smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1oc2ccc([O-])cc2c1[N+](=O)[O-] 98101072 573227921 /nfs/dbraw/zinc/22/79/21/573227921.db2.gz DMAMUNAARAAFAQ-UHFFFAOYSA-N -1 3 194.146 1.629 10 5 ADBEHM CC[C@H](N)c1cccc([O-])c1[N+](=O)[O-] 238318186 573253805 /nfs/dbraw/zinc/25/38/05/573253805.db2.gz SCOUWROZAFKUIG-ZETCQYMHSA-N -1 3 196.206 1.710 10 5 ADBEHM O=c1o[n-]c2ccc([N+](=O)[O-])cc12 196177293 571989244 /nfs/dbraw/zinc/98/92/44/571989244.db2.gz WKAOTVMQFYKFAN-UHFFFAOYSA-N -1 3 180.119 1.029 10 5 ADBEHM O=[N+]([O-])c1c(Cl)n[n-]c1C(F)F 85018757 573686054 /nfs/dbraw/zinc/68/60/54/573686054.db2.gz JCVMTJFEHIMUCQ-UHFFFAOYSA-N -1 3 197.528 1.909 10 5 ADBEHM Cc1nc(C)c([N+](=O)[O-])cc1[O-] 238512263 573777025 /nfs/dbraw/zinc/77/70/25/573777025.db2.gz MXYUNOXFLZBWAQ-UHFFFAOYSA-N -1 3 168.152 1.312 10 5 ADBEHM C=Cc1c([O-])cccc1[N+](=O)[O-] 39038391 574029859 /nfs/dbraw/zinc/02/98/59/574029859.db2.gz GUYSITOUQFPRCG-UHFFFAOYSA-N -1 3 165.148 1.943 10 5 ADBEHM O=Cc1cc2sc([N+](=O)[O-])cc2[n-]1 213912792 571689278 /nfs/dbraw/zinc/68/92/78/571689278.db2.gz NPJMJWAMMAZOGJ-UHFFFAOYSA-N -1 3 196.187 1.950 10 5 ADBEHM O=C(N[O-])Nc1cccc([N+](=O)[O-])c1 140245872 571730018 /nfs/dbraw/zinc/73/00/18/571730018.db2.gz VALGOKROIQQDNC-UHFFFAOYSA-N -1 3 197.150 1.106 10 5 ADBEHM COc1ccc([N+](=O)[O-])c(C)c1[O-] 140865964 571748316 /nfs/dbraw/zinc/74/83/16/571748316.db2.gz WERBGVCZXYBCAV-UHFFFAOYSA-N -1 3 183.163 1.617 10 5 ADBEHM CCN(O)c1ccc([O-])cc1[N+](=O)[O-] 113267152 571777142 /nfs/dbraw/zinc/77/71/42/571777142.db2.gz BHPWCPFXOFBXHQ-UHFFFAOYSA-N -1 3 198.178 1.516 10 5 ADBEHM CCc1cc([N+](=O)[O-])c(=O)[n-]c1C 38583537 571860676 /nfs/dbraw/zinc/86/06/76/571860676.db2.gz CKQWYXMOCLRKIL-UHFFFAOYSA-N -1 3 182.179 1.154 10 5 ADBEHM CCC(=O)c1ccc([N+](=O)[O-])[n-]1 687806318 571866869 /nfs/dbraw/zinc/86/68/69/571866869.db2.gz TXTYCXVZMGFELR-UHFFFAOYSA-N -1 3 168.152 1.516 10 5 ADBEHM C[N-]C(=S)c1ccccc1[N+](=O)[O-] 687727499 571894730 /nfs/dbraw/zinc/89/47/30/571894730.db2.gz RMRXPEXLYRGWHO-UHFFFAOYSA-N -1 3 196.231 1.490 10 5 ADBEHM COc1cc(N)c(C)c([N+](=O)[O-])c1[O-] 687727822 571897695 /nfs/dbraw/zinc/89/76/95/571897695.db2.gz IWDRMFBDPFLFPW-UHFFFAOYSA-N -1 3 198.178 1.200 10 5 ADBEHM O=C1OC[N-]c2c1cccc2[N+](=O)[O-] 687727750 571898827 /nfs/dbraw/zinc/89/88/27/571898827.db2.gz TUZYLIPPJHKEQX-UHFFFAOYSA-N -1 3 194.146 1.135 10 5 ADBEHM