smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)OCc1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000072209185 259315845 /nfs/dbraw/zinc/31/58/45/259315845.db2.gz JSPFMNHVDQGFRL-UHFFFAOYSA-N -1 0 239.227 2.218 40 5 BEBBRM Cc1ccc2nc(C(=O)[O-])ccc2c1[N+](=O)[O-] ZINC000085386044 178973701 /nfs/dbraw/zinc/97/37/01/178973701.db2.gz SZUCGQCXAOMCHS-UHFFFAOYSA-N -1 0 232.195 2.150 40 5 BEBBRM CCOC(=O)c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000073636335 170292599 /nfs/dbraw/zinc/29/25/99/170292599.db2.gz UPPGKFOEZDUZBC-UHFFFAOYSA-N -1 0 245.618 2.131 40 5 BEBBRM CCOc1c(C(=O)[O-])cc(Cl)cc1[N+](=O)[O-] ZINC000057332056 170514070 /nfs/dbraw/zinc/51/40/70/170514070.db2.gz LPJNLKIYEVRHCF-UHFFFAOYSA-N -1 0 245.618 2.345 40 5 BEBBRM Cc1[nH]c2ccc([N+](=O)[O-])cc2c1/C=C/C(=O)[O-] ZINC000044201191 177511916 /nfs/dbraw/zinc/51/19/16/177511916.db2.gz KNSPBWVQNGORIL-HWKANZROSA-N -1 0 246.222 2.482 40 5 BEBBRM CCCOCc1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000072209187 259315930 /nfs/dbraw/zinc/31/59/30/259315930.db2.gz IYOHATUDXWFPKG-UHFFFAOYSA-N -1 0 239.227 2.220 40 5 BEBBRM O=C1CCCCc2cc([O-])c([N+](=O)[O-])cc21 ZINC000005369153 346196785 /nfs/dbraw/zinc/19/67/85/346196785.db2.gz FFCTYVXCAKBUKG-UHFFFAOYSA-N -1 0 221.212 2.210 40 5 BEBBRM C[C@@H](CC(=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000002164962 346494322 /nfs/dbraw/zinc/49/43/22/346494322.db2.gz OOYGSZSFZAVHDA-ZETCQYMHSA-N -1 0 209.201 2.173 40 5 BEBBRM O=[N+]([O-])c1ccc([S-])c(NCl)c1 ZINC000095950084 188321382 /nfs/dbraw/zinc/32/13/82/188321382.db2.gz XIDNLCKZMZIORV-UHFFFAOYSA-N -1 0 204.638 2.449 40 5 BEBBRM Cc1onc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)[O-] ZINC000049453018 356441624 /nfs/dbraw/zinc/44/16/24/356441624.db2.gz VFJLIEUAOCAYLH-UHFFFAOYSA-N -1 0 248.194 2.256 40 5 BEBBRM O=[N+]([O-])c1c([O-])ccc(F)c1Br ZINC000231472312 360452856 /nfs/dbraw/zinc/45/28/56/360452856.db2.gz NRHXZOPTZSJCQL-UHFFFAOYSA-N -1 0 235.996 2.202 40 5 BEBBRM Cc1c(F)c(F)c([N+](=O)[O-])c(C(=O)[O-])c1F ZINC000002540017 371572917 /nfs/dbraw/zinc/57/29/17/371572917.db2.gz LXDITRBZRZATMT-UHFFFAOYSA-N -1 0 235.117 2.019 40 5 BEBBRM COc1cc([N+](=O)[O-])c([O-])cc1Br ZINC000097447147 175017881 /nfs/dbraw/zinc/01/78/81/175017881.db2.gz TWRGNIMFZNDJDQ-UHFFFAOYSA-N -1 0 248.032 2.072 40 5 BEBBRM C[C@@H](SCc1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000006416205 176008628 /nfs/dbraw/zinc/00/86/28/176008628.db2.gz FAIGVYSJWGOAJI-SSDOTTSWSA-N -1 0 241.268 2.301 40 5 BEBBRM Cc1cc2cc([O-])c([N+](=O)[O-])cc2n1C ZINC000032236733 1167478661 /nfs/dbraw/zinc/47/86/61/1167478661.db2.gz LDKJCZFMASHXCF-UHFFFAOYSA-N -1 0 206.201 2.101 40 5 BEBBRM Cc1cc([N+](=O)[O-])cc(C(=O)[O-])c1OC(C)C ZINC000225279481 178269748 /nfs/dbraw/zinc/26/97/48/178269748.db2.gz JKMDOPMTPSIHHA-UHFFFAOYSA-N -1 0 239.227 2.389 40 5 BEBBRM O=C([O-])c1ccc2ccc3cccnc3c2n1 ZINC000001764165 346211125 /nfs/dbraw/zinc/21/11/25/346211125.db2.gz MTAHTDBOMUECCQ-UHFFFAOYSA-N -1 0 224.219 2.481 40 5 BEBBRM Cc1ccc2c(=O)c([N+](=O)[O-])c[n-]c2c1C ZINC000256054026 370637811 /nfs/dbraw/zinc/63/78/11/370637811.db2.gz URDDIQGYWPHEFV-UHFFFAOYSA-N -1 0 218.212 2.465 40 5 BEBBRM O=C([O-])CCc1ccc2ncccc2c1[N+](=O)[O-] ZINC000217768005 182454139 /nfs/dbraw/zinc/45/41/39/182454139.db2.gz OZVZVGXNMMRCJB-UHFFFAOYSA-N -1 0 246.222 2.160 40 5 BEBBRM Cc1ccc(C(=O)[O-])c([N+](=O)[O-])c1Cl ZINC000005542990 385161739 /nfs/dbraw/zinc/16/17/39/385161739.db2.gz MCVLLWSPYPRDBY-UHFFFAOYSA-N -1 0 215.592 2.255 40 5 BEBBRM Cc1onc(-c2ccccc2[N+](=O)[O-])c1C(=O)[O-] ZINC000223179599 385973049 /nfs/dbraw/zinc/97/30/49/385973049.db2.gz HWQOLMPXSSJXJG-UHFFFAOYSA-N -1 0 248.194 2.256 40 5 BEBBRM O=C([O-])C[C@H](C[N+](=O)[O-])c1ccccc1Cl ZINC000057534361 388361333 /nfs/dbraw/zinc/36/13/33/388361333.db2.gz LUBMHQFHRJJOJU-SSDOTTSWSA-N -1 0 243.646 2.175 40 5 BEBBRM Cc1c(Cl)ccc([N+](=O)[O-])c1C(=O)[O-] ZINC000082046710 388723626 /nfs/dbraw/zinc/72/36/26/388723626.db2.gz FHWPBBMYWHFORO-UHFFFAOYSA-N -1 0 215.592 2.255 40 5 BEBBRM Cc1c(Cl)cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-] ZINC000001627228 177595515 /nfs/dbraw/zinc/59/55/15/177595515.db2.gz AFCDPZSIDUTRIX-UHFFFAOYSA-N -1 0 232.579 2.170 40 5 BEBBRM O=C([O-])c1cc2cccnc2c2ncccc12 ZINC000006896478 342785863 /nfs/dbraw/zinc/78/58/63/342785863.db2.gz UCJSMIWAXWPDOJ-UHFFFAOYSA-N -1 0 224.219 2.481 40 5 BEBBRM O=[N+]([O-])c1ccc([O-])cc1OC(F)(F)F ZINC000199787722 259337163 /nfs/dbraw/zinc/33/71/63/259337163.db2.gz FHIQKXYVUPGRLL-UHFFFAOYSA-N -1 0 223.106 2.199 40 5 BEBBRM Cc1cc(-c2csnn2)c([O-])c([N+](=O)[O-])c1 ZINC000035827647 359737963 /nfs/dbraw/zinc/73/79/63/359737963.db2.gz PVDZCDJSMDQCBL-UHFFFAOYSA-N -1 0 237.240 2.127 40 5 BEBBRM O=C([O-])C[C@@H](C[N+](=O)[O-])c1cccc(Cl)c1 ZINC000057534362 182475414 /nfs/dbraw/zinc/47/54/14/182475414.db2.gz NHZKBFOIJRABMU-QMMMGPOBSA-N -1 0 243.646 2.175 40 5 BEBBRM CCCNc1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000019844544 169295047 /nfs/dbraw/zinc/29/50/47/169295047.db2.gz KLNXLEVIRVYFOT-UHFFFAOYSA-N -1 0 224.216 2.115 40 5 BEBBRM CCCOc1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000021981748 169317119 /nfs/dbraw/zinc/31/71/19/169317119.db2.gz NKACWRJUOBYVGP-UHFFFAOYSA-N -1 0 225.200 2.082 40 5 BEBBRM O=C([O-])Cc1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000020457263 385050309 /nfs/dbraw/zinc/05/03/09/385050309.db2.gz GXMADVYEOMUJBZ-UHFFFAOYSA-N -1 0 246.222 2.013 40 5 BEBBRM O=C([O-])C[C@@H](C[N+](=O)[O-])c1ccccc1Cl ZINC000057534360 385360805 /nfs/dbraw/zinc/36/08/05/385360805.db2.gz LUBMHQFHRJJOJU-ZETCQYMHSA-N -1 0 243.646 2.175 40 5 BEBBRM O=C([O-])CCSc1ccccc1[N+](=O)[O-] ZINC000001641099 387231808 /nfs/dbraw/zinc/23/18/08/387231808.db2.gz OHKLQMGZGZMTJL-UHFFFAOYSA-N -1 0 227.241 2.162 40 5 BEBBRM O=C([O-])CCc1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000001691595 387417066 /nfs/dbraw/zinc/41/70/66/387417066.db2.gz IFXFDUMTLUZXAA-UHFFFAOYSA-N -1 0 234.211 2.093 40 5 BEBBRM O=C([O-])CCc1ccc([N+](=O)[O-])cc1Cl ZINC000001750730 387515692 /nfs/dbraw/zinc/51/56/92/387515692.db2.gz PWSXBIUIBRGCNU-UHFFFAOYSA-N -1 0 229.619 2.265 40 5 BEBBRM O=C([O-])Cc1c([N+](=O)[O-])cccc1C(F)(F)F ZINC000169801733 387868650 /nfs/dbraw/zinc/86/86/50/387868650.db2.gz NPLOKIITLFKNKE-UHFFFAOYSA-N -1 0 249.144 2.241 40 5 BEBBRM CC(C)Oc1c(C(=O)[O-])cc(F)cc1[N+](=O)[O-] ZINC000225278383 167284200 /nfs/dbraw/zinc/28/42/00/167284200.db2.gz DVBVQQKUWRTBTK-UHFFFAOYSA-N -1 0 243.190 2.219 40 5 BEBBRM O=[N+]([O-])c1cc2ccccc2[n-]c1=S ZINC000026441131 411342775 /nfs/dbraw/zinc/34/27/75/411342775.db2.gz CDVYFVGSQPVDSR-UHFFFAOYSA-N -1 0 206.226 2.432 40 5 BEBBRM O=C([O-])c1cnc2c3ccc[nH]c3ccc2c1=O ZINC000001625286 