AEBERN O=[N+]([O-])CCSC1CCCCC1 584615743 346729362 /nfs/dbraw/zinc/72/93/62/346729362.db2.gz PLDXKCIHQGZNKW-UHFFFAOYSA-N 0 0 189.280 2.329 10 5 AEBERN c1nc2ccc3n[nH]c4ccc(n1)c2c34 584617044 346729963 /nfs/dbraw/zinc/72/99/63/346729963.db2.gz CGFPQMLFTPTPOZ-UHFFFAOYSA-N 0 0 194.197 2.097 10 5 AEBERN C[C@H](C[N+](=O)[O-])c1cccc(F)c1 584616691 346730064 /nfs/dbraw/zinc/73/00/64/346730064.db2.gz XNXMHCGLLKHXOT-SSDOTTSWSA-N 0 0 183.182 2.206 10 5 AEBERN C[C@@H](C[N+](=O)[O-])c1cccc(F)c1 584616692 346730150 /nfs/dbraw/zinc/73/01/50/346730150.db2.gz XNXMHCGLLKHXOT-ZETCQYMHSA-N 0 0 183.182 2.206 10 5 AEBERN O=[N+]([O-])c1ccc(C2=NCCC2)cc1 584623248 346731833 /nfs/dbraw/zinc/73/18/33/346731833.db2.gz BTXSXGFPKYXRGO-UHFFFAOYSA-N 0 0 190.202 2.178 10 5 AEBERN C=Cc1cc([N+](=O)[O-])ccc1C=O 584636067 346737576 /nfs/dbraw/zinc/73/75/76/346737576.db2.gz VAVNCYGMIOOWRY-UHFFFAOYSA-N 0 0 177.159 2.050 10 5 AEBERN CC(C)(C)[C@H]1CC[N@@+](C)([O-])CC1 584650826 346742448 /nfs/dbraw/zinc/74/24/48/346742448.db2.gz DHJCGDOQJSKZEP-JGZJWPJOSA-N 0 0 171.284 2.387 10 5 AEBERN c1ccc2nc3cnccc3nc2c1 584650229 346742494 /nfs/dbraw/zinc/74/24/94/346742494.db2.gz RAPMCFNYFAPCGO-UHFFFAOYSA-N 0 0 181.198 2.178 10 5 AEBERN C[C@@H]1CCCC=C1C[N+](=O)[O-] 584657437 346744398 /nfs/dbraw/zinc/74/43/98/346744398.db2.gz FSSRIORXMKZYSG-SSDOTTSWSA-N 0 0 155.197 2.010 10 5 AEBERN C[C@H]1CCCC=C1C[N+](=O)[O-] 584657438 346744421 /nfs/dbraw/zinc/74/44/21/346744421.db2.gz FSSRIORXMKZYSG-ZETCQYMHSA-N 0 0 155.197 2.010 10 5 AEBERN CO/C=C/c1ccc([N+](=O)[O-])s1 584657674 346744593 /nfs/dbraw/zinc/74/45/93/346744593.db2.gz CNRZVHJCNLGTDH-SNAWJCMRSA-N 0 0 185.204 2.273 10 5 AEBERN O=[N+]([O-])c1ccc(C2CCC2)cn1 584880549 346747555 /nfs/dbraw/zinc/74/75/55/346747555.db2.gz DWSZBYCDSXMQLC-UHFFFAOYSA-N 0 0 178.191 2.257 10 5 AEBERN CC(C)=CCCn1nccc1[N+](=O)[O-] 594885254 346852868 /nfs/dbraw/zinc/85/28/68/346852868.db2.gz CVGUIRKAZJSAID-UHFFFAOYSA-N 0 0 195.222 2.148 10 5 AEBERN CC1(C)CC(n2cc([N+](=O)[O-])cn2)C1 601074582 346920689 /nfs/dbraw/zinc/92/06/89/346920689.db2.gz BBKGKKLCKAOBLJ-UHFFFAOYSA-N 0 0 195.222 2.152 10 5 AEBERN C[C@@H]1CCN1c1ccsc1[N+](=O)[O-] 601107513 346922610 /nfs/dbraw/zinc/92/26/10/346922610.db2.gz AAOSMWHBPDVGAG-ZCFIWIBFSA-N 0 0 198.247 2.255 10 5 AEBERN C[C@H]1CCN1c1ccsc1[N+](=O)[O-] 601107512 346922621 /nfs/dbraw/zinc/92/26/21/346922621.db2.gz AAOSMWHBPDVGAG-LURJTMIESA-N 0 0 198.247 2.255 10 5 AEBERN CC1CN(c2ccsc2[N+](=O)[O-])C1 601143854 346922721 /nfs/dbraw/zinc/92/27/21/346922721.db2.gz LMKVAMUWCJICOW-UHFFFAOYSA-N 0 0 198.247 2.112 10 5 AEBERN C[C@H]1CCN1c1ccccc1[N+](=O)[O-] 