CCNc1cc(C)[n-]c(=O)c1[N+](=O)[O-] 687728713 571902776 /nfs/dbraw/zinc/90/27/76/571902776.db2.gz CMPSHVQXQIASNX-UHFFFAOYSA-N -1 3 197.194 1.436 10 5 ADBEHM CCCc1cc(N)c([N+](=O)[O-])c(=O)[n-]1 687728728 571903414 /nfs/dbraw/zinc/90/34/14/571903414.db2.gz KFOCLZDVNZAFMQ-UHFFFAOYSA-N -1 3 197.194 1.230 10 5 ADBEHM COc1c([O-])cc([N+](=O)[O-])cc1O 687751529 571949711 /nfs/dbraw/zinc/94/97/11/571949711.db2.gz YBDUJIFJBZHQHD-UHFFFAOYSA-N -1 3 185.135 1.015 10 5 ADBEHM Cc1cc(C)c([N+](=O)[O-])c(C=O)c1[O-] 687760153 571958514 /nfs/dbraw/zinc/95/85/14/571958514.db2.gz LXDNYNBTCKFHFY-UHFFFAOYSA-N -1 3 195.174 1.730 10 5 ADBEHM Cc1ccc2oc(=O)[n-]c2c1[N+](=O)[O-] 687760607 571960897 /nfs/dbraw/zinc/96/08/97/571960897.db2.gz PYHQURJZYRVUDP-UHFFFAOYSA-N -1 3 194.146 1.750 10 5 ADBEHM CCCCOc1nc[n-]c1[N+](=O)[O-] 687760577 571960933 /nfs/dbraw/zinc/96/09/33/571960933.db2.gz AGAJZUNSNKJLHL-UHFFFAOYSA-N -1 3 185.183 1.497 10 5 ADBEHM CCCCOc1[n-]cnc1[N+](=O)[O-] 687760577 571960935 /nfs/dbraw/zinc/96/09/35/571960935.db2.gz AGAJZUNSNKJLHL-UHFFFAOYSA-N -1 3 185.183 1.497 10 5 ADBEHM CC(C)c1c[n-]c([N+](=O)[O-])n1 219959612 572092186 /nfs/dbraw/zinc/09/21/86/572092186.db2.gz YMXHXLKGEDBLPQ-UHFFFAOYSA-N -1 3 155.157 1.441 10 5 ADBEHM C[C@H](O)Nc1ccc([O-])cc1[N+](=O)[O-] 113182293 572230095 /nfs/dbraw/zinc/23/00/95/572230095.db2.gz DQHIGEDQFYTZCD-YFKPBYRVSA-N -1 3 198.178 1.051 10 5 ADBEHM C[C@@H](O)Nc1ccc([O-])cc1[N+](=O)[O-] 113182291 572231893 /nfs/dbraw/zinc/23/18/93/572231893.db2.gz DQHIGEDQFYTZCD-RXMQYKEDSA-N -1 3 198.178 1.051 10 5 ADBEHM C[C@H](N)c1cccc([O-])c1[N+](=O)[O-] 83591710 572397627 /nfs/dbraw/zinc/39/76/27/572397627.db2.gz GXOUNIXWDGQRTI-YFKPBYRVSA-N -1 3 182.179 1.320 10 5 ADBEHM Cc1ccc([C@H](C)N)c([N+](=O)[O-])c1[O-] 83591755 572397836 /nfs/dbraw/zinc/39/78/36/572397836.db2.gz ANSLHJUINXONDW-LURJTMIESA-N -1 3 196.206 1.629 10 5 ADBEHM Cc1ccc(CN)c([N+](=O)[O-])c1[O-] 83340665 572670557 /nfs/dbraw/zinc/67/05/57/572670557.db2.gz KJAVGLCNBRQVNO-UHFFFAOYSA-N -1 3 182.179 1.068 10 5 ADBEHM CCOc1cc([N+](=O)[O-])c[n-]c1=O 238267698 573069825 /nfs/dbraw/zinc/06/98/25/573069825.db2.gz XSEFKTOUHUJKBB-UHFFFAOYSA-N -1 3 184.151 1.094 10 5 ADBEHM CNc1cc(OC)c([O-])c([N+](=O)[O-])c1 259330081 573114455 /nfs/dbraw/zinc/11/44/55/573114455.db2.gz DRMHLOKVWRSUAA-UHFFFAOYSA-N -1 3 198.178 1.351 10 5 ADBEHM CC[C@@H](N)c1cccc([O-])c1[N+](=O)[O-] 238283115 573127519 /nfs/dbraw/zinc/12/75/19/573127519.db2.gz SCOUWROZAFKUIG-SSDOTTSWSA-N -1 3 196.206 1.710 10 5 ADBEHM O=[N+]([O-])c1cc([O-])cc2c1OCCO2 259378196 573214837 /nfs/dbraw/zinc/21/48/37/573214837.db2.gz GTGTYMFITPQHKM-UHFFFAOYSA-N -1 3 197.146 1.072 10 5 ADBEHM CN(C)c1cc([O-])cc([N+](=O)[O-])c1 220471779 573735742 /nfs/dbraw/zinc/73/57/42/573735742.db2.gz QVPIZNKRHZBJBK-UHFFFAOYSA-N -1 3 182.179 1.366 10 5 ADBEHM O=c1[n-]c2c(F)c([N+](=O)[O-])ccc2o1 216796102 573994511 /nfs/dbraw/zinc/99/45/11/573994511.db2.gz WTEQZEFGEOCQJN-UHFFFAOYSA-N -1 3 198.109 1.168 10 5 ADBEHM CNc1ccc([N+](=O)[O-])cc1[O-] 39205363 343206086 /nfs/dbraw/zinc/20/60/86/343206086.db2.gz NPRASQHMYMJFEG-UHFFFAOYSA-N -1 3 168.152 1.342 10 5 ADBEHM CC(=O)[N-]c1sncc1[N+](=O)[O-] 38434549 166286824 /nfs/dbraw/zinc/28/68/24/166286824.db2.gz XAIQJNBBVILKCH-UHFFFAOYSA-N -1 3 187.180 1.010 10 5 ADBEHM CC(C)(C)c1ccc([N+](=O)[O-])c(=O)[n-]1 261492250 166383582 /nfs/dbraw/zinc/38/35/82/166383582.db2.gz OSGZWWYXABPOOB-UHFFFAOYSA-N -1 3 196.206 1.993 10 5 ADBEHM CCCc1ccc([N+](=O)[O-])c(=O)[n-]1 39074743 167105808 /nfs/dbraw/zinc/10/58/08/167105808.db2.gz QBOABZRMNSYHTF-UHFFFAOYSA-N -1 3 182.179 1.236 10 5 ADBEHM CCNCc1ccc([N+](=O)[O-])c([O-])c1 50516949 167274434 /nfs/dbraw/zinc/27/44/34/167274434.db2.gz HDUACSJPCCWGFZ-UHFFFAOYSA-N -1 3 196.206 1.410 10 5 ADBEHM CCNc1ccc([O-])cc1[N+](=O)[O-] 37163018 167309479 /nfs/dbraw/zinc/30/94/79/167309479.db2.gz HFDWGRDPYHYYMI-UHFFFAOYSA-N -1 3 182.179 1.732 10 5 ADBEHM CNCc1ccc([N+](=O)[O-])c([O-])c1 50516705 168017936 /nfs/dbraw/zinc/01/79/36/168017936.db2.gz YTYPTOONCUVBHS-UHFFFAOYSA-N -1 3 182.179 1.020 10 5 ADBEHM CNc1c([O-])cccc1[N+](=O)[O-] 5329129 168062810 /nfs/dbraw/zinc/06/28/10/168062810.db2.gz YRXTXZPCCCVUOS-UHFFFAOYSA-N -1 3 168.152 1.342 10 5 ADBEHM COc1c([O-])cc(C)cc1[N+](=O)[O-] 95936369 168226427 /nfs/dbraw/zinc/22/64/27/168226427.db2.gz ZTELOMLKLOOWBZ-UHFFFAOYSA-N -1 3 183.163 1.617 10 5 ADBEHM COc1cc([O-])c(C)c([N+](=O)[O-])c1 14986323 168236640 /nfs/dbraw/zinc/23/66/40/168236640.db2.gz YGWXHISJUYYMSR-UHFFFAOYSA-N -1 3 183.163 1.617 10 5 in-vitro ADBEHM COc1cc([O-])ccc1/C=C/[N+](=O)[O-] 2244111 168236862 /nfs/dbraw/zinc/23/68/62/168236862.db2.gz CMUSKJNKYFRPKR-SNAWJCMRSA-N -1 3 195.174 1.648 10 5 ADBEHM COc1cc([N+](=O)[O-])ccc1[N-]N=O 39090585 168239974 /nfs/dbraw/zinc/23/99/74/168239974.db2.gz GMTMBFBCWMNJJS-UHFFFAOYSA-N -1 3 