342706407 /nfs/dbraw/zinc/70/64/07/342706407.db2.gz XCTTXIYZCLCCAJ-UHFFFAOYSA-N -1 0 240.218 2.187 40 5 BEBBRM O=C([O-])Cc1cccc2nc3ccccc3nc12 ZINC000027555481 398282569 /nfs/dbraw/zinc/28/25/69/398282569.db2.gz NAFPKPVWDZARKW-UHFFFAOYSA-N -1 0 238.246 2.410 40 5 in-vitro BEBBRM Cc1cnoc1-c1ccc([O-])c([N+](=O)[O-])c1 ZINC000085393636 187972561 /nfs/dbraw/zinc/97/25/61/187972561.db2.gz FZVDXDXGUMGDOO-UHFFFAOYSA-N -1 0 220.184 2.264 40 5 BEBBRM O=C([O-])C/C=C/c1cccc([N+](=O)[O-])c1 ZINC000002526420 188274793 /nfs/dbraw/zinc/27/47/93/188274793.db2.gz ODORNFZJPJSKAP-DUXPYHPUSA-N -1 0 207.185 2.083 40 5 in-vitro BEBBRM CC(C)c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1 ZINC000001577724 356966389 /nfs/dbraw/zinc/96/63/89/356966389.db2.gz FVMCLNZPDUOPJC-UHFFFAOYSA-N -1 0 226.188 2.332 40 5 BEBBRM CCC1C(=O)Nc2cc([N+](=O)[O-])ccc2C1=O ZINC000685937364 538761732 /nfs/dbraw/zinc/76/17/32/538761732.db2.gz QQXUJOAYBGTEMJ-UHFFFAOYSA-N -1 0 234.211 2.117 40 5 BEBBRM Cc1cc(C)c2[n-]cc([N+](=O)[O-])c(=O)c2c1 ZINC000256050616 370634584 /nfs/dbraw/zinc/63/45/84/370634584.db2.gz FURYJOMMPGACHN-UHFFFAOYSA-N -1 0 218.212 2.465 40 5 BEBBRM O=C([O-])/C=C/c1c(Cl)cccc1[N+](=O)[O-] ZINC000044201205 182412240 /nfs/dbraw/zinc/41/22/40/182412240.db2.gz MCOQIYNNEZXDHF-SNAWJCMRSA-N -1 0 227.603 2.346 40 5 BEBBRM Cc1cc(-c2cc(=O)o[n-]2)ccc1[N+](=O)[O-] ZINC000071976661 384888863 /nfs/dbraw/zinc/88/88/63/384888863.db2.gz DPIFDYOBSOGXST-UHFFFAOYSA-N -1 0 220.184 2.264 40 5 BEBBRM O=[N+]([O-])c1cc(C(F)(F)F)c(F)cc1[O-] ZINC000198441769 385802334 /nfs/dbraw/zinc/80/23/34/385802334.db2.gz CYLNERJHOHGLRG-UHFFFAOYSA-N -1 0 225.097 2.458 40 5 BEBBRM O=C([O-])C[C@H](C[N+](=O)[O-])c1cccc(Cl)c1 ZINC000057534363 388361566 /nfs/dbraw/zinc/36/15/66/388361566.db2.gz NHZKBFOIJRABMU-MRVPVSSYSA-N -1 0 243.646 2.175 40 5 BEBBRM O=C([O-])C/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000062710418 259404978 /nfs/dbraw/zinc/40/49/78/259404978.db2.gz JNQYAPRGRJRFPZ-OWOJBTEDSA-N -1 0 207.185 2.083 40 5 BEBBRM CCC1C(=O)Nc2cccc([N+](=O)[O-])c2C1=O ZINC000685937433 538759045 /nfs/dbraw/zinc/75/90/45/538759045.db2.gz URPQYGVSDJCDQV-UHFFFAOYSA-N -1 0 234.211 2.117 40 5 BEBBRM CCOc1cc(Cl)c(C(=O)[O-])cc1[N+](=O)[O-] ZINC000142442486 