604403084 346962637 /nfs/dbraw/zinc/96/26/37/346962637.db2.gz IEVUDRWTSXJMAS-QMMMGPOBSA-N 0 0 192.218 2.193 10 5 AEBERN C[C@@H]1CCN1c1ccccc1[N+](=O)[O-] 604403083 346962798 /nfs/dbraw/zinc/96/27/98/346962798.db2.gz IEVUDRWTSXJMAS-MRVPVSSYSA-N 0 0 192.218 2.193 10 5 AEBERN Cc1ccc([N+](=O)[O-])cc1OCCF 610286014 347022708 /nfs/dbraw/zinc/02/27/08/347022708.db2.gz FRRIWFMZRSYKKN-UHFFFAOYSA-N 0 0 199.181 2.252 10 5 AEBERN CC[C@@H](C)Cn1cc([N+](=O)[O-])c(C)n1 611534410 347039359 /nfs/dbraw/zinc/03/93/59/347039359.db2.gz NNGDNTCQTXRCSF-SSDOTTSWSA-N 0 0 197.238 2.146 10 5 AEBERN CCCCCn1cc([N+](=O)[O-])c(C)n1 611534390 347039478 /nfs/dbraw/zinc/03/94/78/347039478.db2.gz GQOBSWKNDXTDCY-UHFFFAOYSA-N 0 0 197.238 2.290 10 5 AEBERN CC[C@H](C)Cn1cc([N+](=O)[O-])c(C)n1 611534411 347039599 /nfs/dbraw/zinc/03/95/99/347039599.db2.gz NNGDNTCQTXRCSF-ZETCQYMHSA-N 0 0 197.238 2.146 10 5 AEBERN CC(C)Cc1ccncc1[N+](=O)[O-] 616568735 347096381 /nfs/dbraw/zinc/09/63/81/347096381.db2.gz DWZKQIZOSPTPIY-UHFFFAOYSA-N 0 0 180.207 2.188 10 5 AEBERN CCCCc1ccncc1[N+](=O)[O-] 616570527 347098979 /nfs/dbraw/zinc/09/89/79/347098979.db2.gz SOLVSUJIAXJXLF-UHFFFAOYSA-N 0 0 180.207 2.332 10 5 AEBERN CC(C)CCCn1nccc1[N+](=O)[O-] 617453117 347175649 /nfs/dbraw/zinc/17/56/49/347175649.db2.gz BFNPSUSEWWJLLB-UHFFFAOYSA-N 0 0 197.238 2.228 10 5 AEBERN CC(C)CCCn1cnc([N+](=O)[O-])c1 617452298 347176275 /nfs/dbraw/zinc/17/62/75/347176275.db2.gz CPTYYMLXKCKGTF-UHFFFAOYSA-N 0 0 197.238 2.228 10 5 AEBERN CCCn1cc([N+](=O)[O-])c(C2CC2)n1 618146983 347187126 /nfs/dbraw/zinc/18/71/26/347187126.db2.gz GVNRWTZRSOCUDH-UHFFFAOYSA-N 0 0 195.222 2.079 10 5 AEBERN CCSc1ncc(C)cc1[N+](=O)[O-] 348077 351276000 /nfs/dbraw/zinc/27/60/00/351276000.db2.gz XTVSLBPMKKTFGM-UHFFFAOYSA-N 0 0 198.247 2.410 10 5 AEBERN CCOc1ccc(C)c([N+](=O)[O-])c1 1603335 351290243 /nfs/dbraw/zinc/29/02/43/351290243.db2.gz DMMYNNHVBWPYKG-UHFFFAOYSA-N 0 0 181.191 2.302 10 5 AEBERN CC(c1ccccc1)[N+](=O)[O-] 2029499 351302223 /nfs/dbraw/zinc/30/22/23/351302223.db2.gz GJOVHPKYFFGKCY-ZETCQYMHSA-N 0 0 151.165 2.024 10 5 in-vitro AEBERN O=[N+]([O-])c1cccc2cnsc12 3643268 351318641 /nfs/dbraw/zinc/31/86/41/351318641.db2.gz XYFHXKUXMXHTPU-UHFFFAOYSA-N 0 0 180.188 2.205 10 5 AEBERN O=[N+]([O-])c1ccc(-c2cscn2)o1 6093573 351350121 /nfs/dbraw/zinc/35/01/21/351350121.db2.gz NOMAVCLLBXUQRD-UHFFFAOYSA-N 0 0 196.187 2.311 10 5 AEBERN O=[N+]([O-])c1cccc2cc(F)cnc12 6094463 351350444 /nfs/dbraw/zinc/35/04/44/351350444.db2.gz FTSQENVATJUJTE-UHFFFAOYSA-N 0 0 192.149 2.282 10 5 AEBERN O=c1nc2cc[nH]cc-2c2ccccc12 13523945 351370101 /nfs/dbraw/zinc/37/01/01/351370101.db2.gz PHKKGRKUGQPYDX-UHFFFAOYSA-N 0 0 196.209 2.076 10 5 AEBERN CC(C)CNc1ccncc1[N+](=O)[O-] 20370181 351403568 /nfs/dbraw/zinc/40/35/68/351403568.db2.gz YDVITAHTKJXAAD-UHFFFAOYSA-N 0 0 195.222 2.058 10 5 AEBERN O=[N+]([O-])/C=C/Cc1ccccc1 34574999 351443549 /nfs/dbraw/zinc/44/35/49/351443549.db2.gz PYMAXAMTORYOFP-XBXARRHUSA-N 0 0 163.176 2.020 10 5 AEBERN O=[N+]([O-])c1cccc(NC2CC2)c1 35233283 351449794 /nfs/dbraw/zinc/44/97/94/351449794.db2.gz MEYOAHRVKNFOEA-UHFFFAOYSA-N 0 0 178.191 2.169 10 5 AEBERN CCSc1cccc(N)c1[N+](=O)[O-] 35837348 351454362 /nfs/dbraw/zinc/45/43/62/351454362.db2.gz SSHZOSJUCWNWQE-UHFFFAOYSA-N 0 0 198.247 2.289 10 5 AEBERN O=c1[nH]cnc2c1ccc1ccccc12 38416572 351480917 /nfs/dbraw/zinc/48/09/17/351480917.db2.gz BJVYARVTSUNBMW-UHFFFAOYSA-N 0 0 196.209 2.076 10 5 AEBERN CC(C)(Sc1ccccn1)[N+](=O)[O-] 39117233 351493839 /nfs/dbraw/zinc/49/38/39/351493839.db2.gz AFIZLUQQBGNRLZ-UHFFFAOYSA-N 0 0 198.247 2.187 10 5 AEBERN O=[N+]([O-])c1cccc2occc12 39136389 351495729 /nfs/dbraw/zinc/49/57/29/351495729.db2.gz HOPJVUYLPKTWEF-UHFFFAOYSA-N 0 0 163.132 2.341 10 5 AEBERN O=[N+]([O-])c1cccc(-c2ncco2)c1 39215761 351497881 /nfs/dbraw/zinc/49/78/81/351497881.db2.gz IKMVILHYNHJEHJ-UHFFFAOYSA-N 0 0 190.158 2.250 10 5 AEBERN CC[C@@H](C)Nc1cc([N+](=O)[O-])ccn1 43567590 351532469 /nfs/dbraw/zinc/53/24/69/351532469.db2.gz LHVCKBKUMOYHES-SSDOTTSWSA-N 0 0 195.222 2.200 10 5 AEBERN c1cc2ccc3ncn4ccc(n1)c2c34 45238315 351543390 /nfs/dbraw/zinc/54/33/90/351543390.db2.gz NTDOGJIVHYSUMO-UHFFFAOYSA-N 0 0 193.209 2.474 10 5 AEBERN C[C@@H]1C[C@@H]1Nc1ccccc1[N+](=O)[O-] 52290513 351566568 /nfs/dbraw/zinc/56/65/68/351566568.db2.gz OZIBQSWEQORQKT-APPZFPTMSA-N 0 0 192.218 2.415 10 5 AEBERN C[C@@H]1C[C@H]1Nc1ccc([N+](=O)[O-])cc1 52290431 351566772 /nfs/dbraw/zinc/56/67/72/351566772.db2.gz SWNRCQHPHKKBDJ-GMSGAONNSA-N 0 0 192.218 2.415 10 5 AEBERN C[C@@H]1C[C@@H]1Nc1ccc([N+](=O)[O-])cc1 52290427 351567006 /nfs/dbraw/zinc/56/70/06/351567006.db2.gz SWNRCQHPHKKBDJ-XCBNKYQSSA-N 0 0 192.218 2.415 10 5 AEBERN C[C@@H]1C[C@H]1Nc1ccccc1[N+](=O)[O-] 52290519 351567092 /nfs/dbraw/zinc/56/70/92/351567092.db2.gz OZIBQSWEQORQKT-VXNVDRBHSA-N 0 0 192.218 2.415 10 5 AEBERN CCSc1ccc([N+](=O)[O-])cc1N 52841861 351568643 /nfs/dbraw/zinc/56/86/43/351568643.db2.gz AHQDCVJPGZECAX-UHFFFAOYSA-N 0 0 198.247 2.289 10 5 AEBERN O=[N+]([O-])c1ccccc1OC1CC1 90411799 351665527 /nfs/dbraw/zinc/66/55/27/351665527.db2.gz DIVIIFDAYPYCMH-UHFFFAOYSA-N 0 0 179.175 2.136 10 5 AEBERN O=CCc1ccc([N+](=O)[O-])cc1 114670115 351723864 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