197.150 1.697 10 5 ADBEHM COc1nc2ccc([N+](=O)[O-])cc2[n-]1 95924472 168283915 /nfs/dbraw/zinc/28/39/15/168283915.db2.gz XFOSTMXCLXZDKN-UHFFFAOYSA-N -1 3 193.162 1.480 10 5 ADBEHM COc1nc2cc([N+](=O)[O-])ccc2[n-]1 95924472 168283918 /nfs/dbraw/zinc/28/39/18/168283918.db2.gz XFOSTMXCLXZDKN-UHFFFAOYSA-N -1 3 193.162 1.480 10 5 ADBEHM C[C@@H](Cc1ccc([O-])c(F)c1)[N+](=O)[O-] 2519355 168355078 /nfs/dbraw/zinc/35/50/78/168355078.db2.gz GWBXHCBZPFCOMQ-LURJTMIESA-N -1 3 199.181 1.739 10 5 ADBEHM C[C@@H](N)c1cccc([O-])c1[N+](=O)[O-] 83591711 168371290 /nfs/dbraw/zinc/37/12/90/168371290.db2.gz GXOUNIXWDGQRTI-RXMQYKEDSA-N -1 3 182.179 1.320 10 5 ADBEHM O=C(N[O-])Nc1ccc([N+](=O)[O-])cc1 5007886 169330176 /nfs/dbraw/zinc/33/01/76/169330176.db2.gz DXBVARSUKIUCDK-UHFFFAOYSA-N -1 3 197.150 1.106 10 5 in-vivo ADBEHM CCOc1ccc([N+](=O)[O-])cc1[O-] 141784390 344008415 /nfs/dbraw/zinc/00/84/15/344008415.db2.gz OLAITAANNRHOLM-UHFFFAOYSA-N -1 3 183.163 1.699 10 5 ADBEHM O=[N+]([O-])/C=C/c1c([O-])cc(O)cc1O 2519303 171005937 /nfs/dbraw/zinc/00/59/37/171005937.db2.gz JLRHTJBCKVDOTK-OWOJBTEDSA-N -1 3 197.146 1.051 10 5 ADBEHM O=[N+]([O-])/C=C/c1cc(O)ccc1[O-] 2519272 171006372 /nfs/dbraw/zinc/00/63/72/171006372.db2.gz KWVFZXQRQBNOGT-ONEGZZNKSA-N -1 3 181.147 1.345 10 5 ADBEHM O=[N+]([O-])c1cc([O-])cc(O)c1 13511462 171027370 /nfs/dbraw/zinc/02/73/70/171027370.db2.gz VNIXZWLYQDIGNU-UHFFFAOYSA-N -1 3 155.109 1.006 10 5 ADBEHM CCNc1c([O-])cccc1[N+](=O)[O-] 217859432 344407039 /nfs/dbraw/zinc/40/70/39/344407039.db2.gz XWHFTLHROFPNIT-UHFFFAOYSA-N -1 3 182.179 1.732 10 5 ADBEHM CCc1cc[n-]c(=O)c1[N+](=O)[O-] 306798950 345622099 /nfs/dbraw/zinc/62/20/99/345622099.db2.gz DNWVOLPALFUHJN-UHFFFAOYSA-N -1 3 168.152 1.258 10 5 ADBEHM Cc1c([O-])ccc(F)c1[N+](=O)[O-] 307274321 345940538 /nfs/dbraw/zinc/94/05/38/345940538.db2.gz MPXYKYWUTOGEDN-UHFFFAOYSA-N -1 3 171.127 1.748 10 5 ADBEHM Cc1cc(/C=C/[N+](=O)[O-])ccc1[O-] 2574692 342978076 /nfs/dbraw/zinc/97/80/76/342978076.db2.gz GMFVJKIKUNARMQ-SNAWJCMRSA-N -1 3 179.175 1.948 10 5 ADBEHM Nc1c([O-])cc([N+](=O)[O-])cc1Cl 39235305 343207041 /nfs/dbraw/zinc/20/70/41/343207041.db2.gz SEXJZYMVLHRUTA-UHFFFAOYSA-N -1 3 188.570 1.536 10 5 ADBEHM O=[N+]([O-])c1c[nH]c2cc([O-])cnc12 44712967 343268405 /nfs/dbraw/zinc/26/84/05/343268405.db2.gz NUXGLZKFYWBJLT-UHFFFAOYSA-N -1 3 179.135 1.177 10 5 ADBEHM O=c1nc2ccc([N+](=O)[O-])cc2c[n-]1 78446943 