259537375 /nfs/dbraw/zinc/53/73/75/259537375.db2.gz CXHWSAAGJSNLIO-UHFFFAOYSA-N -1 0 245.618 2.345 40 5 BEBBRM CCc1cccc2c(=O)c([N+](=O)[O-])c[n-]c12 ZINC000256051940 370635678 /nfs/dbraw/zinc/63/56/78/370635678.db2.gz LEMIOSSDGWDGEA-UHFFFAOYSA-N -1 0 218.212 2.411 40 5 BEBBRM O=C([O-])/C=C\c1cc(Cl)ccc1[N+](=O)[O-] ZINC000091366410 182415353 /nfs/dbraw/zinc/41/53/53/182415353.db2.gz PXHIUBAKYZFXKE-RJRFIUFISA-N -1 0 227.603 2.346 40 5 BEBBRM O=C([O-])C[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000034567502 182482400 /nfs/dbraw/zinc/48/24/00/182482400.db2.gz KYJIWWFRFAYPGO-MRVPVSSYSA-N -1 0 243.646 2.175 40 5 BEBBRM O=C([O-])Cc1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000020479469 182492420 /nfs/dbraw/zinc/49/24/20/182492420.db2.gz SJQZLBVCWPCLLW-UHFFFAOYSA-N -1 0 246.222 2.013 40 5 BEBBRM O=c1ccc2nc3c([O-])cccc3[nH]c-2c1 ZINC000076495098 183286697 /nfs/dbraw/zinc/28/66/97/183286697.db2.gz OMRMYNFKUTXJCI-UHFFFAOYSA-N -1 0 212.208 2.194 40 5 BEBBRM O=c1cccc2[nH]c3cccc([O-])c3nc1-2 ZINC000014651227 183298832 /nfs/dbraw/zinc/29/88/32/183298832.db2.gz FSNHVRFXRAUXFJ-UHFFFAOYSA-N -1 0 212.208 2.194 40 5 BEBBRM O=[N+]([O-])c1c([O-])cc(F)cc1Br ZINC000259431611 383941168 /nfs/dbraw/zinc/94/11/68/383941168.db2.gz JSDDOSCMCKFTAZ-UHFFFAOYSA-N -1 0 235.996 2.202 40 5 BEBBRM Cc1cc(-c2nc(C(=O)[O-])co2)ccc1[N+](=O)[O-] ZINC000051075348 385477223 /nfs/dbraw/zinc/47/72/23/385477223.db2.gz GYXVJNGQMNJIRE-UHFFFAOYSA-N -1 0 248.194 2.256 40 5 BEBBRM CCC(C)(C)c1cc(NN)c([O-])c([N+](=O)[O-])c1 ZINC000199788000 168305007 /nfs/dbraw/zinc/30/50/07/168305007.db2.gz MJCFHYANQHJCEO-UHFFFAOYSA-N -1 0 239.275 2.274 40 5 BEBBRM COc1ccc2cc([N+](=O)[O-])ccc2c1C(=O)[O-] ZINC000003844677 175225888 /nfs/dbraw/zinc/22/58/88/175225888.db2.gz ZSCCLARMONFQNY-UHFFFAOYSA-N -1 0 247.206 2.455 40 5 BEBBRM C/C(=C\c1cc(Cl)cc([N+](=O)[O-])c1[O-])CO ZINC000040545968 187231255 /nfs/dbraw/zinc/23/12/55/187231255.db2.gz VMKYXPIAHLUFLX-QHHAFSJGSA-N -1 0 243.646 2.349 40 5 BEBBRM O=[N+]([O-])c1c([O-])c(F)ccc1Br ZINC000258827975 188260122 /nfs/dbraw/zinc/26/01/22/188260122.db2.gz DKPCNOLYDNPSFP-UHFFFAOYSA-N -1 0 235.996 2.202 40 5 BEBBRM CC(C)c1cc(C(=O)[O-])c(O)c([N+](=O)[O-])c1 ZINC000035166909 355859997 /nfs/dbraw/zinc/85/99/97/355859997.db2.gz FFVVJQBQTBDLMK-UHFFFAOYSA-N -1 0 225.200 2.122 40 5 BEBBRM O=[N+]([O-])c1c([O-])cc(O)c2ccccc21 ZINC000001703961 357165064 /nfs/dbraw/zinc/16/50/64/357165064.db2.gz RCIIGVXRDWAHAQ-UHFFFAOYSA-N -1 0 205.169 2.159 40 5 BEBBRM O=c1ccc2nc3ccc([O-])cc3sc-2c1 ZINC000004777623 183002514 /nfs/dbraw/zinc/00/25/14/183002514.db2.gz GSEOMGSFLQCKRO-UHFFFAOYSA-N -1 0 229.260 2.467 40 5 BEBBRM CCCOc1c(C(=O)[O-])cc(F)cc1[N+](=O)[O-] ZINC000225278483 169312796 /nfs/dbraw/zinc/31/27/96/169312796.db2.gz IKEPGWZAFQOGIO-UHFFFAOYSA-N -1 0 243.190 2.221 40 5 BEBBRM O=[N+]([O-])c1ccc(Br)c(F)c1[O-] ZINC000238721450 384797995 /nfs/dbraw/zinc/79/79/95/384797995.db2.gz WNWQZCLESUPFKN-UHFFFAOYSA-N -1 0 235.996 2.202 40 5 BEBBRM O=Cc1ccc(-c2cc([N+](=O)[O-])ccc2[O-])o1 ZINC000036047437 387593943 /nfs/dbraw/zinc/59/39/43/387593943.db2.gz RYJGFPXYCFGNRD-UHFFFAOYSA-N -1 0 233.179 2.373 40 5 BEBBRM O=C([O-])/C=C\C=C/c1ccccc1[N+](=O)[O-] ZINC000017354623 388403268 /nfs/dbraw/zinc/40/32/68/388403268.db2.gz IJXZQTLMGOOIAI-UIOOTCRHSA-N -1 0 219.196 2.249 40 5 BEBBRM C[C@H](SCc1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000006408750 177027827 /nfs/dbraw/zinc/02/78/27/177027827.db2.gz FAIGVYSJWGOAJI-ZETCQYMHSA-N -1 0 241.268 2.301 40 5 BEBBRM O=c1ccc2nc3ccccc3[n-]c-2c1[N+](=O)[O-] ZINC000076495064 491125406 /nfs/dbraw/zinc/12/54/06/491125406.db2.gz BZPWVQADSFFZHX-UHFFFAOYSA-N -1 0 241.206 2.397 40 5 BEBBRM COc1c(C(=O)[O-])cc2ccccc2c1[N+](=O)[O-] ZINC000040545802 342974885 /nfs/dbraw/zinc/97/48/85/342974885.db2.gz MUVZJQACJUUVNF-UHFFFAOYSA-N -1 0 247.206 2.455 40 5 BEBBRM CCOc1ccc2[n-]cc([N+](=O)[O-])c(=O)c2c1 ZINC000256054912 370638322 /nfs/dbraw/zinc/63/83/22/370638322.db2.gz YIHJWPNNTMAJBI-UHFFFAOYSA-N -1 0 234.211 2.247 40 5 BEBBRM O=[N+]([O-])c1ccc(OC(F)(F)F)cc1[O-] ZINC000140888740 372817765 /nfs/dbraw/zinc/81/77/65/372817765.db2.gz MBOIPPULJYXNPE-UHFFFAOYSA-N -1 0 223.106 2.199 40 5 BEBBRM O=C([O-])/C=C/c1cc(Cl)cc([N+](=O)[O-])c1 ZINC000083324719 182411695 /nfs/dbraw/zinc/41/16/95/182411695.db2.gz MKCLFRJGHQDKCU-OWOJBTEDSA-N -1 0 227.603 2.346 40 5 BEBBRM C[C@H](C(=O)[O-])n1ccc2ccc([N+](=O)[O-])cc21 ZINC000094507767 384302247 /nfs/dbraw/zinc/30/22/47/384302247.db2.gz