smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1occc1C(=O)Oc1cccc([N+](=O)[O-])c1 ZINC000006610492 398221721 /nfs/dbraw/zinc/22/17/21/398221721.db2.gz IRTNXCGPCCUHGQ-UHFFFAOYSA-N 0 0 247.206 2.715 50 5 BFBARN Cc1ccc(Nc2c([N+](=O)[O-])ncn2C)cc1C ZINC000004729593 343986062 /nfs/dbraw/zinc/98/60/62/343986062.db2.gz FVQJFFALPVJVDA-UHFFFAOYSA-N 0 0 246.270 2.689 50 5 BFBARN Cc1cc(O)cc2oc(=O)c3ccccc3c12 ZINC000000134002 178199980 /nfs/dbraw/zinc/19/99/80/178199980.db2.gz YOSKCVRHHOWKLT-UHFFFAOYSA-N 0 0 226.231 2.960 50 5 BFBARN Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 ZINC000039649473 178269843 /nfs/dbraw/zinc/26/98/43/178269843.db2.gz AVWBWIZTGVJIKB-UHFFFAOYSA-N 0 0 205.135 2.922 50 5 BFBARN Cc1cc([N+](=O)[O-])cc(C)c1OC(C)C ZINC000261493945 178270067 /nfs/dbraw/zinc/27/00/67/178270067.db2.gz MJCKVUXSZXJHPW-UHFFFAOYSA-N 0 0 209.245 2.999 50 5 BFBARN Cc1ccc(-n2cccc2)c([N+](=O)[O-])c1 ZINC000000138114 178346955 /nfs/dbraw/zinc/34/69/55/178346955.db2.gz DFPKHCCZVFEALB-UHFFFAOYSA-N 0 0 202.213 2.694 50 5 BFBARN Cc1cc(=O)oc2cc3oc(=O)cc(C)c3cc12 ZINC000000051874 342671726 /nfs/dbraw/zinc/67/17/26/342671726.db2.gz IRLAJOZCRMAKKA-UHFFFAOYSA-N 0 0 242.230 2.516 50 5 BFBARN Cn1c2c3ccccc3cn2c2ccccc2c1=O ZINC000001506469 342702236 /nfs/dbraw/zinc/70/22/36/342702236.db2.gz AZCKQYSBRWHJDZ-UHFFFAOYSA-N 0 0 248.285 2.944 50 5 BFBARN O=c1c2cccc3ccc4cccc(c1=O)c4c32 ZINC000002172036 342716710 /nfs/dbraw/zinc/71/67/10/342716710.db2.gz JKCATVQPENLMQJ-UHFFFAOYSA-N 0 0 232.238 2.742 50 5 in-vitro BFBARN O=[N+]([O-])C1=Cc2ccccc2O[C@@H]1C(F)(F)F ZINC000006658052 342780348 /nfs/dbraw/zinc/78/03/48/342780348.db2.gz BGTJUOYBNMSGRC-VIFPVBQESA-N 0 0 245.156 2.628 50 5 BFBARN O=[N+]([O-])c1ccccc1N1CCCCCC1 ZINC000004361771 342856976 /nfs/dbraw/zinc/85/69/76/342856976.db2.gz SXHDLBJNZIRUKN-UHFFFAOYSA-N 0 0 220.272 2.975 50 5 BFBARN CC(C)CC(=O)Nc1cc([N+](=O)[O-])ccc1F ZINC000004524502 342879096 /nfs/dbraw/zinc/87/90/96/342879096.db2.gz LEFWMWYOKIIBAC-UHFFFAOYSA-N 0 0 240.234 2.719 50 5 BFBARN O=[N+]([O-])c1ccc(C[C@H](O)c2ccccc2)cc1 ZINC000004557352 342889325 /nfs/dbraw/zinc/88/93/25/342889325.db2.gz MEWODLZYZUQZST-AWEZNQCLSA-N 0 0 243.262 2.871 50 5 BFBARN Cc1coc(-c2ccccc2[N+](=O)[O-])n1 ZINC000015021306 342890883 /nfs/dbraw/zinc/89/08/83/342890883.db2.gz XKVKKDJHKSYZSZ-UHFFFAOYSA-N 0 0 204.185 2.558 50 5 BFBARN O=Nc1ccc(Br)cc1[N+](=O)[O-] ZINC000063772508 398324030 /nfs/dbraw/zinc/32/40/30/398324030.db2.gz BVLKGTGAXPBHBM-UHFFFAOYSA-N 0 0 231.005 2.755 50 5 BFBARN Cc1occc1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004614097 343611690 /nfs/dbraw/zinc/61/16/90/343611690.db2.gz AERXHLGIHRIHJW-UHFFFAOYSA-N 0 0 246.222 2.749 50 5 BFBARN O=[N+]([O-])c1cccc2c(N3CCCC3)ccnc21 ZINC000004703668 343966566 /nfs/dbraw/zinc/96/65/66/343966566.db2.gz IDNLDKVZUUKPKO-UHFFFAOYSA-N 0 0 243.266 2.743 50 5 BFBARN O=[N+]([O-])c1cccc(OC(F)(F)C(F)F)c1 ZINC000000056738 344097772 /nfs/dbraw/zinc/09/77/72/344097772.db2.gz NSXYRKKNVBEZDY-UHFFFAOYSA-N 0 0 239.124 2.832 50 5 BFBARN CN(C)c1c2ccccc2sc1[N+](=O)[O-] ZINC000005719586 347030209 /nfs/dbraw/zinc/03/02/09/347030209.db2.gz LOESDICPRMYNNV-UHFFFAOYSA-N 0 0 222.269 2.876 50 5 BFBARN COc1cc(Br)c(C)cc1[N+](=O)[O-] ZINC000096025005 187289163 /nfs/dbraw/zinc/28/91/63/187289163.db2.gz RSQRVVVHNGPSGG-UHFFFAOYSA-N 0 0 246.060 2.674 50 5 BFBARN Cc1c(F)c([N+](=O)[O-])ccc1Br ZINC000097756618 187290078 /nfs/dbraw/zinc/29/00/78/187290078.db2.gz QBGAYJKEQXTZQS-UHFFFAOYSA-N 0 0 234.024 2.805 50 5 BFBARN O=[N+]([O-])c1cnc(Cl)c2ccccc21 ZINC000004787026 344232745 /nfs/dbraw/zinc/23/27/45/344232745.db2.gz JMPCRAAJZFDSCH-UHFFFAOYSA-N 0 0 208.604 2.796 50 5 BFBARN O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCCC3 ZINC000000075850 344201099 /nfs/dbraw/zinc/20/10/99/344201099.db2.gz IROFVXNXPDWNEU-UHFFFAOYSA-N 0 0 216.240 2.955 50 5 BFBARN O=[N+]([O-])c1ccc(-c2ccncc2)cc1 ZINC000000247033 344656803 /nfs/dbraw/zinc/65/68/03/344656803.db2.gz XBXSGMVYJPSYLI-UHFFFAOYSA-N 0 0 200.197 2.657 50 5 BFBARN O=[N+]([O-])c1cccc(-c2ccncc2)c1 ZINC000000247040 344659706 /nfs/dbraw/zinc/65/97/06/344659706.db2.gz AFVBDOPDKXFXTN-UHFFFAOYSA-N 0 0 200.197 2.657 50 5 BFBARN CCCc1noc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000000296049 344676391 /nfs/dbraw/zinc/67/63/91/344676391.db2.gz PFTLTYZZHYGATN-UHFFFAOYSA-N 0 0 233.227 2.597 50 5 BFBARN CC(C)COc1ccc(F)c([N+](=O)[O-])c1 ZINC000115906909 344720254 /nfs/dbraw/zinc/72/02/54/344720254.db2.gz VITHRZVJYKZOPD-UHFFFAOYSA-N 0 0 213.208 2.769 50 5 BFBARN CC[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000000372627 344733987 /nfs/dbraw/zinc/73/39/87/344733987.db2.gz HTZCMMBSPIBFHX-MRVPVSSYSA-N 0 0 236.271 2.888 50 5 BFBARN Cc1cc(C)nc(Oc2cccc([N+](=O)[O-])c2)n1 ZINC000000377360 344735897 /nfs/dbraw/zinc/73/58/97/344735897.db2.gz HQQHEKIIMIFQLX-UHFFFAOYSA-N 0 0 245.238 2.794 50 5 BFBARN CC(C)(C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000005726575 347081528 /nfs/dbraw/zinc/08/15/28/347081528.db2.gz YYVSAQXZGZPPHQ-UHFFFAOYSA-N 0 0 222.244 2.579 50 5 BFBARN Cc1ccc2c(ccc(C)c2[N+](=O)[O-])n1 ZINC000000243129 178943437 /nfs/dbraw/zinc/94/34/37/178943437.db2.gz ZWAMWICAXFZCII-UHFFFAOYSA-N 0 0 202.213 2.760 50 5 BFBARN CCCCCC(=O)Nc1ncc([N+](=O)[O-])s1 ZINC000005432500 346222788 /nfs/dbraw/zinc/22/27/88/346222788.db2.gz YRLOBRGEGAIJJY-UHFFFAOYSA-N 0 0 243.288 2.570 50 5 BFBARN CCOc1ccc(/C=C\[N+](=O)[O-])cc1OCC ZINC000005900589 346269455 /nfs/dbraw/zinc/26/94/55/346269455.db2.gz QDNWHYOIWPSPEH-FPLPWBNLSA-N 0 0 237.255 2.731 50 5 BFBARN Cn1ccnc1SCc1cccc([N+](=O)[O-])c1 ZINC000005642222 346293662 /nfs/dbraw/zinc/29/36/62/346293662.db2.gz ULYZAKZQTLEIHX-UHFFFAOYSA-N 0 0 249.295 2.621 50 5 BFBARN O=[N+]([O-])c1cccnc1Oc1ccccc1 ZINC000000481263 346604536 /nfs/dbraw/zinc/60/45/36/346604536.db2.gz SUUZDNBBAQOFQR-UHFFFAOYSA-N 0 0 216.196 2.782 50 5 BFBARN O=Cc1ccc(-c2ccncc2F)c([N+](=O)[O-])c1 ZINC000725242673 537986199 /nfs/dbraw/zinc/98/61/99/537986199.db2.gz SXKIEGYENWAQSP-UHFFFAOYSA-N 0 0 246.197 2.608 50 5 BFBARN Cc1cccnc1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000045028674 179366407 /nfs/dbraw/zinc/36/64/07/179366407.db2.gz CIQKNJHBMVCRGW-UHFFFAOYSA-N 0 0 242.234 2.529 50 5 BFBARN Cc1nc([N+](=O)[O-])c(SCCC(C)C)[nH]1 ZINC000005818057 180030853 /nfs/dbraw/zinc/03/08/53/180030853.db2.gz FXBMLNCZYSCYDF-UHFFFAOYSA-N 0 0 229.305 2.765 50 5 BFBARN Cc1nc2cc(Cl)c([N+](=O)[O-])cc2o1 ZINC000000170461 180080466 /nfs/dbraw/zinc/08/04/66/180080466.db2.gz HLNUPKJPTAHIEV-UHFFFAOYSA-N 0 0 212.592 2.698 50 5 BFBARN Cc1nc2cc3nc4ccccc4nc3cc2[nH]1 ZINC000004159274 180087533 /nfs/dbraw/zinc/08/75/33/180087533.db2.gz ZPQQNNBHJZZHES-UHFFFAOYSA-N 0 0 234.262 2.968 50 5 BFBARN Cc1ncc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000001692513 180122506 /nfs/dbraw/zinc/12/25/06/180122506.db2.gz KGVYXYUOGFKYDQ-UHFFFAOYSA-N 0 0 204.185 2.558 50 5 BFBARN C/C=C/C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000004793966 191120800 /nfs/dbraw/zinc/12/08/00/191120800.db2.gz VYISVITYUNAOFN-NSCUHMNNSA-N 0 0 240.646 2.763 50 5 BFBARN Cc1cnc(-c2ccccc2[N+](=O)[O-])o1 ZINC000015021481 350843560 /nfs/dbraw/zinc/84/35/60/350843560.db2.gz CJAARHWYECEAFS-UHFFFAOYSA-N 0 0 204.185 2.558 50 5 BFBARN Cc1cc(=O)oc2c1ccc1ccc(O)cc12 ZINC000001007519 350976746 /nfs/dbraw/zinc/97/67/46/350976746.db2.gz IUTJOQVYARVATH-UHFFFAOYSA-N 0 0 226.231 2.960 50 5 BFBARN CC(C)Cc1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000000049133 187923580 /nfs/dbraw/zinc/92/35/80/187923580.db2.gz KCNWIUZSHHYIES-UHFFFAOYSA-N 0 0 219.244 2.670 50 5 BFBARN CC(=O)c1cccc(Br)c1[N+](=O)[O-] ZINC000095930453 188321315 /nfs/dbraw/zinc/32/13/15/188321315.db2.gz VDSHPCROLUAESO-UHFFFAOYSA-N 0 0 244.044 2.560 50 5 BFBARN COc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000032213109 353415584 /nfs/dbraw/zinc/41/55/84/353415584.db2.gz RBEXRIBHQSUANC-UHFFFAOYSA-N 0 0 221.134 2.622 50 5 BFBARN Cc1cc(=O)oc2c1ccc1c(O)cccc12 ZINC000000396421 363293414 /nfs/dbraw/zinc/29/34/14/363293414.db2.gz ICQJMFFQTDQTNL-UHFFFAOYSA-N 0 0 226.231 2.960 50 5 BFBARN O=[N+]([O-])c1ccc2c(cccc2[N+](=O)[O-])c1 ZINC000015776600 355841890 /nfs/dbraw/zinc/84/18/90/355841890.db2.gz PYCCBYZLILLSPP-UHFFFAOYSA-N 0 0 218.168 2.656 50 5 BFBARN CCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000004795735 356362654 /nfs/dbraw/zinc/36/26/54/356362654.db2.gz YXBYWAUTLXYFKA-UHFFFAOYSA-N 0 0 228.635 2.597 50 5 BFBARN O=[N+]([O-])c1ccc2c(c1)-c1ccccc1[C@H]2O ZINC000002167069 363496439 /nfs/dbraw/zinc/49/64/39/363496439.db2.gz SRAZCUGEAYIAKK-CYBMUJFWSA-N 0 0 227.219 2.657 50 5 BFBARN Nc1cc([N+](=O)[O-])ccc1Oc1ccccc1 ZINC000001712521 357172848 /nfs/dbraw/zinc/17/28/48/357172848.db2.gz JLDQORDBQQXPCI-UHFFFAOYSA-N 0 0 230.223 2.969 50 5 BFBARN O=[N+]([O-])c1ccc(OCc2ccco2)c(F)c1 ZINC000035655593 358012822 /nfs/dbraw/zinc/01/28/22/358012822.db2.gz LYQXDBGINUYTKU-UHFFFAOYSA-N 0 0 237.186 2.906 50 5 BFBARN Cc1c(N)cc([N+](=O)[O-])cc1C(F)(F)F ZINC000117604793 541370045 /nfs/dbraw/zinc/37/00/45/541370045.db2.gz XPLRFEZPDVQOMJ-UHFFFAOYSA-N 0 0 220.150 2.504 50 5 BFBARN Cc1ncsc1/C=C\c1ccc([N+](=O)[O-])cn1 ZINC000531471863 370869571 /nfs/dbraw/zinc/86/95/71/370869571.db2.gz OBKCXPKIFRVPQW-HYXAFXHYSA-N 0 0 247.279 2.925 50 5 BFBARN O=[N+]([O-])c1ccc(O[C@@H]2CCCCO2)cc1 ZINC000034416219 368374614 /nfs/dbraw/zinc/37/46/14/368374614.db2.gz FCIBEQMWPFEHGQ-LLVKDONJSA-N 0 0 223.228 2.500 50 5 BFBARN O=[N+]([O-])c1cc(F)c(F)c(Br)c1 ZINC000002384137 370369623 /nfs/dbraw/zinc/36/96/23/370369623.db2.gz MGMBTDXCNDOKOP-UHFFFAOYSA-N 0 0 237.987 2.636 50 5 BFBARN O=[N+]([O-])c1ccc(Cl)c2ccncc21 ZINC000013283852 371030238 /nfs/dbraw/zinc/03/02/38/371030238.db2.gz ALVRETDOJATHCM-UHFFFAOYSA-N 0 0 208.604 2.796 50 5 BFBARN O=[N+]([O-])c1ccccc1-c1ccc(O)cc1 ZINC000002512539 371144267 /nfs/dbraw/zinc/14/42/67/371144267.db2.gz NRRCMTITSCFYOH-UHFFFAOYSA-N 0 0 215.208 2.967 50 5 BFBARN O=[N+]([O-])c1cccc(Oc2ccccn2)c1 ZINC000020357531 371269601 /nfs/dbraw/zinc/26/96/01/371269601.db2.gz CYAZJQRAXUNGCO-UHFFFAOYSA-N 0 0 216.196 2.782 50 5 BFBARN Nc1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000015443304 181713115 /nfs/dbraw/zinc/71/31/15/181713115.db2.gz AXCMPAWDTLJSBP-UHFFFAOYSA-N 0 0 235.287 2.557 50 5 BFBARN COc1cc(C)c([N+](=O)[O-])cc1C(F)(F)F ZINC000002540355 371575775 /nfs/dbraw/zinc/57/57/75/371575775.db2.gz PAMCCYLUISPVGC-UHFFFAOYSA-N 0 0 235.161 2.931 50 5 BFBARN O=[N+]([O-])c1ccc(/C=C/Br)cc1 ZINC000003080667 371868292 /nfs/dbraw/zinc/86/82/92/371868292.db2.gz WUOJWZYDGWRQLI-AATRIKPKSA-N 0 0 228.045 2.960 50 5 BFBARN O=[N+]([O-])c1cccc(C2O[C@@H]3CCCC[C@H]3O2)c1 ZINC000030836428 371981474 /nfs/dbraw/zinc/98/14/74/371981474.db2.gz FBLGHFGQOUTXPP-VXGBXAGGSA-N 0 0 249.266 2.951 50 5 BFBARN CC(=O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000003850168 372076162 /nfs/dbraw/zinc/07/61/62/372076162.db2.gz JQCFGZACMYISOF-UHFFFAOYSA-N 0 0 247.172 2.745 50 5 BFBARN O=[N+]([O-])c1cccc2ncc(Cl)cc21 ZINC000009355835 374100713 /nfs/dbraw/zinc/10/07/13/374100713.db2.gz JYTNRQXYPGHCMY-UHFFFAOYSA-N 0 0 208.604 2.796 50 5 BFBARN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1CC12CCC2 ZINC000000342704 182371900 /nfs/dbraw/zinc/37/19/00/182371900.db2.gz OMMCEGZFWNFGLK-LLVKDONJSA-N 0 0 246.266 2.724 50 5 BFBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000000061517 182372432 /nfs/dbraw/zinc/37/24/32/182372432.db2.gz WLUMOMGZPNOSOG-UHFFFAOYSA-N 0 0 242.234 2.847 50 5 BFBARN O=Cc1ccc(-c2ccc(F)c([N+](=O)[O-])c2)o1 ZINC000001406794 182864287 /nfs/dbraw/zinc/86/42/87/182864287.db2.gz XGNGASNRZFGUNX-UHFFFAOYSA-N 0 0 235.170 2.806 50 5 BFBARN O=[N+]([O-])/C=C/c1cccn1-c1ccc(F)cc1 ZINC000000452995 182918892 /nfs/dbraw/zinc/91/88/92/182918892.db2.gz OZVQDIHRKPRPOR-VQHVLOKHSA-N 0 0 232.214 2.864 50 5 BFBARN O=[N+]([O-])[C@@H]1CC=C[C@H](c2ccccc2)C1 ZINC000044123138 182919958 /nfs/dbraw/zinc/91/99/58/182919958.db2.gz BYRPHJMHUKSHSP-NWDGAFQWSA-N 0 0 203.241 2.766 50 5 BFBARN O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1Cl ZINC000001694644 182922130 /nfs/dbraw/zinc/92/21/30/182922130.db2.gz AGGUKALRPKAKSM-UHFFFAOYSA-N 0 0 236.998 2.810 50 5 BFBARN O=[N+]([O-])c1ccc(-c2cn3c(n2)SCC3)cc1 ZINC000000107308 182925695 /nfs/dbraw/zinc/92/56/95/182925695.db2.gz BIJNJGZDLCJHOJ-UHFFFAOYSA-N 0 0 247.279 2.564 50 5 BFBARN O=[N+]([O-])c1ccc(-c2ccccn2)s1 ZINC000000149015 182925830 /nfs/dbraw/zinc/92/58/30/182925830.db2.gz JEYKDKHQJPHRQG-UHFFFAOYSA-N 0 0 206.226 2.718 50 5 BFBARN O=[N+]([O-])c1ccc(F)c(OCC(F)(F)F)c1 ZINC000261493601 182932362 /nfs/dbraw/zinc/93/23/62/182932362.db2.gz FNNWUZQEYCAEPC-UHFFFAOYSA-N 0 0 239.124 2.675 50 5 BFBARN O=[N+]([O-])c1ccc(Cl)c2cccnc21 ZINC000000191150 182932662 /nfs/dbraw/zinc/93/26/62/182932662.db2.gz DHRPLGHWWKFRKY-UHFFFAOYSA-N 0 0 208.604 2.796 50 5 BFBARN O=[N+]([O-])c1cccc(C(F)(F)F)c1F ZINC000016159326 182944172 /nfs/dbraw/zinc/94/41/72/182944172.db2.gz PGKWPKDZNHZBQK-UHFFFAOYSA-N 0 0 209.098 2.753 50 5 BFBARN O=[N+]([O-])c1cccc2c(Cl)nc(Cl)nc21 ZINC000143423488 182947837 /nfs/dbraw/zinc/94/78/37/182947837.db2.gz AAZHSDKNMNJKGA-UHFFFAOYSA-N 0 0 244.037 2.845 50 5 BFBARN O=[N+]([O-])c1ccccc1-n1ncc2ccccc21 ZINC000143528078 182948358 /nfs/dbraw/zinc/94/83/58/182948358.db2.gz YAFJMTSNMRHSQL-UHFFFAOYSA-N 0 0 239.234 2.934 50 5 BFBARN O=[N+]([O-])c1ccc(OCC2CC2)c(F)c1 ZINC000095217838 182938787 /nfs/dbraw/zinc/93/87/87/182938787.db2.gz AIVVKTAQUMNOFR-UHFFFAOYSA-N 0 0 211.192 2.523 50 5 BFBARN