343583103 /nfs/dbraw/zinc/58/31/03/343583103.db2.gz VJNRZFWRBLVNHO-UHFFFAOYSA-N -1 3 191.146 1.244 10 5 ADBEHM Cc1cc(/C=C\[N+](=O)[O-])ccc1[O-] 83307542 343618432 /nfs/dbraw/zinc/61/84/32/343618432.db2.gz GMFVJKIKUNARMQ-PLNGDYQASA-N -1 3 179.175 1.948 10 5 ADBEHM COCOc1ccc([N+](=O)[O-])cc1[O-] 90556407 343676428 /nfs/dbraw/zinc/67/64/28/343676428.db2.gz HRXMMARNIZKHLR-UHFFFAOYSA-N -1 3 199.162 1.283 10 5 ADBEHM CN(C)c1ccc([N+](=O)[O-])cc1[O-] 139447113 343994837 /nfs/dbraw/zinc/99/48/37/343994837.db2.gz KFCUGJIANSVBKA-UHFFFAOYSA-N -1 3 182.179 1.366 10 5 ADBEHM CCCCc1ccc([N+](=O)[O-])c(=O)[n-]1 143273392 344018003 /nfs/dbraw/zinc/01/80/03/344018003.db2.gz IOPQTNAZOQGMEV-UHFFFAOYSA-N -1 3 196.206 1.626 10 5 ADBEHM Cc1cc([N+](=O)[O-])cc([O-])c1C 143900376 344022989 /nfs/dbraw/zinc/02/29/89/344022989.db2.gz GQVYCDUMNSPVOD-UHFFFAOYSA-N -1 3 167.164 1.917 10 5 ADBEHM Cc1ccc([O-])c(/C=C/[N+](=O)[O-])c1 144196596 344024953 /nfs/dbraw/zinc/02/49/53/344024953.db2.gz RJZQDYLHRPZMDZ-SNAWJCMRSA-N -1 3 179.175 1.948 10 5 ADBEHM Cc1cc([O-])c(N)c([N+](=O)[O-])c1 144170502 344024991 /nfs/dbraw/zinc/02/49/91/344024991.db2.gz ANCQJKMTBCUVNU-UHFFFAOYSA-N -1 3 168.152 1.191 10 5 ADBEHM COc1cc([O-])c(OC)c([N+](=O)[O-])c1 145021760 344030994 /nfs/dbraw/zinc/03/09/94/344030994.db2.gz XZEZBBZAZXASQU-UHFFFAOYSA-N -1 3 199.162 1.318 10 5 ADBEHM Cc1c([O-])cc(N)cc1[N+](=O)[O-] 145883718 344036421 /nfs/dbraw/zinc/03/64/21/344036421.db2.gz ZXQWDTHMVAAFOB-UHFFFAOYSA-N -1 3 168.152 1.191 10 5 ADBEHM Cc1c(N)cc([N+](=O)[O-])cc1[O-] 145916011 344037324 /nfs/dbraw/zinc/03/73/24/344037324.db2.gz DWWALOYXPRFLDE-UHFFFAOYSA-N -1 3 168.152 1.191 10 5 ADBEHM Cc1c[n-]c(=NN(C)C)c([N+](=O)[O-])c1 148203120 344050935 /nfs/dbraw/zinc/05/09/35/344050935.db2.gz DVKQWDSSSKDDRY-UHFFFAOYSA-N -1 3 196.210 1.187 10 5 ADBEHM Cc1cc[n-]c(=NN(C)C)c1[N+](=O)[O-] 148227649 344051558 /nfs/dbraw/zinc/05/15/58/344051558.db2.gz SREGDRLWUQSPSK-UHFFFAOYSA-N -1 3 196.210 1.187 10 5 ADBEHM CCc1ccc([O-])cc1[N+](=O)[O-] 149362923 344064429 /nfs/dbraw/zinc/06/44/29/344064429.db2.gz HFNOQSYXXDKYMM-UHFFFAOYSA-N -1 3 167.164 1.863 10 5 ADBEHM COc1cc(OC)c([N+](=O)[O-])cc1[O-] 165310201 344261848 /nfs/dbraw/zinc/26/18/48/344261848.db2.gz YYIVSEJSJMCAOI-UHFFFAOYSA-N -1 3 199.162 1.318 10 5 ADBEHM CN(C)Cc1ccc([O-])c([N+](=O)[O-])c1 165538023 344266053 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