QBUUYKALYPZAFL-SSDOTTSWSA-N -1 0 234.211 2.195 40 5 BEBBRM O=C([O-])Cc1ccc(C(F)(F)F)c([N+](=O)[O-])c1 ZINC000084316921 384667340 /nfs/dbraw/zinc/66/73/40/384667340.db2.gz JNYXIDXDESMHBW-UHFFFAOYSA-N -1 0 249.144 2.241 40 5 BEBBRM O=C([O-])c1ccc(Cc2cccc([N+](=O)[O-])c2)o1 ZINC000085393594 385158445 /nfs/dbraw/zinc/15/84/45/385158445.db2.gz CIFGEMXBIHMEBP-UHFFFAOYSA-N -1 0 247.206 2.477 40 5 BEBBRM O=C([O-])c1cnc2ccc3ncccc3c2c1O ZINC000218259237 385882864 /nfs/dbraw/zinc/88/28/64/385882864.db2.gz KMFCKNDLUGZEEU-UHFFFAOYSA-N -1 0 240.218 2.187 40 5 BEBBRM O=C([O-])CCCCc1ccc([N+](=O)[O-])cc1 ZINC000001702346 387472626 /nfs/dbraw/zinc/47/26/26/387472626.db2.gz ICWKCTNMYJHGIU-UHFFFAOYSA-N -1 0 223.228 2.392 40 5 BEBBRM O=C([O-])Cc1c2ccccc2sc1[N+](=O)[O-] ZINC000001561922 387702789 /nfs/dbraw/zinc/70/27/89/387702789.db2.gz LPGVIKVTBPUNRD-UHFFFAOYSA-N -1 0 237.236 2.437 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BEBBRM O=C([O-])c1ccc(Cc2ccccc2[N+](=O)[O-])o1 ZINC000085393588 385159800 /nfs/dbraw/zinc/15/98/00/385159800.db2.gz SVORWOJIPGVDNQ-UHFFFAOYSA-N -1 0 247.206 2.477 40 5 BEBBRM O=[N+]([O-])c1cc(F)c(OC(F)(F)F)cc1[O-] ZINC000098210996 385215198 /nfs/dbraw/zinc/21/51/98/385215198.db2.gz QFIBSIIHEBRIER-UHFFFAOYSA-N -1 0 241.096 2.338 40 5 BEBBRM Cc1ccc2c(C(=O)[O-])ccnc2c1[N+](=O)[O-] ZINC000026475293 387395809 /nfs/dbraw/zinc/39/58/09/387395809.db2.gz VEXOSPIBZSGSSI-UHFFFAOYSA-N -1 0 232.195 2.150 40 5 BEBBRM Cc1cc2cc3c(=O)[n-]c(=O)nc-3[nH]c2cc1C ZINC000013542876 178295370 /nfs/dbraw/zinc/29/53/70/178295370.db2.gz FSOQDJAHSRUDCZ-UHFFFAOYSA-N -1 0 241.250 2.206 40 5 in-vitro BEBBRM O=c1c2ccccc2c2ccccc2n1O ZINC000001724167 342711318 /nfs/dbraw/zinc/71/13/18/342711318.db2.gz IDKSBAOQDSUATQ-UHFFFAOYSA-N -1 0 211.220 2.392 40 5 BEBBRM Cn1c2ccccc2c(=O)c2c(O)cc(O)cc21 ZINC000005161554 342759075 /nfs/dbraw/zinc/75/90/75/342759075.db2.gz GDALETGZDYOOGB-UHFFFAOYSA-N -1 0 241.246 2.103 40 5 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ZMPFRGSODBBQCJ-HWKANZROSA-N -1 0 207.185 2.001 40 5 BEBBRM O=C([O-])C1(c2cccc([N+](=O)[O-])c2)CCCC1 ZINC000059673282 259521815 /nfs/dbraw/zinc/52/18/15/259521815.db2.gz BVAOIPADLHCOAO-UHFFFAOYSA-N -1 0 235.239 2.491 40 5 BEBBRM