O=[N+]([O-])c1ccc(OC2CCCCC2)nc1F ZINC000261493460 182939284 /nfs/dbraw/zinc/93/92/84/182939284.db2.gz BMSPEDYDFNAWHJ-UHFFFAOYSA-N 0 0 240.234 2.840 50 5 BFBARN O=c1[nH]c2ccc([N+](=O)[O-])cc2c2ccccc12 ZINC000017425960 182974900 /nfs/dbraw/zinc/97/49/00/182974900.db2.gz KLNFQJDLPUPRJZ-UHFFFAOYSA-N 0 0 240.218 2.590 50 5 BFBARN c1cc2c3nsnc3ccc2c2nsnc12 ZINC000196576433 183372249 /nfs/dbraw/zinc/37/22/49/183372249.db2.gz VHHDKHOBNKXVNU-UHFFFAOYSA-N 0 0 244.304 2.849 50 5 BFBARN CCC[C@H](C)Oc1cccnc1[N+](=O)[O-] ZINC000079001408 169494454 /nfs/dbraw/zinc/49/44/54/169494454.db2.gz QVSORUUINXBSOR-QMMMGPOBSA-N 0 0 210.233 2.557 50 5 BFBARN CCOc1ccccc1/C=C(\C)[N+](=O)[O-] ZINC000000442479 383868972 /nfs/dbraw/zinc/86/89/72/383868972.db2.gz 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238.243 2.942 50 5 BFBARN O=[N+]([O-])c1cccc2nc(Cl)ccc21 ZINC000001558219 387115584 /nfs/dbraw/zinc/11/55/84/387115584.db2.gz IICVTJMDHNPPOP-UHFFFAOYSA-N 0 0 208.604 2.796 50 5 BFBARN O=Cc1cc(Cl)c(Cl)c([N+](=O)[O-])c1 ZINC000226233967 387389820 /nfs/dbraw/zinc/38/98/20/387389820.db2.gz KNRLAJBJMWNMKZ-UHFFFAOYSA-N 0 0 220.011 2.714 50 5 BFBARN Cc1cc(C(=O)c2ccc([N+](=O)[O-])cc2)ccn1 ZINC000045038519 177826718 /nfs/dbraw/zinc/82/67/18/177826718.db2.gz CXUYRFUEJGAJII-UHFFFAOYSA-N 0 0 242.234 2.529 50 5 BFBARN O=[N+]([O-])c1cncc(Cl)c1OCC1CCC1 ZINC000253417613 388592486 /nfs/dbraw/zinc/59/24/86/388592486.db2.gz DDLDXUZHMXLZTH-UHFFFAOYSA-N 0 0 242.662 2.822 50 5 BFBARN O=[N+]([O-])c1cccc(F)c1C(F)(F)F ZINC000079387505 388695227 /nfs/dbraw/zinc/69/52/27/388695227.db2.gz IQTQCANMBSHSNU-UHFFFAOYSA-N 0 0 209.098 2.753 50 5 BFBARN O=[N+]([O-])c1ccc2cnc(Cl)cc2c1 ZINC000095628497 388781058 /nfs/dbraw/zinc/78/10/58/388781058.db2.gz PFBVXFDZOZBWJU-UHFFFAOYSA-N 0 0 208.604 2.796 50 5 BFBARN O=Cc1ccc(Oc2ncccc2[N+](=O)[O-])cc1 ZINC000007185682 397931168 /nfs/dbraw/zinc/93/11/68/397931168.db2.gz OWMUADYGMMIOLH-UHFFFAOYSA-N 0 0 244.206 2.595 50 5 BFBARN Cc1c(Br)c(F)ccc1[N+](=O)[O-] ZINC000096306929 398063650 /nfs/dbraw/zinc/06/36/50/398063650.db2.gz KGDOPLZZGRUWHO-UHFFFAOYSA-N 0 0 234.024 2.805 50 5 BFBARN CC(C)Nc1c2ccccc2oc(=O)c1[N+](=O)[O-] ZINC000013658161 167142473 /nfs/dbraw/zinc/14/24/73/167142473.db2.gz GDCGRBNWABDDJJ-UHFFFAOYSA-N 0 0 248.238 2.522 50 5 BFBARN CCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000026896928 168255534 /nfs/dbraw/zinc/25/55/34/168255534.db2.gz OGEKZGZVHGKFGG-UHFFFAOYSA-N 0 0 213.620 2.841 50 5 BFBARN CCN1c2ccc([N+](=O)[O-])c3cccc(c23)C1=O ZINC000004031764 169948927 /nfs/dbraw/zinc/94/89/27/169948927.db2.gz LUFORUWFIRPSHW-UHFFFAOYSA-N 0 0 242.234 2.728 50 5 BFBARN CCNc1ccc([N+](=O)[O-])c2ncccc12 ZINC000009594012 170174694 /nfs/dbraw/zinc/17/46/94/170174694.db2.gz LVQUMNJRPUTDFE-UHFFFAOYSA-N 0 0 217.228 2.575 50 5 BFBARN CCOC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000004041047 170243874 /nfs/dbraw/zinc/24/38/74/170243874.db2.gz LPFZHMHGCBYDEJ-UHFFFAOYSA-N 0 0 244.634 2.817 50 5 BFBARN COC[C@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000096034464 174554625 /nfs/dbraw/zinc/55/46/25/174554625.db2.gz VBNFAZYMYFVMFE-ZETCQYMHSA-N 0 0 245.662 2.662 50 5 BFBARN COc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000000092589 175174033 /nfs/dbraw/zinc/17/40/33/175174033.db2.gz RJNPADRCOGUIJU-UHFFFAOYSA-N 0 0 246.222 2.791 50 5 BFBARN COc1ccc(Oc2ncccc2[N+](=O)[O-])cc1 ZINC000000132647 175174063 /nfs/dbraw/zinc/17/40/63/175174063.db2.gz RRWDAVSBLSUVEI-UHFFFAOYSA-N 0 0 246.222 2.791 50 5 BFBARN COc1ccc2[nH]c3ccccc3c(=O)c2c1 ZINC000004353192 175201755 /nfs/dbraw/zinc/20/17/55/175201755.db2.gz HEGMPAQEVYHHHI-UHFFFAOYSA-N 0 0 225.247 2.690 50 5 BFBARN COc1cccc(Nc2ncccc2[N+](=O)[O-])c1 ZINC000004007912 175281119 /nfs/dbraw/zinc/28/11/19/175281119.db2.gz QQSJKRXAYGNGOZ-UHFFFAOYSA-N 0 0 245.238 2.742 50 5 BFBARN C[C@H](Cc1ccco1)Nc1ncccc1[N+](=O)[O-] ZINC000025575569 176726086 /nfs/dbraw/zinc/72/60/86/176726086.db2.gz CAXDYDANWZRRCA-SECBINFHSA-N 0 0 247.254 2.626 50 5 BFBARN COc1cc(N2CCCCC2)ccc1[N+](=O)[O-] ZINC000005031108 536827259 /nfs/dbraw/zinc/82/72/59/536827259.db2.gz GPZHAQSTCCPYFC-UHFFFAOYSA-N 0 0 236.271 2.594 50 5 BFBARN C[C@@H]1CC(C)(C)C[C@@]1(Br)[N+](=O)[O-] ZINC000958528100 644806033 /nfs/dbraw/zinc/80/60/33/644806033.db2.gz JNOYXMSCJOJZJV-HTRCEHHLSA-N 0 0 236.109 2.810 50 5 BFBARN C[C@@H]1CCC[C@](Br)([N+](=O)[O-])C1 ZINC000958528087 644806071 /nfs/dbraw/zinc/80/60/71/644806071.db2.gz JEXFSSKMWRJWCX-RQJHMYQMSA-N 0 0 222.082 2.564 50 5 BFBARN O=[N+]([O-])c1ccc(/C=C/c2ccncn2)s1 ZINC000170593854 361766794 /nfs/dbraw/zinc/76/67/94/361766794.db2.gz HIOQOJUJLHKJOU-OWOJBTEDSA-N 0 0 233.252 2.617 50 5 BFBARN Cc1cc([N+](=O)[O-])c(N)c(Cl)c1Cl ZINC000070461516 178269945 /nfs/dbraw/zinc/26/99/45/178269945.db2.gz PUYJRNDNCKNRGN-UHFFFAOYSA-N 0 0 221.043 2.792 50 5 BFBARN Cc1cc([N+](=O)[O-])c(OC(C)C)cc1F ZINC000238150387 178270319 /nfs/dbraw/zinc/27/03/19/178270319.db2.gz NSSOSOVHSHJTGE-UHFFFAOYSA-N 0 0 213.208 2.830 50 5 BFBARN Cc1cc([N+](=O)[O-])c(Br)cc1F ZINC000074937709 178270326 /nfs/dbraw/zinc/27/03/26/178270326.db2.gz TVQLPBXVLOYFQS-UHFFFAOYSA-N 0 0 234.024 2.805 50 5 BFBARN Cc1ccc(-n2cccc2C=O)c([N+](=O)[O-])c1 ZINC000000165838 178347067 /nfs/dbraw/zinc/34/70/67/178347067.db2.gz UQPLLQQLQYZFNX-UHFFFAOYSA-N 0 0 230.223 2.506 50 5 BFBARN CC(C)=CC(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000022929137 342848310 /nfs/dbraw/zinc/84/83/10/342848310.db2.gz NMMNBFBLRKRKMJ-UHFFFAOYSA-N 0 0 234.255 2.808 50 5 BFBARN Cc1[nH]nc(Nc2ccc(C)cc2)c1[N+](=O)[O-] ZINC000005012640 398337172 /nfs/dbraw/zinc/33/71/72/398337172.db2.gz MYKCDAZEXCEWHK-UHFFFAOYSA-N 0 0 232.243 2.678 50 5 BFBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccco1 ZINC000000368658 398333702 /nfs/dbraw/zinc/33/37/02/398333702.db2.gz STTPWNQBPWPWAZ-UHFFFAOYSA-N 0 0 246.222 2.749 50 5 BFBARN O=C1CCCCc2ccc([N+](=O)[O-])cc21 ZINC000005699687 346911804 /nfs/dbraw/zinc/91/18/04/346911804.db2.gz VDNGDQXLGGSHHT-UHFFFAOYSA-N 0 0 205.213 2.504 50 5 BFBARN C/C(=C/c1c[nH]c2ccccc12)[N+](=O)[O-] ZINC000000040307 187244344 /nfs/dbraw/zinc/24/43/44/187244344.db2.gz BPAQTDYDNBMYAM-VURMDHGXSA-N 0 0 202.213 2.805 50 5 BFBARN CC(=O)Nc1ccc2ccccc2c1[N+](=O)[O-] ZINC000004416533 187246841 /nfs/dbraw/zinc/24/68/41/187246841.db2.gz ZDOWETIOQWADNW-UHFFFAOYSA-N 0 0 230.223 2.706 50 5 BFBARN CC(C)(C)Nc1nc2cc([N+](=O)[O-])ccc2o1 ZINC000000548542 347001048 /nfs/dbraw/zinc/00/10/48/347001048.db2.gz UCMGCKLIMYTYGE-UHFFFAOYSA-N 0 0 235.243 2.946 50 5 BFBARN O=[N+]([O-])c1ccc(Sc2ncc[nH]2)c(F)c1 ZINC000076063777 187279278 /nfs/dbraw/zinc/27/92/78/187279278.db2.gz FCMJDCCJXBZNQQ-UHFFFAOYSA-N 0 0 239.231 2.608 50 5 BFBARN Cc1ccc(NC(=O)CC(C)C)c([N+](=O)[O-])c1 ZINC000004689108 343955773 /nfs/dbraw/zinc/95/57/73/343955773.db2.gz IOEYYIUAGUMBDH-UHFFFAOYSA-N 0 0 236.271 2.888 50 5 BFBARN O=[N+]([O-])c1ccc2[nH]c(Br)cc2c1 ZINC000085221327 187285347 /nfs/dbraw/zinc/28/53/47/187285347.db2.gz XQXCBMDOCDQGSH-UHFFFAOYSA-N 0 0 241.044 2.839 50 5 BFBARN O=[N+]([O-])c1ccc(F)c(C(F)(F)F)c1 ZINC000000056815 344097653 /nfs/dbraw/zinc/09/76/53/344097653.db2.gz DNTHMWUMRGOJRY-UHFFFAOYSA-N 0 0 209.098 2.753 50 5 BFBARN O=[N+]([O-])c1ccc2nc(Cl)c(Cl)nc2c1 ZINC000000058245 344097683 /nfs/dbraw/zinc/09/76/83/344097683.db2.gz SFJCUOAQTGDBPO-UHFFFAOYSA-N 0 0 244.037 2.845 50 5 BFBARN Cc1cc(Br)c(F)c([N+](=O)[O-])c1 ZINC000096024733 187288947 /nfs/dbraw/zinc/28/89/47/187288947.db2.gz USAGAMCWHPIZIS-UHFFFAOYSA-N 0 0 234.024 2.805 50 5 BFBARN Cc1c(NC(=O)c2ccco2)cccc1[N+](=O)[O-] ZINC000000098475 344328164 /nfs/dbraw/zinc/32/81/64/344328164.db2.gz BCTFKKPXDJSIQZ-UHFFFAOYSA-N 0 0 246.222 2.749 50 5 BFBARN Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 ZINC000000261986 344666340 /nfs/dbraw/zinc/66/63/40/344666340.db2.gz IJMROTSXJSMTPW-UHFFFAOYSA-N 0 0 226.235 2.748 50 5 in-vitro BFBARN CCSc1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000000300693 344682382 /nfs/dbraw/zinc/68/23/82/344682382.db2.gz XEDUCRUUKUIWQF-UHFFFAOYSA-N 0 0 223.257 2.583 50 5 BFBARN O=[N+]([O-])c1ccc2snc(Cl)c2c1 ZINC000000339039 344701893 /nfs/dbraw/zinc/70/18/93/344701893.db2.gz JLKBGSBCVBKCBM-UHFFFAOYSA-N 0 0 214.633 2.858 50 5 BFBARN O=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])c1ccccc1 ZINC000000339704 344708974 /nfs/dbraw/zinc/70/89/74/344708974.db2.gz STOOUUNOLPMRGC-STQMWFEESA-N 0 0 247.294 2.806 50 5 BFBARN CN(C)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000005140494 344958555 /nfs/dbraw/zinc/95/85/55/344958555.db2.gz HOAMACFOIBEPEK-UHFFFAOYSA-N 0 0 234.177 2.680 50 5 BFBARN Cc1cc(COc2ccc(C)cc2[N+](=O)[O-])on1 ZINC000032829882 178814716 /nfs/dbraw/zinc/81/47/16/178814716.db2.gz KLHQUUXNKIPYCC-UHFFFAOYSA-N 0 0 248.238 2.779 50 5 BFBARN O=C(OCc1cccc([N+](=O)[O-])c1)c1ccco1 ZINC000000466767 345871445 /nfs/dbraw/zinc/87/14/45/345871445.db2.gz ULEZYUQRADIFSY-UHFFFAOYSA-N 0 0 247.206 2.545 50 5 BFBARN 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BSGMHOUSWFFEMZ-UHFFFAOYSA-N 0 0 226.231 2.955 50 5 biogenic BFBARN COc1cccc(NCc2ccco2)c1[N+](=O)[O-] ZINC000134900413 175279046 /nfs/dbraw/zinc/27/90/46/175279046.db2.gz DKGBCCRSYFYKLC-UHFFFAOYSA-N 0 0 248.238 2.809 50 5 BFBARN COc1cccc2nc3ccccc3nc21 ZINC000005700933 175307276 /nfs/dbraw/zinc/30/72/76/175307276.db2.gz ZYDGCYWJDWIJCS-UHFFFAOYSA-N 0 0 210.236 2.792 50 5 BFBARN COc1cccc2oc3cc(O)ccc3c(=O)c12 ZINC000004167143 175308562 /nfs/dbraw/zinc/30/85/62/175308562.db2.gz UKPKWIBNYWUEMK-UHFFFAOYSA-N 0 0 242.230 2.660 50 5 BFBARN CSc1nc2cc([N+](=O)[O-])ccc2s1 ZINC000034156508 175590264 /nfs/dbraw/zinc/59/02/64/175590264.db2.gz WIPAKHOITFYBHA-UHFFFAOYSA-N 0 0 226.282 2.926 50 5 BFBARN C[C@H]1CCCCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001440284 177073954 /nfs/dbraw/zinc/07/39/54/177073954.db2.gz NEJWOMPFLAWSBD-JTQLQIEISA-N 0 0 248.282 2.609 50 5 BFBARN O=[N+]([O-])c1ccc(Cl)cc1OC(F)F ZINC000084193143 490296165 /nfs/dbraw/zinc/29/61/65/490296165.db2.gz FVGQBSQDQICCHZ-UHFFFAOYSA-N 0 0 223.562 2.850 50 5 BFBARN Cc1cc(F)c(Br)cc1[N+](=O)[O-] ZINC000002525794 178074117 /nfs/dbraw/zinc/07/41/17/178074117.db2.gz MTTNTJRJOFVWSY-UHFFFAOYSA-N 0 0 234.024 2.805 50 5 BFBARN Cc1cc(N2CCCC2)c(F)cc1[N+](=O)[O-] ZINC000005046908 178112156 /nfs/dbraw/zinc/11/21/56/178112156.db2.gz JXBACDHTUQBADB-UHFFFAOYSA-N 0 0 224.235 2.643 50 5 BFBARN CCC(CC)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004613936 168341575 /nfs/dbraw/zinc/34/15/75/168341575.db2.gz ZEXZCTUOCVFVRX-UHFFFAOYSA-N 0 0 236.271 2.970 50 5 BFBARN CC(C)COc1ncc([N+](=O)[O-])cc1Cl ZINC000261493423 187331165 /nfs/dbraw/zinc/33/11/65/187331165.db2.gz ARWHBBXBQCQOGN-UHFFFAOYSA-N 0 0 230.651 2.678 50 5 BFBARN Cc1cc([N+](=O)[O-])c(C(C)(C)C)cc1N ZINC000004115591 178269659 /nfs/dbraw/zinc/26/96/59/178269659.db2.gz MAHBSOQXANQFSG-UHFFFAOYSA-N 0 0 208.261 2.783 50 5 BFBARN Cc1cc([N+](=O)[O-])c(N)c(Br)c1C ZINC000040571610 178270454 /nfs/dbraw/zinc/27/04/54/178270454.db2.gz RQBXDAJHWRFLQL-UHFFFAOYSA-N 0 0 245.076 2.556 50 5 BFBARN Cc1cc([N+](=O)[O-])c(O)c(C(C)(C)C)c1 ZINC000019203513 178270481 /nfs/dbraw/zinc/27/04/81/178270481.db2.gz NLRFBTUMGBHDRH-UHFFFAOYSA-N 0 0 209.245 2.906 50 5 BFBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)OC(C)C ZINC000004794808 178272198 /nfs/dbraw/zinc/27/21/98/178272198.db2.gz PVMCVZMFGYHWLU-UHFFFAOYSA-N 0 0 238.243 2.860 50 5 BFBARN Cc1cc2nnc3cc(C)cc4nnc(c1)c2c34 ZINC000001703225 178306670 /nfs/dbraw/zinc/30/66/70/178306670.db2.gz WFOJRNJNPFGYAU-UHFFFAOYSA-N 0 0 234.262 2.781 50 5 BFBARN Cc1ccc(-c2ccc(C=O)o2)c([N+](=O)[O-])c1 ZINC000000459585 178324264 /nfs/dbraw/zinc/32/42/64/178324264.db2.gz UAAULAKHYRANRB-UHFFFAOYSA-N 0 0 231.207 2.976 50 5 BFBARN CCC(CC)N(C)c1ccc([N+](=O)[O-])cn1 ZINC000076093017 168368383 /nfs/dbraw/zinc/36/83/83/168368383.db2.gz TVJNJGKGANJWJU-UHFFFAOYSA-N 0 0 223.276 2.615 50 5 BFBARN Cc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-] ZINC000002573674 178330114 /nfs/dbraw/zinc/33/01/14/178330114.db2.gz GVEJZEYQGIOTNB-UHFFFAOYSA-N 0 0 235.268 2.609 50 5 BFBARN Cc1c(Br)cc(F)cc1[N+](=O)[O-] ZINC000002243125 398269966 /nfs/dbraw/zinc/26/99/66/398269966.db2.gz ZVDFTBJXUXQPAU-UHFFFAOYSA-N 0 0 234.024 2.805 50 5 BFBARN Nc1ccc2oc(=O)c3ccccc3c2c1 ZINC000000120450 342675406 /nfs/dbraw/zinc/67/54/06/342675406.db2.gz DGSQFJGGUZPEHU-UHFFFAOYSA-N 0 0 211.220 2.528 50 5 BFBARN c1ccc2c(c1)nc1[nH]c3ccccc3n21 ZINC000116879572 342938557 /nfs/dbraw/zinc/93/85/57/342938557.db2.gz KLACMEYLRXQSMN-UHFFFAOYSA-N 0 0 207.236 2.969 50 5 BFBARN COc1cc(C)c([N+](=O)[O-])cc1Br ZINC000042689673 362017449 /nfs/dbraw/zinc/01/74/49/362017449.db2.gz RJFNPONWQGCABQ-UHFFFAOYSA-N 0 0 246.060 2.674 50 5 BFBARN O=[N+]([O-])c1ccc(SCc2ccncc2)nc1 ZINC000005270436 187247515 /nfs/dbraw/zinc/24/75/15/187247515.db2.gz YOIPPPVUWOOQQL-UHFFFAOYSA-N 0 0 247.279 2.677 50 5 BFBARN O=C(c1cccs1)c1ccc([N+](=O)[O-])cc1 ZINC000000043880 344060766 /nfs/dbraw/zinc/06/07/66/344060766.db2.gz XUGHSFUXJPGCLO-UHFFFAOYSA-N 0 0 233.248 2.887 50 5 BFBARN O=[N+]([O-])c1ccc(Nc2ccccc2)nc1 ZINC000004739854 344081092 /nfs/dbraw/zinc/08/10/92/344081092.db2.gz NIPKIXLTWQXXEE-UHFFFAOYSA-N 0 0 215.212 2.733 50 5 BFBARN O=[N+]([O-])c1ccc(Nc2ccc(F)cc2)nc1 ZINC000004739852 344081197 /nfs/dbraw/zinc/08/11/97/344081197.db2.gz OBQWTLGQUGDWCT-UHFFFAOYSA-N 0 0 233.202 2.873 50 5 BFBARN O=[N+]([O-])c1ccccc1Oc1ccccn1 ZINC000000053664 344097576 /nfs/dbraw/zinc/09/75/76/344097576.db2.gz PHNFTSCWNQSBJW-UHFFFAOYSA-N 0 0 216.196 2.782 50 5 BFBARN CC(=O)Nc1ccc([N+](=O)[O-])c2ccccc12 ZINC000017004630 187289895 /nfs/dbraw/zinc/28/98/95/187289895.db2.gz SKACCCDFHQZGIA-UHFFFAOYSA-N 0 0 230.223 2.706 50 5 BFBARN Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000080338 344245119 /nfs/dbraw/zinc/24/51/19/344245119.db2.gz BOFVBIYTBGDQGY-UHFFFAOYSA-N 0 0 214.224 2.844 50 5 BFBARN O=[N+]([O-])c1ccc(F)c(F)c1Br ZINC000000081184 344245185 /nfs/dbraw/zinc/24/51/85/344245185.db2.gz OANBJAYTIQWYDQ-UHFFFAOYSA-N 0 0 237.987 2.636 50 5 BFBARN O=[N+]([O-])[C@@H]1CC=C[C@@H](c2ccccc2)C1 ZINC000044123143 344397482 /nfs/dbraw/zinc/39/74/82/344397482.db2.gz BYRPHJMHUKSHSP-VXGBXAGGSA-N 0 0 203.241 2.766 50 5 BFBARN CC(C)(C)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004824173 344418796 /nfs/dbraw/zinc/41/87/96/344418796.db2.gz CLAAAWAMIUWEGS-UHFFFAOYSA-N 0 0 239.231 2.713 50 5 BFBARN CC[C@@H](C)NC(=O)/C=C\c1ccc([N+](=O)[O-])cc1 ZINC000033389282 344451589 /nfs/dbraw/zinc/45/15/89/344451589.db2.gz MMECJZSOKRPLJR-ABRRARGCSA-N 0 0 248.282 2.523 50 5 BFBARN O=[N+]([O-])c1cc(Br)c(F)cc1F ZINC000000170148 344592097 /nfs/dbraw/zinc/59/20/97/344592097.db2.gz OOUUWURPSUSDTD-UHFFFAOYSA-N 0 0 237.987 2.636 50 5 BFBARN Cc1cc(C)nc(Oc2ccccc2[N+](=O)[O-])n1 ZINC000000244681 344657419 /nfs/dbraw/zinc/65/74/19/344657419.db2.gz SRUSUVKERCLPAK-UHFFFAOYSA-N 0 0 245.238 2.794 50 5 BFBARN CC(=O)Nc1ccc2cc([N+](=O)[O-])ccc2c1 ZINC000000345510 344709394 /nfs/dbraw/zinc/70/93/94/344709394.db2.gz JQDVJEDWLMLZOR-UHFFFAOYSA-N 0 0 230.223 2.706 50 5 BFBARN O=[N+]([O-])c1cc(Cl)c([N+](=O)[O-])c(Cl)c1 ZINC000033505928 344807359 /nfs/dbraw/zinc/80/73/59/344807359.db2.gz YXGARXWBFZIFBC-UHFFFAOYSA-N 0 0 236.998 2.810 50 5 BFBARN O=[N+]([O-])c1ccc(F)c(Br)c1F ZINC000034139432 346209177 /nfs/dbraw/zinc/20/91/77/346209177.db2.gz IQCPYFIIMNLQNU-UHFFFAOYSA-N 0 0 237.987 2.636 50 5 BFBARN Cc1[nH]nc(Nc2cccc(C)c2)c1[N+](=O)[O-] ZINC000013151805 179158801 /nfs/dbraw/zinc/15/88/01/179158801.db2.gz WTPOMZKVZLWDAL-UHFFFAOYSA-N 0 0 232.243 2.678 50 5 BFBARN Cc1csc([N+](=O)[O-])c1Br ZINC000252484327 179798416 /nfs/dbraw/zinc/79/84/16/179798416.db2.gz FUKQQXLDONKPSQ-UHFFFAOYSA-N 0 0 222.063 2.727 50 5 BFBARN CC(C)(C)C(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000024834352 350025377 /nfs/dbraw/zinc/02/53/77/350025377.db2.gz WUFLQKWWWUBFJK-UHFFFAOYSA-N 0 0 237.255 2.589 50 5 BFBARN Cc1nc2c(ccc(C)c2[N+](=O)[O-])s1 ZINC000045235875 180067978 /nfs/dbraw/zinc/06/79/78/180067978.db2.gz FRJWQUZWZGTHCK-UHFFFAOYSA-N 0 0 208.242 2.821 50 5 BFBARN C[C@@H](Cc1ccco1)Nc1ccc([N+](=O)[O-])cn1 ZINC000025575657 351129970 /nfs/dbraw/zinc/12/99/70/351129970.db2.gz JIMQUQJGZQQMDF-VIFPVBQESA-N 0 0 247.254 2.626 50 5 BFBARN O=Cc1ccc(-c2cccc(O)c2)c([N+](=O)[O-])c1 ZINC000725270127 538101880 /nfs/dbraw/zinc/10/18/80/538101880.db2.gz XUFHLQZHQRRZFZ-UHFFFAOYSA-N 0 0 243.218 2.780 50 5 BFBARN O=[N+]([O-])c1cccc(-c2cccc(O)c2)c1 ZINC000032013042 352732261 /nfs/dbraw/zinc/73/22/61/352732261.db2.gz WNJTYKRGWYTCCZ-UHFFFAOYSA-N 0 0 215.208 2.967 50 5 BFBARN CC(C)COc1nccc([N+](=O)[O-])c1Cl ZINC000261493690 188020487 /nfs/dbraw/zinc/02/04/87/188020487.db2.gz HCSSHMKIJKVWCL-UHFFFAOYSA-N 0 0 230.651 2.678 50 5 BFBARN CC1(C)COC(/C=C/c2ccc([N+](=O)[O-])cc2)=N1 ZINC000000196385 188272697 /nfs/dbraw/zinc/27/26/97/188272697.db2.gz LPVWEORWKBYMBI-VMPITWQZSA-N 0 0 246.266 2.815 50 5 BFBARN CC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000004289461 188276877 /nfs/dbraw/zinc/27/68/77/188276877.db2.gz RBEVUHKSMGYLIF-UHFFFAOYSA-N 0 0 248.160 2.572 50 5 BFBARN CC(=O)Nc1cc(Cl)c([N+](=O)[O-])c(Cl)c1 ZINC000004530700 188276943 /nfs/dbraw/zinc/27/69/43/188276943.db2.gz NLMSWSNEACDRBF-UHFFFAOYSA-N 0 0 249.053 2.860 50 5 BFBARN Cc1c(-c2ccc(C=O)o2)cccc1[N+](=O)[O-] ZINC000001406796 353375197 /nfs/dbraw/zinc/37/51/97/353375197.db2.gz HKGSNDUGWLEBCO-UHFFFAOYSA-N 0 0 231.207 2.976 50 5 BFBARN CC(C)=CCNC(=O)c1c(C)cccc1[N+](=O)[O-] ZINC000192641728 188352203 /nfs/dbraw/zinc/35/22/03/188352203.db2.gz ODUURUSSHNACLN-UHFFFAOYSA-N 0 0 248.282 2.599 50 5 BFBARN O=C(OC1CCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000001441551 355366428 /nfs/dbraw/zinc/36/64/28/355366428.db2.gz WPKVBNFXUGNXGX-UHFFFAOYSA-N 0 0 235.239 2.694 50 5 BFBARN O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1 ZINC000001507107 355896406 /nfs/dbraw/zinc/89/64/06/355896406.db2.gz ZNDJDQOECGBUNK-UHFFFAOYSA-N 0 0 215.208 2.967 50 5 BFBARN O=[N+]([O-])c1ccc2[nH]c(-c3ccccn3)nc2c1 ZINC000015990236 356664279 /nfs/dbraw/zinc/66/42/79/356664279.db2.gz VRZGTMSSHMHGPC-UHFFFAOYSA-N 0 0 240.222 2.533 50 5 BFBARN Cc1ccc(Br)c([N+](=O)[O-])c1 ZINC000001555413 356701754 /nfs/dbraw/zinc/70/17/54/356701754.db2.gz UPBUTKQMDPHQAQ-UHFFFAOYSA-N 0 0 216.034 2.666 50 5 BFBARN CC(C)(C)OC(=O)c1ccccc1[N+](=O)[O-] ZINC000006906269 361114369 /nfs/dbraw/zinc/11/43/69/361114369.db2.gz DRGCBGCMYGTVIB-UHFFFAOYSA-N 0 0 223.228 2.550 50 5 BFBARN O=[N+]([O-])c1cc(F)ccc1OCc1ccco1 ZINC000036617327 361180047 /nfs/dbraw/zinc/18/00/47/361180047.db2.gz SIHMNDMAQGUAEU-UHFFFAOYSA-N 0 0 237.186 2.906 50 5 BFBARN O=[N+]([O-])c1ccccc1OCc1ccco1 ZINC000036617317 361180230 /nfs/dbraw/zinc/18/02/30/361180230.db2.gz UBBQCIPTVZKESR-UHFFFAOYSA-N 0 0 219.196 2.767 50 5 BFBARN O=C(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1CC1 ZINC000036945998 361582974 /nfs/dbraw/zinc/58/29/74/361582974.db2.gz XUWVQZIMPRHPLD-UHFFFAOYSA-N 0 0 230.223 2.669 50 5 BFBARN O=[N+]([O-])c1c(Cl)cc(Cl)nc1Cl ZINC000037594145 364243711 /nfs/dbraw/zinc/24/37/11/364243711.db2.gz VJZFGUJBDRDICD-UHFFFAOYSA-N 0 0 227.434 2.950 50 5 BFBARN Nc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1F ZINC000001395491 181723347 /nfs/dbraw/zinc/72/33/47/181723347.db2.gz DRHUPORJDGFXNS-UHFFFAOYSA-N 0 0 249.201 2.503 50 5 BFBARN O=[N+]([O-])c1cccc(C2O[C@H]3CCCC[C@@H]3O2)c1 ZINC000030836426 371980922 /nfs/dbraw/zinc/98/09/22/371980922.db2.gz FBLGHFGQOUTXPP-RYUDHWBXSA-N 0 0 249.266 2.951 50 5 BFBARN Cc1cc(C(=O)NC2CCCC2)ccc1[N+](=O)[O-] ZINC000003448894 371996776 /nfs/dbraw/zinc/99/67/76/371996776.db2.gz ZSFNZFGMLATSKN-UHFFFAOYSA-N 0 0 248.282 2.576 50 5 BFBARN CC(=O)Nc1c(C)ccc(Cl)c1[N+](=O)[O-] ZINC000004114400 372145146 /nfs/dbraw/zinc/14/51/46/372145146.db2.gz NMHJFCVDMZHQHI-UHFFFAOYSA-N 0 0 228.635 2.515 50 5 BFBARN CC(C)(C)OC(=O)c1ccc([N+](=O)[O-])c(F)c1 ZINC000038868980 372794751 /nfs/dbraw/zinc/79/47/51/372794751.db2.gz CXQXHHIIMBWMCH-UHFFFAOYSA-N 0 0 241.218 2.689 50 5 BFBARN Cc1c(C)c2c(=O)oc3ccccc3c2oc1=O ZINC000009431908 374129437 /nfs/dbraw/zinc/12/94/37/374129437.db2.gz GPZAYZGTVZXHCC-UHFFFAOYSA-N 0 0 242.230 2.516 50 5 biogenic BFBARN O=C(Nc1ccccc1[N+](=O)[O-])C1CCCC1 ZINC000005679638 182380087 /nfs/dbraw/zinc/38/00/87/182380087.db2.gz ZHWPHJXTRKCRSI-UHFFFAOYSA-N 0 0 234.255 2.724 50 5 BFBARN O=C(Oc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000000038464 182610600 /nfs/dbraw/zinc/61/06/00/182610600.db2.gz LUSSRKMAXZEBEC-UHFFFAOYSA-N 0 0 243.218 2.814 50 5 BFBARN O=[N+]([O-])c1ccc(NCc2ccccn2)cc1 ZINC000021518120 182935738 /nfs/dbraw/zinc/93/57/38/182935738.db2.gz DOXSTQPPQQKJNG-UHFFFAOYSA-N 0 0 229.239 2.602 50 5 BFBARN O=[N+]([O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 ZINC000002166808 182924910 /nfs/dbraw/zinc/92/49/10/182924910.db2.gz QZADIXWDDVQVKM-UHFFFAOYSA-N 0 0 236.105 2.522 50 5 BFBARN O=[N+]([O-])c1ccccc1N[C@@H]1CCCOCC1 ZINC000086871748 182951053 /nfs/dbraw/zinc/95/10/53/182951053.db2.gz YGWDTZHHUBHGNN-SNVBAGLBSA-N 0 0 236.271 2.576 50 5 BFBARN O=[N+]([O-])c1cccnc1-c1ccc(F)cc1 ZINC000003883969 182952499 /nfs/dbraw/zinc/95/24/99/182952499.db2.gz WOFJRVBRBNYZFI-UHFFFAOYSA-N 0 0 218.187 2.796 50 5 BFBARN O=[N+]([O-])c1ccc2c(c1)nc1n2CCCCC1 ZINC000004863851 182940737 /nfs/dbraw/zinc/94/07/37/182940737.db2.gz QNZVMYVXYISBET-UHFFFAOYSA-N 0 0 231.255 2.671 50 5 BFBARN O=c1c2ccccc2cc2[nH]c3ccccc3n21 ZINC000100119234 182987292 /nfs/dbraw/zinc/98/72/92/182987292.db2.gz QHFYYHVXZTVQPY-UHFFFAOYSA-N 0 0 234.258 2.934 50 5 BFBARN CCCOc1c(F)cc([N+](=O)[O-])c(C)c1F ZINC000261494462 169314084 /nfs/dbraw/zinc/31/40/84/169314084.db2.gz YEOWNIOMHDHUNQ-UHFFFAOYSA-N 0 0 231.198 2.970 50 5 BFBARN CCCOc1cc(F)c(C)cc1[N+](=O)[O-] ZINC000261493384 169315683 /nfs/dbraw/zinc/31/56/83/169315683.db2.gz AAKJJTMEZCOFJW-UHFFFAOYSA-N 0 0 213.208 2.831 50 5 BFBARN O=[N+]([O-])/C=C/c1c[nH]c2ccc(F)cc12 ZINC000002508154 383969896 /nfs/dbraw/zinc/96/98/96/383969896.db2.gz RFGJWSVNMVSDEH-ONEGZZNKSA-N 0 0 206.176 2.554 50 5 BFBARN O=Cc1ccc(COc2ccccc2[N+](=O)[O-])o1 ZINC000000373986 384150726 /nfs/dbraw/zinc/15/07/26/384150726.db2.gz DHEVJPAINBNBGZ-UHFFFAOYSA-N 0 0 247.206 2.579 50 5 BFBARN Cc1cc(C)c2c(=O)c3ccccc3nc-2[nH]1 ZINC000012341286 384311682 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229.235 2.754 50 5 BFBARN COc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000001750320 387515551 /nfs/dbraw/zinc/51/55/51/387515551.db2.gz GJYVJKPFYCKNEC-UHFFFAOYSA-N 0 0 222.027 2.910 50 5 BFBARN O=[N+]([O-])c1ccccc1-n1ncc2c1CCCC2 ZINC000239562941 388084885 /nfs/dbraw/zinc/08/48/85/388084885.db2.gz MTUWXCIMKYFMGI-UHFFFAOYSA-N 0 0 243.266 2.659 50 5 BFBARN CCc1ccc(NC(=O)[C@@H]2C[C@@H]2C)cc1[N+](=O)[O-] ZINC000027317778 388572740 /nfs/dbraw/zinc/57/27/40/388572740.db2.gz OZISJYPFMKWAJP-GZMMTYOYSA-N 0 0 248.282 2.752 50 5 BFBARN CC(=O)c1ccc(OCC(C)C)c([N+](=O)[O-])c1 ZINC000019871292 388750540 /nfs/dbraw/zinc/75/05/40/388750540.db2.gz VDLADJYHNPRATA-UHFFFAOYSA-N 0 0 237.255 2.832 50 5 BFBARN Cc1ccc(OCC(F)(F)F)c([N+](=O)[O-])c1 ZINC000020348942 388763541 /nfs/dbraw/zinc/76/35/41/388763541.db2.gz BQURRAMFSNWEPB-UHFFFAOYSA-N 0 0 235.161 2.844 50 5 BFBARN Cc1cc(=O)[nH]c2c1ccc1ccccc12 ZINC000017131011 177711358 /nfs/dbraw/zinc/71/13/58/177711358.db2.gz ZMXBCQZLZQUSEA-UHFFFAOYSA-N 0 0 209.248 2.990 50 5 BFBARN CC(C)c1nc2ccc([N+](=O)[O-])cc2o1 ZINC000096345660 388816623 /nfs/dbraw/zinc/81/66/23/388816623.db2.gz BYONKDLPXKQWRD-UHFFFAOYSA-N 0 0 206.201 2.859 50 5 BFBARN Cc1ccc(F)cc1Oc1ncc([N+](=O)[O-])cn1 ZINC000225537783 388836053 /nfs/dbraw/zinc/83/60/53/388836053.db2.gz ZJQRCZHEGSWILS-UHFFFAOYSA-N 0 0 249.201 2.625 50 5 BFBARN CC1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1 ZINC000004819001 132316915 /nfs/dbraw/zinc/31/69/15/132316915.db2.gz KVHJDSGIKFSVJL-UHFFFAOYSA-N 0 0 238.262 2.970 50 5 BFBARN CCCCCOc1ncc(C)cc1[N+](=O)[O-] ZINC000176707546 398004894 /nfs/dbraw/zinc/00/48/94/398004894.db2.gz BCLCYDIMUSXGEV-UHFFFAOYSA-N 0 0 224.260 2.867 50 5 BFBARN Cn1ncc2cc3oc4cc(O)ccc4c3nc21 ZINC000252488505 410466162 /nfs/dbraw/zinc/46/61/62/410466162.db2.gz ITKBVGIWBKMDCX-UHFFFAOYSA-N 0 0 239.234 2.573 50 5 BFBARN CN(C)/C=C/Sc1ccc([N+](=O)[O-])cc1 ZINC000104751286 410956021 /nfs/dbraw/zinc/95/60/21/410956021.db2.gz UZBCDDFVSHUFKO-BQYQJAHWSA-N 0 0 224.285 2.720 50 5 BFBARN CC1(C)[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NO[C@]21C ZINC000000245654 168009704 /nfs/dbraw/zinc/00/97/04/168009704.db2.gz ZAIPATPNBOQDIP-DGCLKSJQSA-N 0 0 246.266 2.744 50 5 BFBARN CCOC(=O)c1c(C)cc(C)c([N+](=O)[O-])c1C ZINC000035333588 170287555 /nfs/dbraw/zinc/28/75/55/170287555.db2.gz OUPCDOPMMAJMMR-UHFFFAOYSA-N 0 0 237.255 2.697 50 5 BFBARN CCOc1c(Cl)cc([N+](=O)[O-])cc1OC ZINC000261493595 170514655 /nfs/dbraw/zinc/51/46/55/170514655.db2.gz FLDWXZAUXLCRTP-UHFFFAOYSA-N 0 0 231.635 2.656 50 5 BFBARN CC[C@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000005665522 171255830 /nfs/dbraw/zinc/25/58/30/171255830.db2.gz DXLLYIQIEGWYNQ-QMMMGPOBSA-N 0 0 222.244 2.579 50 5 BFBARN CC[C@H](C)NC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009256298 171331147 /nfs/dbraw/zinc/33/11/47/171331147.db2.gz QUSGGPYCJPAOQF-QMMMGPOBSA-N 0 0 237.259 2.515 50 5 BFBARN CCc1ccc(NC(=O)[C@H]2C[C@H]2C)cc1[N+](=O)[O-] ZINC000027317791 171819818 /nfs/dbraw/zinc/81/98/18/171819818.db2.gz OZISJYPFMKWAJP-KCJUWKMLSA-N 0 0 248.282 2.752 50 5 BFBARN CCc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000003129837 172014256 /nfs/dbraw/zinc/01/42/56/172014256.db2.gz LMTIHUKEXUVDTP-UHFFFAOYSA-N 0 0 208.242 2.767 50 5 BFBARN CN(C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000004329313 172551012 /nfs/dbraw/zinc/55/10/12/172551012.db2.gz FDGCMYGPTQRTMZ-UHFFFAOYSA-N 0 0 234.177 2.680 50 5 BFBARN CN(Cc1ccccc1)c1ccc([N+](=O)[O-])nc1 ZINC000061997473 172873651 /nfs/dbraw/zinc/87/36/51/172873651.db2.gz DCEMXICRWQWGSC-UHFFFAOYSA-N 0 0 243.266 2.626 50 5 BFBARN CNc1c(Br)cc(F)cc1[N+](=O)[O-] ZINC000252500286 173470494 /nfs/dbraw/zinc/47/04/94/173470494.db2.gz SRIAGXAZQFWSEI-UHFFFAOYSA-N 0 0 249.039 2.538 50 5 BFBARN CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000004289447 173478584 /nfs/dbraw/zinc/47/85/84/173478584.db2.gz WNTLWKOCTHOISL-UHFFFAOYSA-N 0 0 220.150 2.655 50 5 BFBARN COc1cc([N+](=O)[O-])ccc1-c1ccc(C=O)o1 ZINC000000058458 175017551 /nfs/dbraw/zinc/01/75/51/175017551.db2.gz BEHUPCUZFVRRTD-UHFFFAOYSA-N 0 0 247.206 2.676 50 5 BFBARN COc1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000059470807 175017612 /nfs/dbraw/zinc/01/76/12/175017612.db2.gz AWZSXENBQLPKOX-UHFFFAOYSA-N 0 0 222.027 2.910 50 5 BFBARN COc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 ZINC000000056686 175017644 /nfs/dbraw/zinc/01/76/44/175017644.db2.gz NCPVPJVRLLHBEL-UHFFFAOYSA-N 0 0 221.134 2.622 50 5 BFBARN COc1ccc(Cl)cc1/C=C/[N+](=O)[O-] ZINC000000476360 175119947 /nfs/dbraw/zinc/11/99/47/175119947.db2.gz BYGULCFTNGPRRD-SNAWJCMRSA-N 0 0 213.620 2.596 50 5 BFBARN COc1ccc2c(c1)oc1ccccc1c2=O ZINC000004783187 175202583 /nfs/dbraw/zinc/20/25/83/175202583.db2.gz HGWDKWJYTURSFE-UHFFFAOYSA-N 0 0 226.231 2.955 50 5 BFBARN COc1ccc2oc3ccccc3c(=O)c2c1 ZINC000003979039 175232279 /nfs/dbraw/zinc/23/22/79/175232279.db2.gz DVZCOQQFPCMIPO-UHFFFAOYSA-N 0 0 226.231 2.955 50 5 endogenous,in-man BFBARN COc1cccc(Oc2ccc([N+](=O)[O-])cn2)c1 ZINC000009310757 175284733 /nfs/dbraw/zinc/28/47/33/175284733.db2.gz MCJZTHHFGVJLIB-UHFFFAOYSA-N 0 0 246.222 2.791 50 5 BFBARN COc1cccc2c1c(=O)c1ccccc1n2C ZINC000004115678 175305557 /nfs/dbraw/zinc/30/55/57/175305557.db2.gz SCGOHIREVYJYTB-UHFFFAOYSA-N 0 0 239.274 2.700 50 5 BFBARN CSc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002003735 175576539 /nfs/dbraw/zinc/57/65/39/175576539.db2.gz UFLRXTNPCRROEB-UHFFFAOYSA-N 0 0 203.650 2.970 50 5 BFBARN C[C@@H](Nc1ncccc1[N+](=O)[O-])c1ccccn1 ZINC000023642348 175937732 /nfs/dbraw/zinc/93/77/32/175937732.db2.gz ZCFHDUZZKAHEHD-SECBINFHSA-N 0 0 244.254 2.558 50 5 BFBARN C[C@H]1CNc2ccc([N+](=O)[O-])cc2S1 ZINC000095644359 177286982 /nfs/dbraw/zinc/28/69/82/177286982.db2.gz IRNFWVVQNLUOLF-LURJTMIESA-N 0 0 210.258 2.501 50 5 BFBARN O=[N+]([O-])c1ccc(N[C@H]2[C@@H]3CCCC[C@@H]32)nc1 ZINC000252677089 527369402 /nfs/dbraw/zinc/36/94/02/527369402.db2.gz YCJHMNLRZOYPRP-IAZYJMLFSA-N 0 0 233.271 2.590 50 5 BFBARN Nc1cccc(Oc2ccccc2)c1[N+](=O)[O-] ZINC000059956605 527519129 /nfs/dbraw/zinc/51/91/29/527519129.db2.gz NCYDKALUEOLSFQ-UHFFFAOYSA-N 0 0 230.223 2.969 50 5 BFBARN CC[C@H]1CCCC[C@]1(Br)[N+](=O)[O-] ZINC000958528343 635551474 /nfs/dbraw/zinc/55/14/74/635551474.db2.gz NHGNNNZAFJETFY-YUMQZZPRSA-N 0 0 236.109 2.955 50 5 BFBARN CCC1CCC(Br)([N+](=O)[O-])CC1 ZINC000958527637 644806190 /nfs/dbraw/zinc/80/61/90/644806190.db2.gz CFYXVOQVOSLFQH-UHFFFAOYSA-N 0 0 236.109 2.955 50 5 BFBARN C[C@H]1CCC[C@@](Br)([N+](=O)[O-])C1 ZINC000958528085 644806408 /nfs/dbraw/zinc/80/64/08/644806408.db2.gz JEXFSSKMWRJWCX-NKWVEPMBSA-N 0 0 222.082 2.564 50 5 BFBARN Cc1cc(NCC(C)C)ccc1[N+](=O)[O-] ZINC000035277270 178156429 /nfs/dbraw/zinc/15/64/29/178156429.db2.gz ZVZQEWDAGDPBBN-UHFFFAOYSA-N 0 0 208.261 2.971 50 5 BFBARN Cc1cc([N+](=O)[O-])c(C)c(Br)c1N ZINC000004088501 178269494 /nfs/dbraw/zinc/26/94/94/178269494.db2.gz WHMZMKNGDCATMS-UHFFFAOYSA-N 0 0 245.076 2.556 50 5 BFBARN Cc1cc2c(cc1[N+](=O)[O-])-c1ncccc1C2 ZINC000000063342 178292669 /nfs/dbraw/zinc/29/26/69/178292669.db2.gz GWKUEFXRRCFGNT-UHFFFAOYSA-N 0 0 226.235 2.869 50 5 BFBARN O=[N+]([O-])/C=C/c1ccc(C(F)(F)F)cc1 ZINC000000056927 342671819 /nfs/dbraw/zinc/67/18/19/342671819.db2.gz CATQYSSYYQMLHV-AATRIKPKSA-N 0 0 217.146 2.953 50 5 BFBARN CC(=O)Nc1ccc([N+](=O)[O-])c(C(C)(C)C)c1 ZINC000004127976 342743082 /nfs/dbraw/zinc/74/30/82/342743082.db2.gz ZAIPFJXYCCFOKU-UHFFFAOYSA-N 0 0 236.271 2.851 50 5 BFBARN CCC(CC)NC(=O)c1ccccc1[N+](=O)[O-] ZINC000000456010 168385265 /nfs/dbraw/zinc/38/52/65/168385265.db2.gz LPZVOGCLZFGBPT-UHFFFAOYSA-N 0 0 236.271 2.513 50 5 BFBARN CCC(CC)NC(=O)c1ccc([N+](=O)[O-])s1 ZINC000009914038 168385636 /nfs/dbraw/zinc/38/56/36/168385636.db2.gz JVUCAGQLPPIPGA-UHFFFAOYSA-N 0 0 242.300 2.575 50 5 BFBARN Cc1c(O)ccc2c3ccccc3c(=O)oc12 ZINC000005921519 342771523 /nfs/dbraw/zinc/77/15/23/342771523.db2.gz LAVHXGNOROFSCU-UHFFFAOYSA-N 0 0 226.231 2.960 50 5 biogenic,in-vivo BFBARN O=[N+]([O-])c1ccc(Oc2ccncc2)cc1 ZINC000054965368 398282543 /nfs/dbraw/zinc/28/25/43/398282543.db2.gz WNLPFSUCTGPURU-UHFFFAOYSA-N 0 0 216.196 2.782 50 5 BFBARN Nc1cccc([N+](=O)[O-])c1OCc1ccccc1 ZINC000059625181 342814345 /nfs/dbraw/zinc/81/43/45/342814345.db2.gz DBSSBVGJAZKICC-UHFFFAOYSA-N 0 0 244.250 2.756 50 5 BFBARN Nc1c([N+](=O)[O-])cc(Cl)cc1C(F)(F)F ZINC000004334568 342839008 /nfs/dbraw/zinc/83/90/08/342839008.db2.gz SOMIWUJTMQGXJC-UHFFFAOYSA-N 0 0 240.568 2.849 50 5 BFBARN CN(C)c1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000004347696 342853230 /nfs/dbraw/zinc/85/32/30/342853230.db2.gz OIZCWRMHLSZGKT-UHFFFAOYSA-N 0 0 234.177 2.680 50 5 BFBARN O=c1c2ccccc2[nH]c2ccc([N+](=O)[O-])cc21 ZINC000004430352 342868517 /nfs/dbraw/zinc/86/85/17/342868517.db2.gz MJYGRUSMTCUJGK-UHFFFAOYSA-N 0 0 240.218 2.590 50 5 BFBARN Cc1ccc(OCc2ccccc2[N+](=O)[O-])nc1 ZINC000077240602 398307670 /nfs/dbraw/zinc/30/76/70/398307670.db2.gz LXBCFDICENIMBF-UHFFFAOYSA-N 0 0 244.250 2.877 50 5 BFBARN Cc1cccc(OC(F)(F)F)c1[N+](=O)[O-] ZINC000308581209 342856887 /nfs/dbraw/zinc/85/68/87/342856887.db2.gz YALCBKRTRYCOCJ-UHFFFAOYSA-N 0 0 221.134 2.802 50 5 BFBARN O=[N+]([O-])c1ccc(C(F)(F)F)nc1Cl ZINC000016158731 342907208 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Nc1ccccc1Sc1cccnc1[N+](=O)[O-] ZINC000040447817 181758291 /nfs/dbraw/zinc/75/82/91/181758291.db2.gz RUAGIEQBMLTNGX-UHFFFAOYSA-N 0 0 247.279 2.723 50 5 BFBARN Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000002540367 371576642 /nfs/dbraw/zinc/57/66/42/371576642.db2.gz XEQAJBVCRSOQEY-UHFFFAOYSA-N 0 0 205.135 2.922 50 5 BFBARN O=[N+]([O-])c1ccc(N2CCCCCC2)cc1 ZINC000004054207 372125502 /nfs/dbraw/zinc/12/55/02/372125502.db2.gz WXAAQKMTSQDMII-UHFFFAOYSA-N 0 0 220.272 2.975 50 5 BFBARN O=[N+]([O-])c1cccc2cnc(Cl)cc21 ZINC000040448378 373265276 /nfs/dbraw/zinc/26/52/76/373265276.db2.gz NPORMNSYOVFNQW-UHFFFAOYSA-N 0 0 208.604 2.796 50 5 BFBARN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CC1 ZINC000002643604 182353063 /nfs/dbraw/zinc/35/30/63/182353063.db2.gz CVAGAKKNRNKPTP-UHFFFAOYSA-N 0 0 240.646 2.597 50 5 BFBARN O=C(Nc1cccc([N+](=O)[O-])c1)NC1CCCC1 ZINC000009389011 182372597 /nfs/dbraw/zinc/37/25/97/182372597.db2.gz PRPKYQDXWFHKBW-UHFFFAOYSA-N 0 0 249.270 2.659 50 5 BFBARN 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CCCc1nc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000038537049 169581397 /nfs/dbraw/zinc/58/13/97/169581397.db2.gz WRRZRQYMFZIGHF-UHFFFAOYSA-N 0 0 233.227 2.597 50 5 BFBARN O=Cc1nc2ccccc2c2ncccc12 ZINC000000332962 383852983 /nfs/dbraw/zinc/85/29/83/383852983.db2.gz PNCCXVYVMZWAQH-UHFFFAOYSA-N 0 0 208.220 2.596 50 5 BFBARN Nc1ccc2c3ccccc3oc(=O)c2c1 ZINC000071774286 384001368 /nfs/dbraw/zinc/00/13/68/384001368.db2.gz JAONNXSTACOXOT-UHFFFAOYSA-N 0 0 211.220 2.528 50 5 BFBARN CNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000000343089 384080250 /nfs/dbraw/zinc/08/02/50/384080250.db2.gz HXAVFNKEMFPELQ-UHFFFAOYSA-N 0 0 235.268 2.760 50 5 BFBARN CCOc1c(Cl)ccc([N+](=O)[O-])c1F ZINC000261494242 384333150 /nfs/dbraw/zinc/33/31/50/384333150.db2.gz SOLLDMVWQKAJJN-UHFFFAOYSA-N 0 0 219.599 2.786 50 5 BFBARN CC(C)CC(=O)c1cccc([N+](=O)[O-])c1 ZINC000049813704 384569311 /nfs/dbraw/zinc/56/93/11/384569311.db2.gz UCYAAGQRJQBBSU-UHFFFAOYSA-N 0 0 207.229 2.824 50 5 BFBARN Cc1cnc(OCc2ccccc2)c([N+](=O)[O-])c1 ZINC000178284333 384932411 /nfs/dbraw/zinc/93/24/11/384932411.db2.gz CGFNTBVTXZPSFU-UHFFFAOYSA-N 0 0 244.250 2.877 50 5 BFBARN O=C(CC1CCC1)Nc1cccc([N+](=O)[O-])c1 ZINC000000550883 385495676 /nfs/dbraw/zinc/49/56/76/385495676.db2.gz FRHSXEDUZLTDHX-UHFFFAOYSA-N 0 0 234.255 2.724 50 5 BFBARN O=[N+]([O-])c1cccc(F)c1OC(F)(F)Cl ZINC000095215569 385680467 /nfs/dbraw/zinc/68/04/67/385680467.db2.gz AUWBFLUCHHPUSC-UHFFFAOYSA-N 0 0 241.552 2.902 50 5 BFBARN O=[N+]([O-])c1cccc(F)c1OC(F)(F)F ZINC000095215585 385681086 /nfs/dbraw/zinc/68/10/86/385681086.db2.gz MGMDQAYSTPSOMM-UHFFFAOYSA-N 0 0 225.097 2.633 50 5 BFBARN Cc1c([N+](=O)[O-])cccc1C(F)(F)F ZINC000002584308 385822423 /nfs/dbraw/zinc/82/24/23/385822423.db2.gz KQUQBPVYIURTNZ-UHFFFAOYSA-N 0 0 205.135 2.922 50 5 BFBARN CC(C)c1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000005847451 386285451 /nfs/dbraw/zinc/28/54/51/386285451.db2.gz HPTQXZVPWMFRBA-UHFFFAOYSA-N 0 0 205.217 2.595 50 5 BFBARN CC1(Nc2ncccc2[N+](=O)[O-])CC=CC1 ZINC000585091269 386659182 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384227274 /nfs/dbraw/zinc/22/72/74/384227274.db2.gz QMWHELFJLNGHGT-UHFFFAOYSA-N 0 0 236.275 2.520 50 5 BFBARN O=[N+]([O-])c1ccc(/C=C/c2cccnc2)nc1 ZINC000084503551 384726001 /nfs/dbraw/zinc/72/60/01/384726001.db2.gz XUEICLJUWXOUBS-ONEGZZNKSA-N 0 0 227.223 2.555 50 5 BFBARN O=c1c2ccccc2[nH]c2ccc(F)cc21 ZINC000013497486 384852384 /nfs/dbraw/zinc/85/23/84/384852384.db2.gz DNGYUVWGPVXTCR-UHFFFAOYSA-N 0 0 213.211 2.820 50 5 BFBARN CCCCNC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004776692 384949120 /nfs/dbraw/zinc/94/91/20/384949120.db2.gz NDTSJJRJPBJYET-UHFFFAOYSA-N 0 0 237.259 2.516 50 5 BFBARN O=[N+]([O-])c1cc(F)c(F)cc1C(F)F ZINC000263624244 385008415 /nfs/dbraw/zinc/00/84/15/385008415.db2.gz OQJWRDUYUCDZCP-UHFFFAOYSA-N 0 0 209.098 2.811 50 5 BFBARN CCC[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000005794031 386570116 /nfs/dbraw/zinc/57/01/16/386570116.db2.gz YDEDJKADUVKMAE-VIFPVBQESA-N 0 0 236.271 2.513 50 5 BFBARN Cc1[nH]nc(Nc2ccccc2F)c1[N+](=O)[O-] ZINC000004074192 386740947 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/nfs/dbraw/zinc/68/17/52/388681752.db2.gz SRBJJMLYCCGXES-UHFFFAOYSA-N 0 0 227.088 2.892 50 5 BFBARN C[C@@H]1C[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000020064301 388755455 /nfs/dbraw/zinc/75/54/55/388755455.db2.gz VSRXWIQZKKUECL-HZGVNTEJSA-N 0 0 222.200 2.626 50 5 BFBARN Cc1noc(C)c1COc1ccccc1[N+](=O)[O-] ZINC000013137688 388728210 /nfs/dbraw/zinc/72/82/10/388728210.db2.gz ZAZIHDWYULQJBP-UHFFFAOYSA-N 0 0 248.238 2.779 50 5 BFBARN O=[N+]([O-])c1ccc(N2CCCCC2)c(F)c1 ZINC000012398525 132321412 /nfs/dbraw/zinc/32/14/12/132321412.db2.gz MVYNWBRDGGKNCS-UHFFFAOYSA-N 0 0 224.235 2.724 50 5 BFBARN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(C)(C)C1 ZINC000004532251 168133640 /nfs/dbraw/zinc/13/36/40/168133640.db2.gz QUZXIHSRSLIMTJ-UHFFFAOYSA-N 0 0 233.271 2.959 50 5 BFBARN CCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000002156364 168242819 /nfs/dbraw/zinc/24/28/19/168242819.db2.gz DHDFYBJGKTXXBW-UHFFFAOYSA-N 0 0 228.635 2.597 50 5 BFBARN CCOC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003237219 170243836 /nfs/dbraw/zinc/24/38/36/170243836.db2.gz UJURCUUMMNSSKF-UHFFFAOYSA-N 0 0 244.634 2.817 50 5 BFBARN CN(Cc1ccccc1)c1ncccc1[N+](=O)[O-] ZINC000065554819 172873119 /nfs/dbraw/zinc/87/31/19/172873119.db2.gz NCWDGZCMLBIBJE-UHFFFAOYSA-N 0 0 243.266 2.626 50 5 BFBARN COC(=O)[C@H](C)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000059649563 173790600 /nfs/dbraw/zinc/79/06/00/173790600.db2.gz WMUYHRSAYZPLDU-ZCFIWIBFSA-N 0 0 243.646 2.525 50 5 BFBARN COc1ccc(C)c([N+](=O)[O-])c1Br ZINC000082046437 175070754 /nfs/dbraw/zinc/07/07/54/175070754.db2.gz RVMCUIFFXJLYHP-UHFFFAOYSA-N 0 0 246.060 2.674 50 5 BFBARN COc1ccc2ccccc2c1[N+](=O)[O-] ZINC000000162151 175226861 /nfs/dbraw/zinc/22/68/61/175226861.db2.gz XDNSKIDXVJNJFO-UHFFFAOYSA-N 0 0 203.197 2.757 50 5 BFBARN COc1cccc2c1[nH]c1ccccc1c2=O ZINC000008616246 175298389 /nfs/dbraw/zinc/29/83/89/175298389.db2.gz ZYEVJRPVZZGDRM-UHFFFAOYSA-N 0 0 225.247 2.690 50 5 BFBARN C[C@H]1CCCCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000005533485 177073808 /nfs/dbraw/zinc/07/38/08/177073808.db2.gz JRESSPPYACPTSL-JTQLQIEISA-N 0 0 248.282 2.609 50 5 BFBARN O=[N+]([O-])c1cccc(/C=C\c2ccncn2)c1 ZINC000221696106 323190522 /nfs/dbraw/zinc/19/05/22/323190522.db2.gz ZMLAJRLATCAJEH-PLNGDYQASA-N 0 0 227.223 2.555 50 5 BFBARN O=[N+]([O-])c1ccc(/C=C\Br)o1 ZINC000005432867 582947843 /nfs/dbraw/zinc/94/78/43/582947843.db2.gz DWHDJUJHFAUWFM-ARJAWSKDSA-N 0 0 218.006 2.553 50 5 BFBARN O=[N+]([O-])c1ccc(N2CCCCC2)s1 ZINC000004716690 398171369 /nfs/dbraw/zinc/17/13/69/398171369.db2.gz AHXNCGUEOCEZLI-UHFFFAOYSA-N 0 0 212.274 2.647 50 5 BFBARN Cc1cc([N+](=O)[O-])cc(C)c1Br ZINC000002577345 178270504 /nfs/dbraw/zinc/27/05/04/178270504.db2.gz MDIUQZPRHOZKMG-UHFFFAOYSA-N 0 0 230.061 2.974 50 5 BFBARN Cc1cc([N+](=O)[O-])ccc1NCC(C)C ZINC000036950017 178272494 /nfs/dbraw/zinc/27/24/94/178272494.db2.gz VPANRLNDALAXFF-UHFFFAOYSA-N 0 0 208.261 2.971 50 5 BFBARN Cc1cc2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])o1 ZINC000003618161 178281661 /nfs/dbraw/zinc/28/16/61/178281661.db2.gz ZHRXQQVBYKVWFQ-UHFFFAOYSA-N 0 0 222.156 2.558 50 5 BFBARN O=[N+]([O-])c1ccc(OC(F)(F)C(F)F)cc1 ZINC000000155385 342677597 /nfs/dbraw/zinc/67/75/97/342677597.db2.gz VNSOCOWFQDIYTN-UHFFFAOYSA-N 0 0 239.124 2.832 50 5 BFBARN Nc1ccc(-c2ccccc2[N+](=O)[O-])cc1 ZINC000000035798 342670756 /nfs/dbraw/zinc/67/07/56/342670756.db2.gz RAKGZQHZUMWEFW-UHFFFAOYSA-N 0 0 214.224 2.844 50 5 BFBARN O=c1c2cccc3cc4ccccc4c(c1=O)c23 ZINC000001765793 342712560 /nfs/dbraw/zinc/71/25/60/342712560.db2.gz YAIBDWAANBTYIA-UHFFFAOYSA-N 0 0 232.238 2.742 50 5 in-vivo BFBARN CCCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000004794263 342752422 /nfs/dbraw/zinc/75/24/22/342752422.db2.gz METNXVRECIASDM-UHFFFAOYSA-N 0 0 242.662 2.987 50 5 BFBARN Cc1nc([N+](=O)[O-])cn1-c1cccc(Cl)c1 ZINC000013233576 361964051 /nfs/dbraw/zinc/96/40/51/361964051.db2.gz HPXWAIXMLGLZJA-UHFFFAOYSA-N 0 0 237.646 2.742 50 5 BFBARN COc1ccc([N+](=O)[O-])c(OC(F)(F)F)c1 ZINC000091692983 398299581 /nfs/dbraw/zinc/29/95/81/398299581.db2.gz JSIYUZKPIAIKCO-UHFFFAOYSA-N 0 0 237.133 2.502 50 5 BFBARN O=[N+]([O-])c1ccccc1CSc1ncccn1 ZINC000032628376 342856935 /nfs/dbraw/zinc/85/69/35/342856935.db2.gz MVQYJUAXCDRZSW-UHFFFAOYSA-N 0 0 247.279 2.677 50 5 BFBARN O=[N+]([O-])c1cnn(C/C=C/c2ccccc2)c1 ZINC000058655835 398327071 /nfs/dbraw/zinc/32/70/71/398327071.db2.gz VVYAXTAUAUBTED-QPJJXVBHSA-N 0 0 229.239 2.505 50 5 BFBARN O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2CO ZINC000023114712 343272521 /nfs/dbraw/zinc/27/25/21/343272521.db2.gz ASUDFRIQMUWKAH-UHFFFAOYSA-N 0 0 