O=C([O-])c1cc([N+](=O)[O-])ccc1-n1cccc1 ZINC000038885486 372802318 /nfs/dbraw/zinc/80/23/18/372802318.db2.gz LLBNURHUYGGQJR-UHFFFAOYSA-N -1 0 232.195 2.084 40 5 BEBBRM O=C([O-])/C=C/c1ccc([N+](=O)[O-])cc1Cl ZINC000001717373 182412522 /nfs/dbraw/zinc/41/25/22/182412522.db2.gz UQOPTOKQPGXSFP-DUXPYHPUSA-N -1 0 227.603 2.346 40 5 BEBBRM Cc1cc(C(=O)[O-])c2cc([N+](=O)[O-])ccc2n1 ZINC000022221397 384046633 /nfs/dbraw/zinc/04/66/33/384046633.db2.gz WNJYUNHLOBYDLG-UHFFFAOYSA-N -1 0 232.195 2.150 40 5 BEBBRM COc1cc(Br)c([O-])cc1[N+](=O)[O-] ZINC000097447148 384208093 /nfs/dbraw/zinc/20/80/93/384208093.db2.gz FDPQBZXVKGFXGS-UHFFFAOYSA-N -1 0 248.032 2.072 40 5 BEBBRM O=C([O-])c1cccc(C(F)(F)F)c1[N+](=O)[O-] ZINC000098181604 384722970 /nfs/dbraw/zinc/72/29/70/384722970.db2.gz SNRKODPBDWWCNL-UHFFFAOYSA-N -1 0 235.117 2.312 40 5 BEBBRM O=C([O-])C1(c2ccccc2[N+](=O)[O-])CCCC1 ZINC000020154425 385325070 /nfs/dbraw/zinc/32/50/70/385325070.db2.gz CFFCJBIXTABNRS-UHFFFAOYSA-N -1 0 235.239 2.491 40 5 BEBBRM O=C([O-])/C=C\c1cc([N+](=O)[O-])ccc1Cl ZINC000032232095 386567503 /nfs/dbraw/zinc/56/75/03/386567503.db2.gz IHTLKLSRRSWIGD-RJRFIUFISA-N -1 0 227.603 2.346 40 5 BEBBRM CC(C)(C)c1cc(N)c(O)c([N+](=O)[O-])c1 ZINC000036377926 388019663 /nfs/dbraw/zinc/01/96/63/388019663.db2.gz DOIZCTMIPKWRDU-UHFFFAOYSA-N -1 0 210.233 2.180 40 5 BEBBRM CCOc1c(Cl)cc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000216942785 388361492 /nfs/dbraw/zinc/36/14/92/388361492.db2.gz MEAVJWAKKSCAGO-UHFFFAOYSA-N -1 0 245.618 2.345 40 5 BEBBRM CC(C)(C)OC(=O)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000096125946 388810755 /nfs/dbraw/zinc/81/07/55/388810755.db2.gz NFALFMMBSPRIRF-UHFFFAOYSA-N -1 0 239.227 2.256 40 5 BEBBRM O=C([O-])/C=C/c1cc(Cl)ccc1[N+](=O)[O-] ZINC000002558076 388848294 /nfs/dbraw/zinc/84/82/94/388848294.db2.gz PXHIUBAKYZFXKE-DAFODLJHSA-N -1 0 227.603 2.346 40 5 BEBBRM CC(C)CNc1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000019844611 167017099 /nfs/dbraw/zinc/01/70/99/167017099.db2.gz JUGBBGYBRHAMGQ-UHFFFAOYSA-N -1 0 238.243 2.361 40 5 BEBBRM CCNc1cc([N+](=O)[O-])cc(Cl)c1[O-] ZINC000033961876 170172705 /nfs/dbraw/zinc/17/27/05/170172705.db2.gz CDFNUSAXZDSXKF-UHFFFAOYSA-N -1 0 216.624 2.386 40 5 BEBBRM