242.234 2.653 50 5 BFBARN O=[N+]([O-])c1ccccc1/C=C/Br ZINC000034528654 343274246 /nfs/dbraw/zinc/27/42/46/343274246.db2.gz KJTHFXBQENAJML-AATRIKPKSA-N 0 0 228.045 2.960 50 5 BFBARN CC(C)c1nccn1-c1ccc([N+](=O)[O-])cc1 ZINC000004626348 343665567 /nfs/dbraw/zinc/66/55/67/343665567.db2.gz HPXFONXFOUFRTP-UHFFFAOYSA-N 0 0 231.255 2.904 50 5 BFBARN Cc1cc(-c2ccc(C=O)o2)ccc1[N+](=O)[O-] ZINC000000062735 344128700 /nfs/dbraw/zinc/12/87/00/344128700.db2.gz OBSLQEOBIXBPNL-UHFFFAOYSA-N 0 0 231.207 2.976 50 5 BFBARN CC(C)(C)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000000063806 344129766 /nfs/dbraw/zinc/12/97/66/344129766.db2.gz HPRSUGKFHXSQOD-BQYQJAHWSA-N 0 0 248.282 2.523 50 5 BFBARN CC(=O)Nc1cc(C)c(Cl)cc1[N+](=O)[O-] ZINC000004759423 344158938 /nfs/dbraw/zinc/15/89/38/344158938.db2.gz RBYNSDLYWIQRQM-UHFFFAOYSA-N 0 0 228.635 2.515 50 5 BFBARN CCc1c(C)[nH]c2ccc([N+](=O)[O-])cc21 ZINC000000083085 344244431 /nfs/dbraw/zinc/24/44/31/344244431.db2.gz QMERMWACWLHWSF-UHFFFAOYSA-N 0 0 204.229 2.947 50 5 BFBARN Cc1c(-c2ccc(CO)o2)cccc1[N+](=O)[O-] ZINC000004821413 344403536 /nfs/dbraw/zinc/40/35/36/344403536.db2.gz ZISIZHZGKLNGHR-UHFFFAOYSA-N 0 0 233.223 2.656 50 5 BFBARN O=[N+]([O-])c1ccc(OCc2ccncc2)cc1 ZINC000012395585 344515276 /nfs/dbraw/zinc/51/52/76/344515276.db2.gz CKJGMKQACZUWAG-UHFFFAOYSA-N 0 0 230.223 2.569 50 5 BFBARN O=[N+]([O-])c1ccc(OCc2ccccn2)cc1 ZINC000000337529 344701591 /nfs/dbraw/zinc/70/15/91/344701591.db2.gz IZTWAVBPNFMQSH-UHFFFAOYSA-N 0 0 230.223 2.569 50 5 BFBARN O=C(c1ccc([N+](=O)[O-])cc1)c1ccccc1F ZINC000000347319 344709317 /nfs/dbraw/zinc/70/93/17/344709317.db2.gz LCVWICCHGJHKEX-UHFFFAOYSA-N 0 0 245.209 2.965 50 5 BFBARN O=[N+]([O-])c1cccc(C=C2CCc3c[nH]nc32)c1 ZINC000005072728 344932276 /nfs/dbraw/zinc/93/22/76/344932276.db2.gz QWZYFIRSBDMABO-UXBLZVDNSA-N 0 0 241.250 2.805 50 5 BFBARN O=[N+]([O-])c1ccc(OCc2ccccc2)cc1[O-] ZINC000034218592 346226182 /nfs/dbraw/zinc/22/61/82/346226182.db2.gz XGCGFGQIRIUEED-UHFFFAOYSA-N 0 0 245.234 2.879 50 5 BFBARN Cc1cccc(C(=O)c2cccc([N+](=O)[O-])c2)n1 ZINC000045028485 179027118 /nfs/dbraw/zinc/02/71/18/179027118.db2.gz NPLWAOBYBYAZHW-UHFFFAOYSA-N 0 0 242.234 2.529 50 5 BFBARN O=[N+]([O-])c1ccc(Cc2ccncc2)cc1 ZINC000002567872 346663307 /nfs/dbraw/zinc/66/33/07/346663307.db2.gz MNHKUCBXXMFQDM-UHFFFAOYSA-N 0 0 214.224 2.581 50 5 in-vitro BFBARN COc1cc(C)c(/C=C/[N+](=O)[O-])c(C)c1 ZINC000005679711 346626522 /nfs/dbraw/zinc/62/65/22/346626522.db2.gz KCLAPPJDHCXORZ-SNAWJCMRSA-N 0 0 207.229 2.559 50 5 BFBARN Cc1cccnc1Sc1ncccc1[N+](=O)[O-] ZINC000000481345 179398114 /nfs/dbraw/zinc/39/81/14/179398114.db2.gz HALOMPAOXMHZAB-UHFFFAOYSA-N 0 0 247.279 2.844 50 5 BFBARN O=[N+]([O-])c1cc(C(F)(F)F)cnc1Cl ZINC000016769914 362927405 /nfs/dbraw/zinc/92/74/05/362927405.db2.gz DRPIKFKCAJGTJF-UHFFFAOYSA-N 0 0 226.541 2.662 50 5 BFBARN CC(=O)c1ccc(OCC2CC2)c([N+](=O)[O-])c1 ZINC000019871606 187417959 /nfs/dbraw/zinc/41/79/59/187417959.db2.gz ZPZSKYXAFRBQOC-UHFFFAOYSA-N 0 0 235.239 2.586 50 5 BFBARN Cc1nc([N+](=O)[O-])c(SCc2ccccc2)[nH]1 ZINC000005129866 180030209 /nfs/dbraw/zinc/03/02/09/180030209.db2.gz JZFYVLKLHUJMJR-UHFFFAOYSA-N 0 0 249.295 2.919 50 5 BFBARN CCCCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005297238 168627536 /nfs/dbraw/zinc/62/75/36/168627536.db2.gz KMHYURRGBJRGNW-UHFFFAOYSA-N 0 0 222.244 2.724 50 5 BFBARN Cc1noc(C)c1-c1ccccc1[N+](=O)[O-] ZINC000034451128 180461992 /nfs/dbraw/zinc/46/19/92/180461992.db2.gz WXAKYKMQCRNCEN-UHFFFAOYSA-N 0 0 218.212 2.867 50 5 BFBARN Cc1sc(N)nc1-c1cccc([N+](=O)[O-])c1 ZINC000036379546 180558349 /nfs/dbraw/zinc/55/83/49/180558349.db2.gz UCQJNHUDJFAASX-UHFFFAOYSA-N 0 0 235.268 2.609 50 5 BFBARN O=[N+]([O-])c1cnc(Oc2ccccc2)s1 ZINC000017117837 363024448 /nfs/dbraw/zinc/02/44/48/363024448.db2.gz URFRKRPMZAUSRK-UHFFFAOYSA-N 0 0 222.225 2.844 50 5 BFBARN O=[N+]([O-])c1ccc(NCc2cccs2)nc1 ZINC000020135402 363031738 /nfs/dbraw/zinc/03/17/38/363031738.db2.gz ZONUUGOXFGLKTK-UHFFFAOYSA-N 0 0 235.268 2.663 50 5 BFBARN CC(C)COc1c(F)cc([N+](=O)[O-])cc1F ZINC000261493895 187505794 /nfs/dbraw/zinc/50/57/94/187505794.db2.gz LNZYNCIATMYVDO-UHFFFAOYSA-N 0 0 231.198 2.908 50 5 BFBARN C/C(=C\c1c[nH]c2ccccc12)[N+](=O)[O-] ZINC000004539049 188101648 /nfs/dbraw/zinc/10/16/48/188101648.db2.gz BPAQTDYDNBMYAM-SOFGYWHQSA-N 0 0 202.213 2.805 50 5 biogenic BFBARN CC(=O)Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-] ZINC000004284690 188102279 /nfs/dbraw/zinc/10/22/79/188102279.db2.gz ZEGRPTYRAGSSBH-UHFFFAOYSA-N 0 0 249.053 2.860 50 5 BFBARN O=[N+]([O-])c1cc(Br)cc2[nH]ccc21 ZINC000014984600 188168416 /nfs/dbraw/zinc/16/84/16/188168416.db2.gz OJCSAZREHRCISJ-UHFFFAOYSA-N 0 0 241.044 2.839 50 5 BFBARN Cc1c(CS[C@H](C)CO)cccc1[N+](=O)[O-] ZINC000096430377 188189014 /nfs/dbraw/zinc/18/90/14/188189014.db2.gz JVPHBFOTVAPMGE-MRVPVSSYSA-N 0 0 241.312 2.517 50 5 BFBARN CC(=O)c1cc(Br)cc([N+](=O)[O-])c1 ZINC000005167535 188223765 /nfs/dbraw/zinc/22/37/65/188223765.db2.gz KMNMBNPBERMCLJ-UHFFFAOYSA-N 0 0 244.044 2.560 50 5 BFBARN Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1 ZINC000000267047 188453414 /nfs/dbraw/zinc/45/34/14/188453414.db2.gz SLTPHPQCJKBPDQ-UHFFFAOYSA-N 0 0 246.222 2.749 50 5 BFBARN O=[N+]([O-])c1ccc(-c2cccnc2)cc1 ZINC000001437367 353750226 /nfs/dbraw/zinc/75/02/26/353750226.db2.gz DKWZMBYPPLMXQO-UHFFFAOYSA-N 0 0 200.197 2.657 50 5 BFBARN CNc1cc(Br)cc(F)c1[N+](=O)[O-] ZINC000080441695 188494228 /nfs/dbraw/zinc/49/42/28/188494228.db2.gz KIXQETVBXAMCLX-UHFFFAOYSA-N 0 0 249.039 2.538 50 5 BFBARN O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c21 ZINC000001693402 357154419 /nfs/dbraw/zinc/15/44/19/357154419.db2.gz AVCSMMMOCOTIHF-UHFFFAOYSA-N 0 0 218.168 2.656 50 5 in-vitro BFBARN Cc1[nH]nc(Nc2ccc(C)cc2C)c1[N+](=O)[O-] ZINC000006382529 358004462 /nfs/dbraw/zinc/00/44/62/358004462.db2.gz GACIWOLKJMJYEQ-UHFFFAOYSA-N 0 0 246.270 2.987 50 5 BFBARN CCCC[N@H+](C)Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000016662662 360181485 /nfs/dbraw/zinc/18/14/85/360181485.db2.gz DAJQSOUYBMGOQV-UHFFFAOYSA-N 0 0 238.287 2.532 50 5 BFBARN CC(=O)c1ccc([N+](=O)[O-])c(Br)c1 ZINC000078447280 219831498 /nfs/dbraw/zinc/83/14/98/219831498.db2.gz KOIQPVZFSPQQDF-UHFFFAOYSA-N 0 0 244.044 2.560 50 5 BFBARN CCCCCOc1ccc([N+](=O)[O-])cc1N ZINC000002187154 363860096 /nfs/dbraw/zinc/86/00/96/363860096.db2.gz VADGLLRCVFKKLW-UHFFFAOYSA-N 0 0 224.260 2.746 50 5 BFBARN CC(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1F ZINC000002384141 370369516 /nfs/dbraw/zinc/36/95/16/370369516.db2.gz ISOZHNCXGVENLC-UHFFFAOYSA-N 0 0 241.218 2.689 50 5 BFBARN O=[N+]([O-])c1ccccc1NC1CCCC1 ZINC000019998978 371215718 /nfs/dbraw/zinc/21/57/18/371215718.db2.gz ZQLZSKZOTVXWNW-UHFFFAOYSA-N 0 0 206.245 2.949 50 5 BFBARN Nc1cc([N+](=O)[O-])ccc1Nc1ccccc1 ZINC000003886933 181691473 /nfs/dbraw/zinc/69/14/73/181691473.db2.gz PQMGRVXQAFKVMO-UHFFFAOYSA-N 0 0 229.239 2.921 50 5 BFBARN Nc1ccc(Sc2ncccc2[N+](=O)[O-])cc1 ZINC000005799269 181724726 /nfs/dbraw/zinc/72/47/26/181724726.db2.gz QJGIBVJTRZNORT-UHFFFAOYSA-N 0 0 247.279 2.723 50 5 BFBARN Nc1ccccc1-c1ccc([N+](=O)[O-])cc1 ZINC000001661396 181750419 /nfs/dbraw/zinc/75/04/19/181750419.db2.gz AMBSXARSPPODRO-UHFFFAOYSA-N 0 0 214.224 2.844 50 5 BFBARN Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1 ZINC000002573078 371596155 /nfs/dbraw/zinc/59/61/55/371596155.db2.gz PTXMBGKCLMMSEP-UHFFFAOYSA-N 0 0 247.279 2.723 50 5 BFBARN CN(C)c1ccc([N+](=O)[O-])cc1C(C)(C)C ZINC000004115612 372145918 /nfs/dbraw/zinc/14/59/18/372145918.db2.gz GZVLIRYVDJOPEQ-UHFFFAOYSA-N 0 0 222.288 2.958 50 5 BFBARN O=[N+]([O-])c1cc2c(Cl)ncnc2cc1Cl ZINC000038954247 372822365 /nfs/dbraw/zinc/82/23/65/372822365.db2.gz VHFFODQAQLNACY-UHFFFAOYSA-N 0 0 244.037 2.845 50 5 BFBARN CC(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000004582353 205458755 /nfs/dbraw/zinc/45/87/55/205458755.db2.gz LLGBQJPFOBDFTB-UHFFFAOYSA-N 0 0 249.053 2.860 50 5 BFBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccs1 ZINC000003897769 182362087 /nfs/dbraw/zinc/36/20/87/182362087.db2.gz FUSWAPGVSPAXMY-UHFFFAOYSA-N 0 0 248.263 2.909 50 5 BFBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)C1CC1 ZINC000004901909 182362787 /nfs/dbraw/zinc/36/27/87/182362787.db2.gz NOSIFMQBMHBVOS-UHFFFAOYSA-N 0 0 240.646 2.597 50 5 BFBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1cccs1 ZINC000000038818 182372344 /nfs/dbraw/zinc/37/23/44/182372344.db2.gz VFDHCXRHENGDQA-UHFFFAOYSA-N 0 0 248.263 2.909 50 5 BFBARN O=C(Nc1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000003851667 182380554 /nfs/dbraw/zinc/38/05/54/182380554.db2.gz ARMSTQBMUHJXHU-UHFFFAOYSA-N 0 0 242.234 2.847 50 5 BFBARN O=[N+]([O-])c1ccc2ccc([N+](=O)[O-])c3c2c1CC3 ZINC000002388894 182942752 /nfs/dbraw/zinc/94/27/52/182942752.db2.gz YGJBWUMCFHVIDR-UHFFFAOYSA-N 0 0 244.206 2.755 50 5 BFBARN O=[N+]([O-])c1ccc2c(ccn2C(F)F)c1 ZINC000128517547 182943155 /nfs/dbraw/zinc/94/31/55/182943155.db2.gz IQZYIGSIIILMET-UHFFFAOYSA-N 0 0 212.155 2.945 50 5 BFBARN O=[N+]([O-])c1cccc(OCC(F)(F)F)c1 ZINC000012395205 182946512 /nfs/dbraw/zinc/94/65/12/182946512.db2.gz REFBKPHTONTLIR-UHFFFAOYSA-N 0 0 221.134 2.536 50 5 BFBARN O=[N+]([O-])c1ccc(Nc2ccccc2F)nc1 ZINC000004739847 182937595 /nfs/dbraw/zinc/93/75/95/182937595.db2.gz JTPLWEDCOMLFRD-UHFFFAOYSA-N 0 0 233.202 2.873 50 5 BFBARN CCCOc1ccc(C(C)=O)cc1[N+](=O)[O-] ZINC000036225561 169317506 /nfs/dbraw/zinc/31/75/06/169317506.db2.gz QTEMPZVBRCDQBD-UHFFFAOYSA-N 0 0 223.228 2.586 50 5 BFBARN CCCNc1c2ccccc2oc(=O)c1[N+](=O)[O-] ZINC000003895928 169294073 /nfs/dbraw/zinc/29/40/73/169294073.db2.gz MIQDOFUCSXHPAX-UHFFFAOYSA-N 0 0 248.238 2.523 50 5 BFBARN CCCNc1cc(OCC)ccc1[N+](=O)[O-] ZINC000095496100 169294233 /nfs/dbraw/zinc/29/42/33/169294233.db2.gz RECKTXGBISIUPR-UHFFFAOYSA-N 0 0 224.260 2.815 50 5 BFBARN O=[N+]([O-])c1ccc(NC[C@H]2CCC=CO2)cc1 ZINC000050268565 383992184 /nfs/dbraw/zinc/99/21/84/383992184.db2.gz ZPGTVDFZHMXGNP-GFCCVEGCSA-N 0 0 234.255 2.699 50 5 BFBARN CC(C)CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000080702 383977809 /nfs/dbraw/zinc/97/78/09/383977809.db2.gz KMOODDWVCAWHMC-UHFFFAOYSA-N 0 0 237.255 2.798 50 5 BFBARN CSC(=C[N+](=O)[O-])Nc1ccccc1 ZINC000005211187 384106829 /nfs/dbraw/zinc/10/68/29/384106829.db2.gz FBHJXWOURBPAKR-CLFYSBASSA-N 0 0 210.258 2.537 50 5 BFBARN Cc1cnn(-c2c(Cl)cccc2[N+](=O)[O-])c1 ZINC000072334140 384207814 /nfs/dbraw/zinc/20/78/14/384207814.db2.gz VIFCIRLIFPAWOE-UHFFFAOYSA-N 0 0 237.646 2.742 50 5 BFBARN COC(=O)[C@@H](C)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000059649559 384279663 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/nfs/dbraw/zinc/75/70/85/187757085.db2.gz DFDFYFLMTLEXBP-UHFFFAOYSA-N 0 0 245.238 2.742 50 5 BFBARN Cc1cc(Br)ccc1[N+](=O)[O-] ZINC000002508338 353119846 /nfs/dbraw/zinc/11/98/46/353119846.db2.gz PAHAIHXVVJMZKU-UHFFFAOYSA-N 0 0 216.034 2.666 50 5 BFBARN CC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000000109033 188098788 /nfs/dbraw/zinc/09/87/88/188098788.db2.gz SUBBPOYWNZPKFM-UHFFFAOYSA-N 0 0 233.145 2.816 50 5 BFBARN O=[N+]([O-])c1ccc([C@@H](O)c2cccs2)cc1 ZINC000044676077 188123749 /nfs/dbraw/zinc/12/37/49/188123749.db2.gz ORFSPZRPZUTONK-LLVKDONJSA-N 0 0 235.264 2.738 50 5 BFBARN CC(C)(C)C(=O)COc1ccccc1[N+](=O)[O-] ZINC000001389022 353299093 /nfs/dbraw/zinc/29/90/93/353299093.db2.gz IYGWUAFDCYXSON-UHFFFAOYSA-N 0 0 237.255 2.589 50 5 BFBARN O=[N+]([O-])c1ccc(-c2ccccn2)cc1 ZINC000001437361 353750361 /nfs/dbraw/zinc/75/03/61/353750361.db2.gz FNLTWLXKZQWUJZ-UHFFFAOYSA-N 0 0 200.197 2.657 50 5 BFBARN O=c1c2cc([N+](=O)[O-])ccc2oc2c1CCCC2 ZINC000045027615 356371738 /nfs/dbraw/zinc/37/17/38/356371738.db2.gz XHSBRCFYGKCZJO-UHFFFAOYSA-N 0 0 245.234 2.580 50 5 BFBARN CSc1ccc(Cl)cc1[N+](=O)[O-] ZINC000039294669 358962529 /nfs/dbraw/zinc/96/25/29/358962529.db2.gz FVYWHGBTHWHFQV-UHFFFAOYSA-N 0 0 203.650 2.970 50 5 BFBARN Cc1ccsc1CNc1ccc([N+](=O)[O-])cn1 ZINC000026730660 358951258 /nfs/dbraw/zinc/95/12/58/358951258.db2.gz DTRUCATWOOOYRW-UHFFFAOYSA-N 0 0 249.295 2.972 50 5 BFBARN Cc1nc(-c2ccc([N+](=O)[O-])cc2)co1 ZINC000039320807 359531756 /nfs/dbraw/zinc/53/17/56/359531756.db2.gz ZAKPWXYZFABNMV-UHFFFAOYSA-N 0 0 204.185 2.558 50 5 BFBARN Cc1cc(C)nc(Nc2cccc([N+](=O)[O-])c2)n1 ZINC000001953153 359586310 /nfs/dbraw/zinc/58/63/10/359586310.db2.gz HBABVFSYDLBIGJ-UHFFFAOYSA-N 0 0 244.254 2.745 50 5 BFBARN O=[N+]([O-])c1cc(Cl)c2ncccc2c1 ZINC000011535643 370719956 /nfs/dbraw/zinc/71/99/56/370719956.db2.gz KOJHKILJCNOEEU-UHFFFAOYSA-N 0 0 208.604 2.796 50 5 BFBARN O=[N+]([O-])c1cc(F)c(C(F)(F)F)c(F)c1 ZINC000201161351 368397504 /nfs/dbraw/zinc/39/75/04/368397504.db2.gz DNMOSHKONPLIAK-UHFFFAOYSA-N 0 0 227.088 2.892 50 5 BFBARN O=[N+]([O-])c1cccnc1NCCc1cccs1 ZINC000018247498 371066624 /nfs/dbraw/zinc/06/66/24/371066624.db2.gz WFSQPHYYOVWNHT-UHFFFAOYSA-N 0 0 249.295 2.706 50 5 BFBARN NN=c1[nH]c2ccccc2c2ccccc21 ZINC000000265889 181521060 /nfs/dbraw/zinc/52/10/60/181521060.db2.gz VODJTROQLRJXHY-UHFFFAOYSA-N 0 0 209.252 2.674 50 5 BFBARN O=[N+]([O-])c1cccnc1NCc1ccc(F)cc1 ZINC000020135273 371234123 /nfs/dbraw/zinc/23/41/23/371234123.db2.gz STQSEWLCSLADTG-UHFFFAOYSA-N 0 0 247.229 2.741 50 5 BFBARN O=[N+]([O-])c1ccc(NCc2ccc(F)cc2)nc1 ZINC000020135392 371234804 /nfs/dbraw/zinc/23/48/04/371234804.db2.gz XLGLIEYRSORUSV-UHFFFAOYSA-N 0 0 247.229 2.741 50 5 BFBARN Nc1cc(C(F)(F)F)c(Cl)cc1[N+](=O)[O-] ZINC000004334569 181679477 /nfs/dbraw/zinc/67/94/77/181679477.db2.gz HLEWKRQSGSZHGO-UHFFFAOYSA-N 0 0 240.568 2.849 50 5 BFBARN Nc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-] ZINC000004277449 372191533 /nfs/dbraw/zinc/19/15/33/372191533.db2.gz AAMCWLIPRMIPBN-UHFFFAOYSA-N 0 0 240.568 2.849 50 5 BFBARN O=C(NC1CCCCC1)c1ccccc1[N+](=O)[O-] ZINC000000121138 182114447 /nfs/dbraw/zinc/11/44/47/182114447.db2.gz HVAPXQQNJGQXGW-UHFFFAOYSA-N 0 0 248.282 2.657 50 5 BFBARN O=Cc1coc2c3ccccc3ccc2c1=O ZINC000001393746 182875416 /nfs/dbraw/zinc/87/54/16/182875416.db2.gz LUDVGHLENACNLV-UHFFFAOYSA-N 0 0 224.215 2.759 50 5 BFBARN O=[N+]([O-])c1cc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC000004529519 182922250 /nfs/dbraw/zinc/92/22/50/182922250.db2.gz OBRJNJHIDOWUTJ-UHFFFAOYSA-N 0 0 236.998 2.810 50 5 BFBARN O=[N+]([O-])c1ccc(Cl)c(N2CCCC2)c1 ZINC000000036164 182932527 /nfs/dbraw/zinc/93/25/27/182932527.db2.gz RJXLUPFQQSKLLB-UHFFFAOYSA-N 0 0 226.663 2.848 50 5 BFBARN O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1Cl ZINC000033505886 182932670 /nfs/dbraw/zinc/93/26/70/182932670.db2.gz CPKWWONSNNHLAN-UHFFFAOYSA-N 0 0 236.998 2.810 50 5 BFBARN O=[N+]([O-])c1ccc(F)c(OC(F)(F)F)c1 ZINC000095215599 182932813 /nfs/dbraw/zinc/93/28/13/182932813.db2.gz MKFPPICVTBQONY-UHFFFAOYSA-N 0 0 225.097 2.633 50 5 BFBARN CCCCOc1ncc(Cl)cc1[N+](=O)[O-] ZINC000261493888 168920501 /nfs/dbraw/zinc/92/05/01/168920501.db2.gz LIUIDJOFUGOIEN-UHFFFAOYSA-N 0 0 230.651 2.822 50 5 BFBARN O=[N+]([O-])c1cccnc1N1CCc2ccccc21 ZINC000006608746 182952026 /nfs/dbraw/zinc/95/20/26/182952026.db2.gz QJCCWPRTLWKHAS-UHFFFAOYSA-N 0 0 241.250 2.684 50 5 BFBARN CCCOc1c(F)ccc([N+](=O)[O-])c1F ZINC000261494470 169313686 /nfs/dbraw/zinc/31/36/86/169313686.db2.gz YJCGNFPXGQXLJS-UHFFFAOYSA-N 0 0 217.171 2.662 50 5 BFBARN CCCSc1cc(N)cc([N+](=O)[O-])c1 ZINC000002944908 169341338 /nfs/dbraw/zinc/34/13/38/169341338.db2.gz WHOCGHKSHYHXDO-UHFFFAOYSA-N 0 0 212.274 2.679 50 5 BFBARN C/C=C/C=C\C(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000096639915 383846555 /nfs/dbraw/zinc/84/65/55/383846555.db2.gz GDUXOYNWJFYJJG-ICWBMWKASA-N 0 0 246.266 2.974 50 5 BFBARN C/C(=C\c1cn(C)c2ccccc12)[N+](=O)[O-] ZINC000004645041 383882893 /nfs/dbraw/zinc/88/28/93/383882893.db2.gz GRJZAZKUTCLORK-VQHVLOKHSA-N 0 0 216.240 2.816 50 5 BFBARN CN(Cc1cccs1)c1ncccc1[N+](=O)[O-] ZINC000023653103 383901906 /nfs/dbraw/zinc/90/19/06/383901906.db2.gz CHLWOZKSNUXUHH-UHFFFAOYSA-N 0 0 249.295 2.688 50 5 BFBARN CSC(=C[N+](=O)[O-])Nc1ccc(C)cc1 ZINC000003210027 384002925 /nfs/dbraw/zinc/00/29/25/384002925.db2.gz UVZZTECIUXUZEA-YFHOEESVSA-N 0 0 224.285 2.846 50 5 BFBARN O=[N+]([O-])c1cc2cc[nH]c2c(Br)c1 ZINC000002525502 383971629 /nfs/dbraw/zinc/97/16/29/383971629.db2.gz XXJOZTUJVYCOMP-UHFFFAOYSA-N 0 0 241.044 2.839 50 5 BFBARN O=Cc1ccc2nc3ccccc3nc2c1 ZINC000004088074 384038818 /nfs/dbraw/zinc/03/88/18/384038818.db2.gz PMZHOEAOCLBADK-UHFFFAOYSA-N 0 0 208.220 2.596 50 5 BFBARN O=[N+]([O-])c1ccc([C@H]2C[C@@]2(F)Cl)cc1 ZINC000004671681 384063036 /nfs/dbraw/zinc/06/30/36/384063036.db2.gz RBYIEBIWCJVVCR-BDAKNGLRSA-N 0 0 215.611 2.987 50 5 BFBARN O=Cc1occc1-c1ccccc1[N+](=O)[O-] ZINC000000334056 384065777 /nfs/dbraw/zinc/06/57/77/384065777.db2.gz NJPDVTACRDEOLN-UHFFFAOYSA-N 0 0 217.180 2.667 50 5 BFBARN O=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000000035742 384335898 /nfs/dbraw/zinc/33/58/98/384335898.db2.gz RTSOJVJDKNKNFU-UHFFFAOYSA-N 0 0 217.180 2.667 50 5 in-vitro BFBARN CNc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000004347695 384325337 /nfs/dbraw/zinc/32/53/37/384325337.db2.gz IPVGIICIFPBLLU-UHFFFAOYSA-N 0 0 220.150 2.655 50 5 BFBARN O=[N+]([O-])c1ccc(OCc2ccccc2)nc1F ZINC000261494030 384330905 /nfs/dbraw/zinc/33/09/05/384330905.db2.gz OETAXNUCFRSPOZ-UHFFFAOYSA-N 0 0 248.213 2.708 50 5 BFBARN CC[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000004589843 384450730 /nfs/dbraw/zinc/45/07/30/384450730.db2.gz BRTLNXCOEWAONG-MRVPVSSYSA-N 0 0 236.271 2.888 50 5 BFBARN Cc1ccc(C(=O)NC2CCCC2)cc1[N+](=O)[O-] ZINC000000102042 384582002 /nfs/dbraw/zinc/58/20/02/384582002.db2.gz JIPYZLJMJWGAAP-UHFFFAOYSA-N 0 0 248.282 2.576 50 5 BFBARN O=C1CC2(CCCC2)c2ccc([N+](=O)[O-])cc21 ZINC000071774288 384674023 /nfs/dbraw/zinc/67/40/23/384674023.db2.gz CMUVYVPOGXXHRX-UHFFFAOYSA-N 0 0 231.251 2.993 50 5 BFBARN O=[N+]([O-])c1cc(F)ccc1OCc1ccncc1 ZINC000072209406 384823234 /nfs/dbraw/zinc/82/32/34/384823234.db2.gz AYHUZWCLFUZUPM-UHFFFAOYSA-N 0 0 248.213 2.708 50 5 BFBARN Cc1ccc(Sc2c([N+](=O)[O-])ncn2C)cc1 ZINC000000480490 385012434 /nfs/dbraw/zinc/01/24/34/385012434.db2.gz XGLPUNTVRWMETB-UHFFFAOYSA-N 0 0 249.295 2.788 50 5 BFBARN O=[N+]([O-])c1cc(F)cc(Br)c1F ZINC000085224596 385058189 /nfs/dbraw/zinc/05/81/89/385058189.db2.gz ROLNDFKAQIUDIV-UHFFFAOYSA-N 0 0 237.987 2.636 50 5 BFBARN O=Cc1ccc([N+](=O)[O-])c2ccccc12 ZINC000060237538 385277718 /nfs/dbraw/zinc/27/77/18/385277718.db2.gz FQEPRUKGWGZQFA-UHFFFAOYSA-N 0 0 201.181 2.561 50 5 BFBARN O=[N+]([O-])c1cccc(OC(F)F)c1Cl ZINC000095215601 385681763 /nfs/dbraw/zinc/68/17/63/385681763.db2.gz FQCZSIPSMVYVJW-UHFFFAOYSA-N 0 0 223.562 2.850 50 5 BFBARN O=[N+]([O-])c1ccc2nc(-c3ccncc3)oc2c1 ZINC000073640098 386492337 /nfs/dbraw/zinc/49/23/37/386492337.db2.gz CHEHSQBXWBEYTH-UHFFFAOYSA-N 0 0 241.206 2.798 50 5 BFBARN COC(=O)c1cc2ccc([N+](=O)[O-])cc2s1 ZINC000035569490 387372441 /nfs/dbraw/zinc/37/24/41/387372441.db2.gz NTWQXMNKLCUVKU-UHFFFAOYSA-N 0 0 237.236 2.596 50 5 BFBARN CCCCNC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000002164773 388408201 /nfs/dbraw/zinc/40/82/01/388408201.db2.gz LQLMQZRSOZCTAV-UHFFFAOYSA-N 0 0 237.259 2.516 50 5 BFBARN O=[N+]([O-])c1cc(C(F)(F)F)c(F)cc1F ZINC000091252363 388607922 /nfs/dbraw/zinc/60/79/22/388607922.db2.gz CRJRIPYSOOEORJ-UHFFFAOYSA-N 0 0 227.088 2.892 50 5 BFBARN O=[N+]([O-])c1ccc(Br)c(F)c1F ZINC000021982380 398088572 /nfs/dbraw/zinc/08/85/72/398088572.db2.gz GXNBBNIEEJTQST-UHFFFAOYSA-N 0 0 237.987 2.636 50 5 BFBARN O=[N+]([O-])c1cc(CSc2ncc[nH]2)cs1 ZINC000096430211 409985150 /nfs/dbraw/zinc/98/51/50/409985150.db2.gz DMKURKXDGLZXHR-UHFFFAOYSA-N 0 0 241.297 2.672 50 5 BFBARN CC(C)(C)NC(=O)/C=C\c1cccc([N+](=O)[O-])c1 ZINC000033285292 166611753 /nfs/dbraw/zinc/61/17/53/166611753.db2.gz HPRSUGKFHXSQOD-FPLPWBNLSA-N 0 0 248.282 2.523 50 5 BFBARN CC(C)(C)OC(=O)c1ccc(F)cc1[N+](=O)[O-] ZINC000114170419 166676081 /nfs/dbraw/zinc/67/60/81/166676081.db2.gz JLGPJOUWLXCECT-UHFFFAOYSA-N 0 0 241.218 2.689 50 5 BFBARN CCN(CC)c1ccc([N+](=O)[O-])cc1F ZINC000095218049 169804646 /nfs/dbraw/zinc/80/46/46/169804646.db2.gz FPVHBAPCTSCZKR-UHFFFAOYSA-N 0 0 212.224 2.580 50 5 BFBARN CCN(CC)c1ccc([N+](=O)[O-])c2cccnc21 ZINC000003880713 169804746 /nfs/dbraw/zinc/80/47/46/169804746.db2.gz WDZOOWQENASWEG-UHFFFAOYSA-N 0 0 245.282 2.989 50 5 BFBARN CCC(=O)N[C@H](CC)c1cccc([N+](=O)[O-])c1 ZINC000096454693 168240265 /nfs/dbraw/zinc/24/02/65/168240265.db2.gz YAMZPKGHHARRJF-LLVKDONJSA-N 0 0 236.271 2.572 50 5 BFBARN O=[N+]([O-])c1ccc(-c2ccc(F)cc2)nc1 ZINC000003883965 411431615 /nfs/dbraw/zinc/43/16/15/411431615.db2.gz IXAGUEHBMXZMNQ-UHFFFAOYSA-N 0 0 218.187 2.796 50 5 BFBARN CCNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000004013023 170174351 /nfs/dbraw/zinc/17/43/51/170174351.db2.gz PVIUZYZWJNQCIR-UHFFFAOYSA-N 0 0 200.625 2.680 50 5 BFBARN CCOC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000000242831 170244217 /nfs/dbraw/zinc/24/42/17/170244217.db2.gz LTXOWMPFTGLIHE-UHFFFAOYSA-N 0 0 244.634 2.817 50 5 BFBARN CCOc1c(F)cc([N+](=O)[O-])c(C)c1F ZINC000261493702 170514788 /nfs/dbraw/zinc/51/47/88/170514788.db2.gz HMLAPXMLHVYSLT-UHFFFAOYSA-N 0 0 217.171 2.580 50 5 BFBARN CC[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1F ZINC000004524538 170682782 /nfs/dbraw/zinc/68/27/82/170682782.db2.gz AKTNGEYIAZOWHJ-SSDOTTSWSA-N 0 0 240.234 2.719 50 5 BFBARN COc1cc2c(cc1/C=C(\C)[N+](=O)[O-])O[C@H](C)C2 ZINC000004160038 175020888 /nfs/dbraw/zinc/02/08/88/175020888.db2.gz DBZWDPBKQWJZKV-VGANXODHSA-N 0 0 249.266 2.656 50 5 BFBARN COc1ccc(C(C)(C)C)cc1[N+](=O)[O-] ZINC000002164710 175067509 /nfs/dbraw/zinc/06/75/09/175067509.db2.gz VGKBXJBNEFDGJL-UHFFFAOYSA-N 0 0 209.245 2.901 50 5 BFBARN COc1ccc(C(F)(F)F)c([N+](=O)[O-])c1 ZINC000045329490 175069674 /nfs/dbraw/zinc/06/96/74/175069674.db2.gz KCOIUQMLFCNNAP-UHFFFAOYSA-N 0 0 221.134 2.622 50 5 BFBARN COc1ccc2nc3ccccc3nc2c1 ZINC000004782926 175230210 /nfs/dbraw/zinc/23/02/10/175230210.db2.gz YGSXHEXJOFMTHZ-UHFFFAOYSA-N 0 0 210.236 2.792 50 5 BFBARN COc1ccccc1Nc1ncccc1[N+](=O)[O-] ZINC000003880512 175339704 /nfs/dbraw/zinc/33/97/04/175339704.db2.gz RZVCNRNXBBARDJ-UHFFFAOYSA-N 0 0 245.238 2.742 50 5 BFBARN C[C@@H](SCc1cccc([N+](=O)[O-])c1)[C@H](C)O ZINC000096430286 177005383 /nfs/dbraw/zinc/00/53/83/177005383.db2.gz QLLUCUMCVWXISY-DTWKUNHWSA-N 0 0 241.312 2.597 50 5 BFBARN C[C@H]1CNc2cc([N+](=O)[O-])ccc2S1 ZINC000095644362 177286959 /nfs/dbraw/zinc/28/69/59/177286959.db2.gz LYAXFLLCXIPOEN-LURJTMIESA-N 0 0 210.258 2.501 50 5 BFBARN C[C@@H]1C[C@H](C)C[C@@](Br)([N+](=O)[O-])C1 ZINC000958528506 644804534 /nfs/dbraw/zinc/80/45/34/644804534.db2.gz PGESZJYBNYZQLK-JIGDXULJSA-N 0 0 236.109 2.810 50 5 BFBARN Cc1cnc(CNc2ccc([N+](=O)[O-])c(C)c2)o1 ZINC000092662902 488099824 /nfs/dbraw/zinc/09/98/24/488099824.db2.gz JYTWODSAQQRAAH-UHFFFAOYSA-N 0 0 247.254 2.812 50 5 BFBARN CC(=O)c1ccc2oc3ncccc3c(=O)c2c1 ZINC000003643678 583434011 /nfs/dbraw/zinc/43/40/11/583434011.db2.gz ZYGDCOJTJFQANG-UHFFFAOYSA-N 0 0 239.230 2.544 50 5 BFBARN Cc1cc(Cl)n(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000003163474 178071531 /nfs/dbraw/zinc/07/15/31/178071531.db2.gz YWHZVVJSMFUHIR-UHFFFAOYSA-N 0 0 237.646 2.742 50 5 BFBARN CC(C)COc1c(F)ccc([N+](=O)[O-])c1F ZINC000261494346 398208265 /nfs/dbraw/zinc/20/82/65/398208265.db2.gz VKULLUFNFFEWPK-UHFFFAOYSA-N 0 0 231.198 2.908 50 5 BFBARN Cc1cc(OCC(F)(F)F)ccc1[N+](=O)[O-] ZINC000012395194 178209287 /nfs/dbraw/zinc/20/92/87/178209287.db2.gz HNSXRQOWSFWKMW-UHFFFAOYSA-N 0 0 235.161 2.844 50 5 BFBARN Cc1ccc(Br)cc1[N+](=O)[O-] ZINC000000132910 178362239 /nfs/dbraw/zinc/36/22/39/178362239.db2.gz KZNXALJXBRSMFL-UHFFFAOYSA-N 0 0 216.034 2.666 50 5 BFBARN Nc1ccc2oc3ccccc3c(=O)c2c1 ZINC000004300851 342746481 /nfs/dbraw/zinc/74/64/81/342746481.db2.gz JIDPRRVEJMGZKE-UHFFFAOYSA-N 0 0 211.220 2.528 50 5 BFBARN O=[N+]([O-])c1cc(Cl)c(Cl)cc1[N+](=O)[O-] 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BFBARN O=[N+]([O-])c1cc(/C=C/c2ccncn2)cs1 ZINC000157341861 188516161 /nfs/dbraw/zinc/51/61/61/188516161.db2.gz OMRPQNWXXVOPNM-OWOJBTEDSA-N 0 0 233.252 2.617 50 5 BFBARN CCCCCOC(=O)[C@H](C)CC[C@@H](C)[N+](=O)[O-] ZINC000045068436 356372345 /nfs/dbraw/zinc/37/23/45/356372345.db2.gz NNDVZLCYXYHVRL-GHMZBOCLSA-N 0 0 245.319 2.801 50 5 BFBARN O=[N+]([O-])c1cc2ccccc2c([N+](=O)[O-])c1 ZINC000001620997 357025704 /nfs/dbraw/zinc/02/57/04/357025704.db2.gz ULALSFRIGPMWRS-UHFFFAOYSA-N 0 0 218.168 2.656 50 5 in-vitro BFBARN Cc1ccsc1CNc1ncccc1[N+](=O)[O-] ZINC000026730580 358951196 /nfs/dbraw/zinc/95/11/96/358951196.db2.gz XHAHCARNSDNFPI-UHFFFAOYSA-N 0 0 249.295 2.972 50 5 BFBARN Cc1nn(C)c(S[C@H](C)C(C)C)c1[N+](=O)[O-] ZINC000078588947 370578703 /nfs/dbraw/zinc/57/87/03/370578703.db2.gz KUULLOQCDDCTAJ-MRVPVSSYSA-N 0 0 243.332 2.773 50 5 BFBARN Cc1[nH]nc(Nc2ccc(C)c(C)c2)c1[N+](=O)[O-] ZINC000013152318 371016722 /nfs/dbraw/zinc/01/67/22/371016722.db2.gz KGOLWXKQFBCTLE-UHFFFAOYSA-N 0 0 246.270 2.987 50 5 BFBARN O=C(OCc1ccco1)c1cccc([N+](=O)[O-])c1 ZINC000002519820 371143750 /nfs/dbraw/zinc/14/37/50/371143750.db2.gz UDWYVFPNPWPCKN-UHFFFAOYSA-N 0 0 247.206 2.545 50 5 BFBARN O=[N+]([O-])c1ccc(C(F)(F)F)c(F)c1 ZINC000019615515 371176481 /nfs/dbraw/zinc/17/64/81/371176481.db2.gz XYKVQPNHGFUXBS-UHFFFAOYSA-N 0 0 209.098 2.753 50 5 BFBARN O=[N+]([O-])c1ccc2nc(-c3ccccc3)cn2c1 ZINC000020031110 371219843 /nfs/dbraw/zinc/21/98/43/371219843.db2.gz GSOANPPVNYZBCL-UHFFFAOYSA-N 0 0 239.234 2.910 50 5 BFBARN O=[N+]([O-])c1cccnc1NC1CCCCC1 ZINC000020135263 371233736 /nfs/dbraw/zinc/23/37/36/371233736.db2.gz BIUAMPCRIUHXSB-UHFFFAOYSA-N 0 0 221.260 2.734 50 5 BFBARN O=[N+]([O-])c1ccc(-c2nnc(C3CC3)o2)cc1 ZINC000021003775 371355425 /nfs/dbraw/zinc/35/54/25/371355425.db2.gz NLUAMFAZGDGVNR-UHFFFAOYSA-N 0 0 231.211 2.522 50 5 BFBARN O=[N+]([O-])c1cnc2ccccc2c1Cl ZINC000021299201 371391330 /nfs/dbraw/zinc/39/13/30/371391330.db2.gz ZRFUZDDJSQVQBY-UHFFFAOYSA-N 0 0 208.604 2.796 50 5 in-vitro BFBARN O=[N+]([O-])c1ccccc1NCc1cccnc1 ZINC000021509790 371435241 /nfs/dbraw/zinc/43/52/41/371435241.db2.gz UNXVCQNTZLLICF-UHFFFAOYSA-N 0 0 229.239 2.602 50 5 BFBARN O=[N+]([O-])c1cc(F)c(Br)c(F)c1 ZINC000002541526 371576105 /nfs/dbraw/zinc/57/61/05/371576105.db2.gz HSGXHVJMWNQYIL-UHFFFAOYSA-N 0 0 237.987 2.636 50 5 BFBARN O=[N+]([O-])c1ccc(N2CCCC2)cc1NC1CC1 ZINC000004035880 372122660 /nfs/dbraw/zinc/12/26/60/372122660.db2.gz KEDCFLQUPOQSMN-UHFFFAOYSA-N 0 0 247.298 2.769 50 5 BFBARN O=[N+]([O-])c1ccc2ccccc2c1[N+](=O)[O-] ZINC000004257819 372184348 /nfs/dbraw/zinc/18/43/48/372184348.db2.gz XNKFCDGEFCOQOM-UHFFFAOYSA-N 0 0 218.168 2.656 50 5 BFBARN COc1cc(C)c([N+](=O)[O-])cc1Cl ZINC000038856119 372791044 /nfs/dbraw/zinc/79/10/44/372791044.db2.gz ACCXFQTUPLPTRW-UHFFFAOYSA-N 0 0 201.609 2.565 50 5 BFBARN O=C(C[C@H]1C=CCC1)Nc1cccc([N+](=O)[O-])c1 ZINC000023324810 182024838 /nfs/dbraw/zinc/02/48/38/182024838.db2.gz HALMMSDAAYVROD-JTQLQIEISA-N 0 0 246.266 2.890 50 5 BFBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000003851668 182361896 /nfs/dbraw/zinc/36/18/96/182361896.db2.gz GMGQGZYFQSCZCW-UHFFFAOYSA-N 0 0 242.234 2.847 50 5 BFBARN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1CC=CCC1 ZINC000000284005 182372590 /nfs/dbraw/zinc/37/25/90/182372590.db2.gz ZFAIKPNQWLSOCM-JTQLQIEISA-N 0 0 246.266 2.890 50 5 BFBARN O=C(Nc1ccccc1[N+](=O)[O-])c1cccs1 ZINC000003897703 182379854 /nfs/dbraw/zinc/37/98/54/182379854.db2.gz ZLXFHJJWFDLTOT-UHFFFAOYSA-N 0 0 248.263 2.909 50 5 BFBARN O=[N+]([O-])c1cc(F)cc(C(F)(F)F)c1 ZINC000008699859 182923303 /nfs/dbraw/zinc/92/33/03/182923303.db2.gz RKLBCPTURHSIOJ-UHFFFAOYSA-N 0 0 209.098 2.753 50 5 BFBARN O=[N+]([O-])c1cc(Cn2cc(Cl)cn2)cs1 ZINC000077956641 182923490 /nfs/dbraw/zinc/92/34/90/182923490.db2.gz DUJMGVCVVQDWTE-UHFFFAOYSA-N 0 0 243.675 2.555 50 5 BFBARN O=[N+]([O-])c1cc(F)ccc1OC(F)(F)Cl ZINC000095215631 182924407 /nfs/dbraw/zinc/92/44/07/182924407.db2.gz DAWCIFQBUJFWFX-UHFFFAOYSA-N 0 0 241.552 2.902 50 5 BFBARN O=[N+]([O-])c1ccc(/C=C\c2cccnc2)nc1 ZINC000222090658 182927142 /nfs/dbraw/zinc/92/71/42/182927142.db2.gz XUEICLJUWXOUBS-ARJAWSKDSA-N 0 0 227.223 2.555 50 5 BFBARN O=[N+]([O-])c1ccc(F)c(OC(F)(F)Cl)c1 ZINC000095215584 182932410 /nfs/dbraw/zinc/93/24/10/182932410.db2.gz BCVYPTGPPHQVEZ-UHFFFAOYSA-N 0 0 241.552 2.902 50 5 BFBARN O=[N+]([O-])c1cccc(-c2cccnc2)c1 ZINC000016125034 182942809 /nfs/dbraw/zinc/94/28/09/182942809.db2.gz VNYZVWPHCFEYNE-UHFFFAOYSA-N 0 0 200.197 2.657 50 5 BFBARN O=[N+]([O-])c1cccc(OC(F)(F)F)c1F ZINC000085477136 182947278 /nfs/dbraw/zinc/94/72/78/182947278.db2.gz VUOGBZMYTZNXTC-UHFFFAOYSA-N 0 0 225.097 2.633 50 5 BFBARN CC(C)(C)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000004329279 166639682 /nfs/dbraw/zinc/63/96/82/166639682.db2.gz GHRUYAUJXUKPFU-UHFFFAOYSA-N 0 0 212.224 2.944 50 5 BFBARN O=Cc1c(Cl)ccc([N+](=O)[O-])c1Cl ZINC000000163527 383831091 /nfs/dbraw/zinc/83/10/91/383831091.db2.gz CQOQHGBSJIWOCA-UHFFFAOYSA-N 0 0 220.011 2.714 50 5 BFBARN O=N[C@]1(c2ccccc2)CCCC[C@H]1[N+](=O)[O-] ZINC000004797106 383960051 /nfs/dbraw/zinc/96/00/51/383960051.db2.gz SIZLMMPQQONKDM-NEPJUHHUSA-N 0 0 234.255 2.868 50 5 BFBARN O=N[C@]1(c2ccccc2)CCCC[C@@H]1[N+](=O)[O-] ZINC000004797101 383960720 /nfs/dbraw/zinc/96/07/20/383960720.db2.gz SIZLMMPQQONKDM-RYUDHWBXSA-N 0 0 234.255 2.868 50 5 BFBARN CC(=O)c1sc2cccc([N+](=O)[O-])c2c1N ZINC000000339072 384063900 /nfs/dbraw/zinc/06/39/00/384063900.db2.gz DLAOSUYBSRKDGD-UHFFFAOYSA-N 0 0 236.252 2.594 50 5 BFBARN CC(=O)Nc1ccc2c(cccc2[N+](=O)[O-])c1 ZINC000000345660 384079646 /nfs/dbraw/zinc/07/96/46/384079646.db2.gz IFWPKYVZNBTNET-UHFFFAOYSA-N 0 0 230.223 2.706 50 5 BFBARN CC(=O)Nc1cc([N+](=O)[O-])ccc1C(C)(C)C ZINC000000345891 384082019 /nfs/dbraw/zinc/08/20/19/384082019.db2.gz TVCXZVZAHNKCIK-UHFFFAOYSA-N 0 0 236.271 2.851 50 5 BFBARN CCc1ccc([N+](=O)[O-])cc1Br ZINC000091363985 384120866 /nfs/dbraw/zinc/12/08/66/384120866.db2.gz VLKVKCJZMXUFSL-UHFFFAOYSA-N 0 0 230.061 2.920 50 5 BFBARN CCC(=O)Nc1ccc([N+](=O)[O-])c(C)c1C ZINC000004891453 384192004 /nfs/dbraw/zinc/19/20/04/384192004.db2.gz ROABNIZOMDBRFT-UHFFFAOYSA-N 0 0 222.244 2.560 50 5 BFBARN Cc1cnc(OC2CCCC2)c([N+](=O)[O-])c1 ZINC000261493636 384329536 /nfs/dbraw/zinc/32/95/36/384329536.db2.gz GGMPGCBIOOQEAY-UHFFFAOYSA-N 0 0 222.244 2.620 50 5 BFBARN CCOc1ccc([N+](=O)[O-])c(F)c1Cl ZINC000261494092 384332462 /nfs/dbraw/zinc/33/24/62/384332462.db2.gz PQSBOHLYBXZSHO-UHFFFAOYSA-N 0 0 219.599 2.786 50 5 BFBARN O=[N+]([O-])c1c2ncsc2ccc1Cl ZINC000032627289 384333803 /nfs/dbraw/zinc/33/38/03/384333803.db2.gz JCWDUKKVPUULOU-UHFFFAOYSA-N 0 0 214.633 2.858 50 5 BFBARN O=Cc1c(Cl)c(Cl)ccc1[N+](=O)[O-] ZINC000016384180 384457296 /nfs/dbraw/zinc/45/72/96/384457296.db2.gz WIYQPLPGNFOLGH-UHFFFAOYSA-N 0 0 220.011 2.714 50 5 BFBARN O=[N+]([O-])c1ccc(Cl)c(OC(F)F)c1 ZINC000084199250 384460236 /nfs/dbraw/zinc/46/02/36/384460236.db2.gz KNCUHUWZNNXBGA-UHFFFAOYSA-N 0 0 223.562 2.850 50 5 BFBARN O=[N+]([O-])c1ccccc1Oc1ccncc1 ZINC000071767228 384674142 /nfs/dbraw/zinc/67/41/42/384674142.db2.gz DSCXYBWWBUWANL-UHFFFAOYSA-N 0 0 216.196 2.782 50 5 BFBARN O=[N+]([O-])c1cc(F)cc(Oc2cccnc2)c1 ZINC000071863974 384742109 /nfs/dbraw/zinc/74/21/09/384742109.db2.gz DBJJZYUJIVEGND-UHFFFAOYSA-N 0 0 234.186 2.921 50 5 BFBARN O=[N+]([O-])c1c(Cl)sc(Cl)c1[N+](=O)[O-] ZINC000005224498 384760698 /nfs/dbraw/zinc/76/06/98/384760698.db2.gz UNRSLHGBQKYYSF-UHFFFAOYSA-N 0 0 243.027 2.871 50 5 BFBARN COc1c(C)cc(Br)cc1[N+](=O)[O-] ZINC000085477248 384948763 /nfs/dbraw/zinc/94/87/63/384948763.db2.gz ICHDLQVHXMFPAM-UHFFFAOYSA-N 0 0 246.060 2.674 50 5 BFBARN O=[N+]([O-])c1cc(C(F)F)cc(F)c1F ZINC000263625411 385009364 /nfs/dbraw/zinc/00/93/64/385009364.db2.gz ZRJRRDWUSOAYAP-UHFFFAOYSA-N 0 0 209.098 2.811 50 5 BFBARN CCc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)o1 ZINC000072314784 385186173 /nfs/dbraw/zinc/18/61/73/385186173.db2.gz WFCNROCXLJMRGP-UHFFFAOYSA-N 0 0 245.234 2.981 50 5 BFBARN CC[C@H](Cc1c[nH]c2ccccc12)[N+](=O)[O-] ZINC000000532935 385464727 /nfs/dbraw/zinc/46/47/27/385464727.db2.gz CDNXXVYBJAMWAK-SNVBAGLBSA-N 0 0 218.256 2.766 50 5 BFBARN Cc1ccc([N+](=O)[O-])c(NCC(C)C)c1 ZINC000087150660 386690642 /nfs/dbraw/zinc/69/06/42/386690642.db2.gz DDZSFHKQKIAFII-UHFFFAOYSA-N 0 0 208.261 2.971 50 5 BFBARN CCCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000002765391 388350348 /nfs/dbraw/zinc/35/03/48/388350348.db2.gz ZJLMTMVURWJAMM-RMKNXTFCSA-N 0 0 248.282 2.524 50 5 BFBARN O=[N+]([O-])c1cccnc1Oc1cccc(F)c1 ZINC000057681817 388365709 /nfs/dbraw/zinc/36/57/09/388365709.db2.gz XBXAWLOLNKREED-UHFFFAOYSA-N 0 0 234.186 2.921 50 5 BFBARN Nc1nnc2c3ccccc3c3ccccc3c2n1 ZINC000003217868 388369729 /nfs/dbraw/zinc/36/97/29/388369729.db2.gz RRBPZBNIQKRFIZ-UHFFFAOYSA-N 0 0 246.273 2.913 50 5 BFBARN O=Cc1ccc2ccc3cccnc3c2n1 ZINC000004137196 388392352 /nfs/dbraw/zinc/39/23/52/388392352.db2.gz SURLLZFZRLZTBI-UHFFFAOYSA-N 0 0 208.220 2.596 50 5 BFBARN CCc1ccc(Oc2c([N+](=O)[O-])ncn2C)cc1 ZINC000008317663 388403480 /nfs/dbraw/zinc/40/34/80/388403480.db2.gz AGNUUVYBTXONPE-UHFFFAOYSA-N 0 0 247.254 2.683 50 5 BFBARN CC(C)(C)OC(=O)c1ccc(F)c([N+](=O)[O-])c1 ZINC000091302029 388613386 /nfs/dbraw/zinc/61/33/86/388613386.db2.gz QWDYAIDDFCNTKJ-UHFFFAOYSA-N 0 0 241.218 2.689 50 5 BFBARN Cc1ccc(NCC(C)C)c([N+](=O)[O-])c1 ZINC000037401028 388750110 /nfs/dbraw/zinc/75/01/10/388750110.db2.gz KEOPOSKPIZJILG-UHFFFAOYSA-N 0 0 208.261 2.971 50 5 BFBARN O=[N+]([O-])c1ccccc1N1CCC=C(F)C1 ZINC000095997063 388800927 /nfs/dbraw/zinc/80/09/27/388800927.db2.gz JHJVJFOJCOYKMX-UHFFFAOYSA-N 0 0 222.219 2.658 50 5 BFBARN O=[N+]([O-])c1ccc(OC(F)(F)Cl)c(F)c1 ZINC000095215772 388761965 /nfs/dbraw/zinc/76/19/65/388761965.db2.gz UENXWZVEKODCJR-UHFFFAOYSA-N 0 0 241.552 2.902 50 5 BFBARN CC(=O)Nc1cc2ccccc2c([N+](=O)[O-])c1 ZINC000096316042 388816387 /nfs/dbraw/zinc/81/63/87/388816387.db2.gz YUEABKOBZGRXMB-UHFFFAOYSA-N 0 0 230.223 2.706 50 5 BFBARN O=[N+]([O-])c1ccc(F)cc1N1CCCCC1 ZINC000067802459 132390424 /nfs/dbraw/zinc/39/04/24/132390424.db2.gz BWMFLDMFJWXGOC-UHFFFAOYSA-N 0 0 224.235 2.724 50 5 BFBARN Cc1cc(S[C@@H]2CCOC2)ccc1[N+](=O)[O-] ZINC000335389271 136090272 /nfs/dbraw/zinc/09/02/72/136090272.db2.gz DTZFQKOCIUPDGO-SNVBAGLBSA-N 0 0 239.296 2.784 50 5 BFBARN CC(=O)c1ccc(NC(C)C)c([N+](=O)[O-])c1 ZINC000009378978 166465488 /nfs/dbraw/zinc/46/54/88/166465488.db2.gz KANORLCVEACARW-UHFFFAOYSA-N 0 0 222.244 2.618 50 5 BFBARN O=[N+]([O-])c1ncccc1OCc1ccccc1 ZINC000058800990 411181426 /nfs/dbraw/zinc/18/14/26/411181426.db2.gz DYEWWMLKQRTCII-UHFFFAOYSA-N 0 0 230.223 2.569 50 5 BFBARN O=Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-] ZINC000003844824 411185911 /nfs/dbraw/zinc/18/59/11/411185911.db2.gz UDZBIAFPVQJADQ-UHFFFAOYSA-N 0 0 220.011 2.714 50 5 BFBARN CCNc1cc(N2CCCC2)ccc1[N+](=O)[O-] ZINC000004688056 170172932 /nfs/dbraw/zinc/17/29/32/170172932.db2.gz PSHCYXUUYNZLLE-UHFFFAOYSA-N 0 0 235.287 2.627 50 5 BFBARN CCNc1ccc([N+](=O)[O-])c2cccnc12 ZINC000004713392 170174196 /nfs/dbraw/zinc/17/41/96/170174196.db2.gz NFQOMPCAGXOWEL-UHFFFAOYSA-N 0 0 217.228 2.575 50 5 BFBARN CCNc1ccc([N+](=O)[O-])cc1Cl ZINC000005312180 170174705 /nfs/dbraw/zinc/17/47/05/170174705.db2.gz CHKWVEBKKBNEIX-UHFFFAOYSA-N 0 0 200.625 2.680 50 5 BFBARN COc1cc(C)cc([N+](=O)[O-])c1Br ZINC000072338574 174966053 /nfs/dbraw/zinc/96/60/53/174966053.db2.gz NWEUWEZZJALKPB-UHFFFAOYSA-N 0 0 246.060 2.674 50 5 BFBARN COc1cc2c(cc1[N+](=O)[O-])C(=O)CCCC2 ZINC000005369151 175026274 /nfs/dbraw/zinc/02/62/74/175026274.db2.gz OQEMREQQWHVDSF-UHFFFAOYSA-N 0 0 235.239 2.513 50 5 BFBARN COc1ccnc2c1ccc1c(OC)ccnc12 ZINC000038915786 175368986 /nfs/dbraw/zinc/36/89/86/175368986.db2.gz ZPGVCQYKXIQWTP-UHFFFAOYSA-N 0 0 240.262 2.800 50 5 BFBARN Cc1c(NC(=O)C2CCC2)cccc1[N+](=O)[O-] ZINC000008267648 177616935 /nfs/dbraw/zinc/61/69/35/177616935.db2.gz OQFLARAQFQJDTD-UHFFFAOYSA-N 0 0 234.255 2.642 50 5 BFBARN C[C@@H]1C[C@@H](C)CC(Br)([N+](=O)[O-])C1 ZINC000958528507 644805093 /nfs/dbraw/zinc/80/50/93/644805093.db2.gz PGESZJYBNYZQLK-RNFRBKRXSA-N 0 0 236.109 2.810 50 5 BFBARN Cc1cc(Cl)c([N+](=O)[O-])c(Cl)n1 ZINC000002559133 178060957 /nfs/dbraw/zinc/06/09/57/178060957.db2.gz MTGIKTMXZFIZLS-UHFFFAOYSA-N 0 0 207.016 2.605 50 5 BFBARN Cc1cc(NC(=O)C(C)(C)F)ccc1[N+](=O)[O-] ZINC000182425180 178124314 /nfs/dbraw/zinc/12/43/14/178124314.db2.gz NCIMCAFDFKFFJW-UHFFFAOYSA-N 0 0 240.234 2.590 50 5 BFBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CC(C)C ZINC000004420498 178270940 /nfs/dbraw/zinc/27/09/40/178270940.db2.gz ITXZNXVONIWDSH-UHFFFAOYSA-N 0 0 236.271 2.888 50 5 BFBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccco1 ZINC000004700210 178273300 /nfs/dbraw/zinc/27/33/00/178273300.db2.gz KTPQOUKFQUCYCP-UHFFFAOYSA-N 0 0 246.222 2.749 50 5 BFBARN Cc1ccc(-c2ccc(CO)o2)c([N+](=O)[O-])c1 ZINC000004290834 178324000 /nfs/dbraw/zinc/32/40/00/178324000.db2.gz PQTZQCARCIDTFI-UHFFFAOYSA-N 0 0 233.223 2.656 50 5 BFBARN Cc1c(F)cc(Br)cc1[N+](=O)[O-] ZINC000002243126 398269848 /nfs/dbraw/zinc/26/98/48/398269848.db2.gz QZUIGBPWEFMEEV-UHFFFAOYSA-N 0 0 234.024 2.805 50 5 BFBARN CCOc1ccc(/C=C/[N+](=O)[O-])cc1OCC ZINC000000140329 342676652 /nfs/dbraw/zinc/67/66/52/342676652.db2.gz QDNWHYOIWPSPEH-BQYQJAHWSA-N 0 0 237.255 2.731 50 5 biogenic BFBARN CCOc1ccc2nc3ccc(=O)cc-3oc2c1 ZINC000003872522 342738551 /nfs/dbraw/zinc/73/85/51/342738551.db2.gz CRCWUBLTFGOMDD-UHFFFAOYSA-N 0 0 241.246 2.692 50 5 in-vitro BFBARN CCCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000000492000 346863326 /nfs/dbraw/zinc/86/33/26/346863326.db2.gz DUBMBIYGBOKVQM-UHFFFAOYSA-N 0 0 222.244 2.642 50 5 BFBARN CC(=N)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004066887 398328035 /nfs/dbraw/zinc/32/80/35/398328035.db2.gz XCDUBMCJYHILAH-UHFFFAOYSA-N 0 0 241.228 2.592 50 5 BFBARN O=C1CCCCc2c1cccc2[N+](=O)[O-] ZINC000034566127 346934057 /nfs/dbraw/zinc/93/40/57/346934057.db2.gz DEZYIODQPTXKAX-UHFFFAOYSA-N 0 0 205.213 2.504 50 5 BFBARN CCCCOc1c(F)c([N+](=O)[O-])ccc1OC ZINC000261494306 343500955 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/nfs/dbraw/zinc/68/14/66/385681466.db2.gz LWZBOWLZEUNEKU-UHFFFAOYSA-N 0 0 241.552 2.902 50 5 BFBARN CCOc1cnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000001404504 386252981 /nfs/dbraw/zinc/25/29/81/386252981.db2.gz WKXHQWRSQSMYSH-UHFFFAOYSA-N 0 0 234.211 2.649 50 5 BFBARN Cc1cccc([N+](=O)[O-])c1Br ZINC000001646568 387232144 /nfs/dbraw/zinc/23/21/44/387232144.db2.gz GCAAVRIWNMTOKB-UHFFFAOYSA-N 0 0 216.034 2.666 50 5 BFBARN CC1(C)COC(c2cccc([N+](=O)[O-])c2)OC1 ZINC000001679850 387333185 /nfs/dbraw/zinc/33/31/85/387333185.db2.gz FSETUSRKOSOTEQ-UHFFFAOYSA-N 0 0 237.255 2.666 50 5 BFBARN O=[N+]([O-])c1ccc(CNc2ccncc2F)cc1 ZINC000192149768 387352162 /nfs/dbraw/zinc/35/21/62/387352162.db2.gz FISHBXZSTMSJKX-UHFFFAOYSA-N 0 0 247.229 2.741 50 5 BFBARN O=[N+]([O-])c1cc(F)ccc1N1CCC(F)(F)C1 ZINC000169725309 387974108 /nfs/dbraw/zinc/97/41/08/387974108.db2.gz XHCXIRNWBATDPA-UHFFFAOYSA-N 0 0 246.188 2.579 50 5 BFBARN O=[N+]([O-])c1ccc(Oc2cccnc2)c(F)c1 ZINC000058789637 388388168 /nfs/dbraw/zinc/38/81/68/388388168.db2.gz COJOFPWHUBVJKK-UHFFFAOYSA-N 0 0 234.186 2.921 50 5 BFBARN O=[N+]([O-])c1cc(F)ccc1/C=C/N1CCCC1 ZINC000059299534 388393343 /nfs/dbraw/zinc/39/33/43/388393343.db2.gz RXOWSHZUOGYDAH-VMPITWQZSA-N 0 0 236.246 2.800 50 5 BFBARN CC(=O)Nc1ccc([N+](=O)[O-])cc1C(C)(C)C ZINC000019873058 388748976 /nfs/dbraw/zinc/74/89/76/388748976.db2.gz QEVJUFJHKCKVRE-UHFFFAOYSA-N 0 0 236.271 2.851 50 5 BFBARN Cc1cncc(NCc2cccc([N+](=O)[O-])c2)c1 ZINC000095430909 388771792 /nfs/dbraw/zinc/77/17/92/388771792.db2.gz RMIHVMSANPFBAQ-UHFFFAOYSA-N 0 0 243.266 2.910 50 5 BFBARN Cc1cc(Br)cc(F)c1[N+](=O)[O-] ZINC000095627775 388780222 /nfs/dbraw/zinc/78/02/22/388780222.db2.gz DKBQOOXGPIRVPC-UHFFFAOYSA-N 0 0 234.024 2.805 50 5 BFBARN CN(C)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1 ZINC000096316050 388816602 /nfs/dbraw/zinc/81/66/02/388816602.db2.gz GOMANHCYDFXGTD-UHFFFAOYSA-N 0 0 222.288 2.958 50 5 BFBARN O=[N+]([O-])c1ccc(N2CCCCC2)cc1 ZINC000003877772 132315699 /nfs/dbraw/zinc/31/56/99/132315699.db2.gz SGPLAXFUDTWHRS-UHFFFAOYSA-N 0 0 206.245 2.585 50 5 BFBARN CC(C)(C)C(=O)Oc1cccc([N+](=O)[O-])c1 ZINC000142342757 166537211 /nfs/dbraw/zinc/53/72/11/166537211.db2.gz SDFQKEYHIXNETB-UHFFFAOYSA-N 0 0 223.228 2.546 50 5 BFBARN CC(C)(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004845487 166551101 /nfs/dbraw/zinc/55/11/01/166551101.db2.gz WRHVCKUCNADMOB-UHFFFAOYSA-N 0 0 236.271 2.970 50 5 BFBARN CC(C)CC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000004016359 166773961 /nfs/dbraw/zinc/77/39/61/166773961.db2.gz QNHUZFLDLNBJGY-UHFFFAOYSA-N 0 0 222.244 2.579 50 5 BFBARN O=c1c2ccccc2c2nc3ccccc3[nH]cc1-2 ZINC000101416135 410771511 /nfs/dbraw/zinc/77/15/11/410771511.db2.gz XTAPMRJNJXIHNF-UHFFFAOYSA-N 0 0 246.269 2.801 50 5 BFBARN CC(C)=CC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000004056712 411188745 /nfs/dbraw/zinc/18/87/45/411188745.db2.gz VJJPGPZNGUBDDH-UHFFFAOYSA-N 0 0 234.255 2.808 50 5 BFBARN CCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000485161 168244064 /nfs/dbraw/zinc/24/40/64/168244064.db2.gz YCRDVUMBHFXJPH-UHFFFAOYSA-N 0 0 228.635 2.597 50 5 BFBARN CCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000004179473 168244133 /nfs/dbraw/zinc/24/41/33/168244133.db2.gz QBZIBYDDYQPNJR-UHFFFAOYSA-N 0 0 228.635 2.597 50 5 BFBARN CCNc1c([N+](=O)[O-])c(C)nn1-c1ccccc1 ZINC000004301183 170171171 /nfs/dbraw/zinc/17/11/71/170171171.db2.gz UGWHJJOJNYOPOV-UHFFFAOYSA-N 0 0 246.270 2.521 50 5 BFBARN CCOC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000004794702 170244133 /nfs/dbraw/zinc/24/41/33/170244133.db2.gz QAJJSYFAQSJGDP-UHFFFAOYSA-N 0 0 244.634 2.817 50 5 BFBARN CC[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1F ZINC000004524539 171254672 /nfs/dbraw/zinc/25/46/72/171254672.db2.gz AKTNGEYIAZOWHJ-ZETCQYMHSA-N 0 0 240.234 2.719 50 5 BFBARN CC[C@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000000455650 171255225 /nfs/dbraw/zinc/25/52/25/171255225.db2.gz KSFDCGOQDLHZHX-ZETCQYMHSA-N 0 0 240.234 2.719 50 5 BFBARN CCc1c2[nH]cc(C)c2ccc1[N+](=O)[O-] ZINC000000344378 171745246 /nfs/dbraw/zinc/74/52/46/171745246.db2.gz FYQBXJBRLOXAOX-UHFFFAOYSA-N 0 0 204.229 2.947 50 5 BFBARN CCn1cc(/C=C/[N+](=O)[O-])c2ccccc21 ZINC000000794899 172149932 /nfs/dbraw/zinc/14/99/32/172149932.db2.gz SAXPNASNQGXAJV-BQYQJAHWSA-N 0 0 216.240 2.909 50 5 BFBARN COc1ccc2c3ccc(O)cc3oc(=O)c2c1 ZINC000004029338 175217841 /nfs/dbraw/zinc/21/78/41/175217841.db2.gz IGJLBTGXYKPECW-UHFFFAOYSA-N 0 0 242.230 2.660 50 5 biogenic BFBARN COc1ccc2c3ccccc3oc(=O)c2c1 ZINC000000382925 175218070 /nfs/dbraw/zinc/21/80/70/175218070.db2.gz KSLRTABCTJMGOS-UHFFFAOYSA-N 0 0 226.231 2.955 50 5 BFBARN COc1cccc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000074938274 175235243 /nfs/dbraw/zinc/23/52/43/175235243.db2.gz ZWRIZAWLCBNRDU-UHFFFAOYSA-N 0 0 230.223 2.665 50 5 BFBARN CSc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000000161309 175590102 /nfs/dbraw/zinc/59/01/02/175590102.db2.gz UGURRSVQWLYDOY-UHFFFAOYSA-N 0 0 226.282 2.926 50 5 BFBARN Cc1cc(OC(F)F)ccc1[N+](=O)[O-] ZINC000039105204 178208636 /nfs/dbraw/zinc/20/86/36/178208636.db2.gz ZMQMGYRUUZPIOD-UHFFFAOYSA-N 0 0 203.144 2.505 50 5 BFBARN Cc1cc([N+](=O)[O-])c(Cl)nc1Cl ZINC000039193792 178270518 /nfs/dbraw/zinc/27/05/18/178270518.db2.gz XLKDPPLSOTVMFR-UHFFFAOYSA-N 0 0 207.016 2.605 50 5 BFBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)N1CCCC1 ZINC000016973661 178273219 /nfs/dbraw/zinc/27/32/19/178273219.db2.gz JGABGVPWMMIACH-UHFFFAOYSA-N 0 0 249.270 2.531 50 5 BFBARN O=[N+]([O-])c1ccc(-c2ncc3ccccn32)cc1 ZINC000000145307 342677011 /nfs/dbraw/zinc/67/70/11/342677011.db2.gz BYQQHGNPRCWMHR-UHFFFAOYSA-N 0 0 239.234 2.910 50 5 BFBARN Cn1c(=O)ccc2ccc3ccc(Cl)nc3c21 ZINC000004557333 342749140 /nfs/dbraw/zinc/74/91/40/342749140.db2.gz YXXDYYVBJXXVFC-UHFFFAOYSA-N 0 0 244.681 2.740 50 5 BFBARN Cc1c(C)c(C)c([N+](=O)[O-])c([N+](=O)[O-])c1C ZINC000004530155 342879192 /nfs/dbraw/zinc/87/91/92/342879192.db2.gz OVFWWDRGWIAOIT-UHFFFAOYSA-N 0 0 224.216 2.737 50 5 BFBARN O=C(c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000004672161 343942440 /nfs/dbraw/zinc/94/24/40/343942440.db2.gz UJHSIDUUJPTLDY-UHFFFAOYSA-N 0 0 227.219 2.826 50 5 BFBARN O=[N+]([O-])c1ccn(C23CC4CC(CC(C4)C2)C3)n1 ZINC000004651906 343934602 /nfs/dbraw/zinc/93/46/02/343934602.db2.gz PSGTVWNXBXVRGO-UHFFFAOYSA-N 0 0 247.298 2.717 50 5 BFBARN O=[N+]([O-])c1ccc2cn(-c3ccccc3)nc2c1 ZINC000000089473 344326984 /nfs/dbraw/zinc/32/69/84/344326984.db2.gz OEPXXZAIQFTFHD-UHFFFAOYSA-N 0 0 239.234 2.934 50 5 BFBARN C[C@H](Nc1ncccc1[N+](=O)[O-])c1ccccn1 ZINC000023642350 344622042 /nfs/dbraw/zinc/62/20/42/344622042.db2.gz ZCFHDUZZKAHEHD-VIFPVBQESA-N 0 0 244.254 2.558 50 5 BFBARN COC(=O)c1sc2ccccc2c1[N+](=O)[O-] ZINC000000338737 344701848 /nfs/dbraw/zinc/70/18/48/344701848.db2.gz SUBAQJBSTGAVHA-UHFFFAOYSA-N 0 0 237.236 2.596 50 5 BFBARN O=C1CCCC[C@H]1[C@H](C[N+](=O)[O-])c1ccccc1 ZINC000000339702 344708765 /nfs/dbraw/zinc/70/87/65/344708765.db2.gz STOOUUNOLPMRGC-QWHCGFSZSA-N 0 0 247.294 2.806 50 5 BFBARN O=[N+]([O-])c1ccc2nn(-c3ccccc3)cc2c1 ZINC000005024305 344905946 /nfs/dbraw/zinc/90/59/46/344905946.db2.gz YOEXSNSVJTVIRI-UHFFFAOYSA-N 0 0 239.234 2.934 50 5 BFBARN Cc1ccc(NC(=O)C(C)(C)C)cc1[N+](=O)[O-] ZINC000000442592 345758805 /nfs/dbraw/zinc/75/88/05/345758805.db2.gz BJKSBYVVMDTUPH-UHFFFAOYSA-N 0 0 236.271 2.888 50 5 BFBARN Cn1c2ccccc2c(=O)c2ccccc21 ZINC000008579417 345938279 /nfs/dbraw/zinc/93/82/79/345938279.db2.gz XUVKSPPGPPFPQN-UHFFFAOYSA-N 0 0 209.248 2.692 50 5 endogenous,in-man BFBARN CCSCCOc1c(F)cccc1[N+](=O)[O-] ZINC000185017149 345944470 /nfs/dbraw/zinc/94/44/70/345944470.db2.gz CWWOKKFHUHTKSJ-UHFFFAOYSA-N 0 0 245.275 2.866 50 5 BFBARN O=[N+]([O-])c1cc2snc(Cl)c2c(F)c1 ZINC000001024432 346172719 /nfs/dbraw/zinc/17/27/19/346172719.db2.gz RHXZNUDYUHRRNM-UHFFFAOYSA-N 0 0 232.623 2.997 50 5 BFBARN COc1ccc([N+](=O)[O-])c(Cl)c1Cl ZINC000034124589 346201046 /nfs/dbraw/zinc/20/10/46/346201046.db2.gz JXWUMFLJRZJKAZ-UHFFFAOYSA-N 0 0 222.027 2.910 50 5 BFBARN O=[N+]([O-])c1ccc(OC(F)(F)F)cc1F ZINC000034303432 346244942 /nfs/dbraw/zinc/24/49/42/346244942.db2.gz QQRLTSAICSXWBE-UHFFFAOYSA-N 0 0 225.097 2.633 50 5 BFBARN Cc1occc1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000000475533 346273132 /nfs/dbraw/zinc/27/31/32/346273132.db2.gz CZIBRHCMICUQQX-UHFFFAOYSA-N 0 0 246.222 2.749 50 5 BFBARN CCOc1ccc(/C=C(\C)[N+](=O)[O-])cc1OC ZINC000000098137 346403858 /nfs/dbraw/zinc/40/38/58/346403858.db2.gz GGJAAVDMUPIJAR-VQHVLOKHSA-N 0 0 237.255 2.731 50 5 BFBARN O=[N+]([O-])c1ccccc1-c1ccncc1F ZINC000725242690 537986674 /nfs/dbraw/zinc/98/66/74/537986674.db2.gz VRTCZWMWEOKXSX-UHFFFAOYSA-N 0 0 218.187 2.796 50 5 BFBARN Cc1cccc2c(=O)c3c(O)cc(O)cc3oc12 ZINC000008510804 179207848 /nfs/dbraw/zinc/20/78/48/179207848.db2.gz KRVDRUAUZUPZQV-UHFFFAOYSA-N 0 0 242.230 2.666 50 5 biogenic BFBARN CCCCOc1cc([N+](=O)[O-])ccc1OC ZINC000058612326 348720306 /nfs/dbraw/zinc/72/03/06/348720306.db2.gz ZQSIPERKKSAXIK-UHFFFAOYSA-N 0 0 225.244 2.782 50 5 BFBARN O=[N+]([O-])c1ccc([C@@H](O)c2ccccc2)cc1 ZINC000003080638 187410486 /nfs/dbraw/zinc/41/04/86/187410486.db2.gz VSPFOJXMIPUMEK-ZDUSSCGKSA-N 0 0 229.235 2.677 50 5 BFBARN Cc1nccc2c3cc([N+](=O)[O-])ccc3[nH]c21 ZINC000012951772 180209191 /nfs/dbraw/zinc/20/91/91/180209191.db2.gz KHTDXKAUSUJSQZ-UHFFFAOYSA-N 0 0 227.223 2.933 50 5 BFBARN Cc1noc(C)c1-c1cccc([N+](=O)[O-])c1 ZINC000000859066 180462484 /nfs/dbraw/zinc/46/24/84/180462484.db2.gz SVYXGIQNGFCMOT-UHFFFAOYSA-N 0 0 218.212 2.867 50 5 BFBARN O=[N+]([O-])c1c(F)cc(Br)cc1F ZINC000037594155 188113896 /nfs/dbraw/zinc/11/38/96/188113896.db2.gz ABAGKHWCTWMUDH-UHFFFAOYSA-N 0 0 237.987 2.636 50 5 BFBARN CCCCCOC(=O)[C@@H](C)CC[C@H](C)[N+](=O)[O-] ZINC000045068439 356372232 /nfs/dbraw/zinc/37/22/32/356372232.db2.gz NNDVZLCYXYHVRL-QWRGUYRKSA-N 0 0 245.319 2.801 50 5 BFBARN COc1c(Cl)cc(C)c(C)c1[N+](=O)[O-] ZINC000035287577 356472783 /nfs/dbraw/zinc/47/27/83/356472783.db2.gz GOWCECJJUFPZFF-UHFFFAOYSA-N 0 0 215.636 2.874 50 5 BFBARN CN1C=CC(=Cc2ccc([N+](=O)[O-])cc2)C=C1 ZINC000002164547 363494819 /nfs/dbraw/zinc/49/48/19/363494819.db2.gz DRAUPCPPCPEKKF-UHFFFAOYSA-N 0 0 228.251 2.951 50 5 BFBARN O=[N+]([O-])c1ccc(Cc2ccccn2)cc1 ZINC000001663880 357075200 /nfs/dbraw/zinc/07/52/00/357075200.db2.gz YBRDBYGCEIDLBX-UHFFFAOYSA-N 0 0 214.224 2.581 50 5 BFBARN Cc1cc(=O)oc2c(C)c3occc(=O)c3cc12 ZINC000001612554 359630847 /nfs/dbraw/zinc/63/08/47/359630847.db2.gz KXMWWRFPFXEFLG-UHFFFAOYSA-N 0 0 242.230 2.516 50 5 biogenic BFBARN CCCCOc1ccc(C(C)=O)cc1[N+](=O)[O-] ZINC000036225563 360743161 /nfs/dbraw/zinc/74/31/61/360743161.db2.gz YSTXHFCXZQNAKY-UHFFFAOYSA-N 0 0 237.255 2.976 50 5 BFBARN O=[N+]([O-])c1cc(-c2csnn2)ccc1Cl ZINC000001387549 200650411 /nfs/dbraw/zinc/65/04/11/200650411.db2.gz TWBAFKBPBSTOOX-UHFFFAOYSA-N 0 0 241.659 2.767 50 5 BFBARN CCCCOc1ccc([N+](=O)[O-])cc1C=O ZINC000037022815 361593372 /nfs/dbraw/zinc/59/33/72/361593372.db2.gz IRSYSICSOSZGGA-UHFFFAOYSA-N 0 0 223.228 2.586 50 5 BFBARN Cc1ccc([N+](=O)[O-])c(OCC(F)(F)F)c1 ZINC000012396695 370863715 /nfs/dbraw/zinc/86/37/15/370863715.db2.gz BVILCJNIDGHVFS-UHFFFAOYSA-N 0 0 235.161 2.844 50 5 BFBARN O=[N+]([O-])c1ccc2[nH]c(-c3ccco3)nc2c1 ZINC000009275649 370440490 /nfs/dbraw/zinc/44/04/90/370440490.db2.gz VAOCIPZCVAFPGT-UHFFFAOYSA-N 0 0 229.195 2.731 50 5 BFBARN O=C(c1cccc([N+](=O)[O-])c1)c1ccccc1F ZINC000002392558 370528612 /nfs/dbraw/zinc/52/86/12/370528612.db2.gz VTHDJBOODPAHJV-UHFFFAOYSA-N 0 0 245.209 2.965 50 5 BFBARN Cc1nn(C)c(S[C@@H](C)C(C)C)c1[N+](=O)[O-] ZINC000078588941 370578765 /nfs/dbraw/zinc/57/87/65/370578765.db2.gz KUULLOQCDDCTAJ-QMMMGPOBSA-N 0 0 243.332 2.773 50 5 BFBARN CCCCSc1[nH]c(C)nc1[N+](=O)[O-] ZINC000013153273 371016015 /nfs/dbraw/zinc/01/60/15/371016015.db2.gz RZQXMCXSCVTTJG-UHFFFAOYSA-N 0 0 215.278 2.519 50 5 BFBARN O=[N+]([O-])c1cc(F)ccc1C(F)(F)F ZINC000021298379 371390843 /nfs/dbraw/zinc/39/08/43/371390843.db2.gz RYWITRIDDKRWBT-UHFFFAOYSA-N 0 0 209.098 2.753 50 5 BFBARN Cn1c2ccc([N+](=O)[O-])cc2c2c1CCCC2=O ZINC000002489737 371558565 /nfs/dbraw/zinc/55/85/65/371558565.db2.gz AKXGAVHMMAPISG-UHFFFAOYSA-N 0 0 244.250 2.606 50 5 BFBARN O=[N+]([O-])c1ccc(N2CCCC2)c(Cl)c1 ZINC000003877843 372083029 /nfs/dbraw/zinc/08/30/29/372083029.db2.gz XMLGZIMCJDYHOD-UHFFFAOYSA-N 0 0 226.663 2.848 50 5 BFBARN O=[N+]([O-])c1ccc(-c2ccsc2)nc1 ZINC000008730090 372861641 /nfs/dbraw/zinc/86/16/41/372861641.db2.gz MFGDQOROSUNYHZ-UHFFFAOYSA-N 0 0 206.226 2.718 50 5 BFBARN O=C(C[C@@H]1C=CCC1)Nc1cccc([N+](=O)[O-])c1 ZINC000023324814 182015429 /nfs/dbraw/zinc/01/54/29/182015429.db2.gz HALMMSDAAYVROD-SNVBAGLBSA-N 0 0 246.266 2.890 50 5 BFBARN O=[N+]([O-])c1cc(F)cc(F)c1C(F)(F)F ZINC000263623737 182923513 /nfs/dbraw/zinc/92/35/13/182923513.db2.gz KGQUUKHUFGOKCD-UHFFFAOYSA-N 0 0 227.088 2.892 50 5 BFBARN O=[N+]([O-])c1cc2ncccc2cc1Cl ZINC000082049610 182926566 /nfs/dbraw/zinc/92/65/66/182926566.db2.gz LXRBVAIZFZZRLS-UHFFFAOYSA-N 0 0 208.604 2.796 50 5 BFBARN O=[N+]([O-])c1ccc(-n2cc(Cl)cn2)c(F)c1 ZINC000012396605 182927924 /nfs/dbraw/zinc/92/79/24/182927924.db2.gz DLDDKSDPMODJIN-UHFFFAOYSA-N 0 0 241.609 2.573 50 5 BFBARN O=[N+]([O-])c1cccc(OC(F)(F)Cl)c1 ZINC000095215547 182946974 /nfs/dbraw/zinc/94/69/74/182946974.db2.gz JMGXSACEFMFDMU-UHFFFAOYSA-N 0 0 223.562 2.763 50 5 BFBARN O=[N+]([O-])c1ccccc1[C@H](O)c1ccccc1 ZINC000021990596 182952742 /nfs/dbraw/zinc/95/27/42/182952742.db2.gz AIHHQWUKHCUKLJ-CYBMUJFWSA-N 0 0 229.235 2.677 50 5 BFBARN O=[N+]([O-])c1ccc(Oc2ccc(CO)cc2)cc1 ZINC000037975307 182939089 /nfs/dbraw/zinc/93/90/89/182939089.db2.gz FTMOQOCAFHGRSK-UHFFFAOYSA-N 0 0 245.234 2.879 50 5 BFBARN O=[N+]([O-])c1ccc(Oc2cccnc2)cc1 ZINC000001426083 182939589 /nfs/dbraw/zinc/93/95/89/182939589.db2.gz BXRQEJKKEDDSBF-UHFFFAOYSA-N 0 0 216.196 2.782 50 5 BFBARN CCCSc1ccc([N+](=O)[O-])c(N)c1 ZINC000004520947 169341619 /nfs/dbraw/zinc/34/16/19/169341619.db2.gz NLCPQMUVBQILMA-UHFFFAOYSA-N 0 0 212.274 2.679 50 5 BFBARN O=[N+]([O-])c1ccc([C@@H]2C[C@]2(F)Cl)cc1 ZINC000004671684 384063936 /nfs/dbraw/zinc/06/39/36/384063936.db2.gz RBYIEBIWCJVVCR-DTWKUNHWSA-N 0 0 215.611 2.987 50 5 BFBARN O=[N+]([O-])c1cc(Cl)cc(N2CCCC2)c1 ZINC000261493854 384332038 /nfs/dbraw/zinc/33/20/38/384332038.db2.gz KTJTXJOUUHSGOD-UHFFFAOYSA-N 0 0 226.663 2.848 50 5 BFBARN Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)o1 ZINC000000059940 384445091 /nfs/dbraw/zinc/44/50/91/384445091.db2.gz ZSIOUBJIZXVJPQ-UHFFFAOYSA-N 0 0 246.222 2.749 50 5 BFBARN Cc1noc(C=CNc2ccccc2)c1[N+](=O)[O-] ZINC000100151957 384621720 /nfs/dbraw/zinc/62/17/20/384621720.db2.gz WXODHMQYMTVPPB-BQYQJAHWSA-N 0 0 245.238 2.974 50 5 BFBARN O=[N+]([O-])c1ccc(/C=C/c2ccc(O)cc2)nc1 ZINC000084503338 384725004 /nfs/dbraw/zinc/72/50/04/384725004.db2.gz RUDOFTPFNCTQTJ-DAFODLJHSA-N 0 0 242.234 2.866 50 5 BFBARN Cc1ccc([N+](=O)[O-])c(OCC(F)F)c1 ZINC000072209401 384823138 /nfs/dbraw/zinc/82/31/38/384823138.db2.gz ZFBYCUBTYLACTN-UHFFFAOYSA-N 0 0 217.171 2.547 50 5 BFBARN O=[N+]([O-])c1cc(Cl)ccc1OCC(F)F ZINC000072209422 385057323 /nfs/dbraw/zinc/05/73/23/385057323.db2.gz FWPOPXKZXJRYDE-UHFFFAOYSA-N 0 0 237.589 2.892 50 5 BFBARN O=[N+]([O-])c1ccc(Sc2ccccn2)nc1 ZINC000000132727 385245174 /nfs/dbraw/zinc/24/51/74/385245174.db2.gz YTPBBDPUVGPTBV-UHFFFAOYSA-N 0 0 233.252 2.536 50 5 BFBARN O=[N+]([O-])c1cc(OC(F)(F)Cl)ccc1F ZINC000095215498 385679850 /nfs/dbraw/zinc/67/98/50/385679850.db2.gz TUAVSORZTGIROH-UHFFFAOYSA-N 0 0 241.552 2.902 50 5 BFBARN O=[N+]([O-])c1cc(F)c(OC(F)(F)F)c(F)c1 ZINC000095215774 385682805 /nfs/dbraw/zinc/68/28/05/385682805.db2.gz PYZLOTVPFYDQLW-UHFFFAOYSA-N 0 0 243.087 2.772 50 5 BFBARN CC(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC000035322943 387283311 /nfs/dbraw/zinc/28/33/11/387283311.db2.gz AFDAUYYWZNNSFV-UHFFFAOYSA-N 0 0 244.044 2.560 50 5 BFBARN COc1c(C)cc([N+](=O)[O-])cc1Br ZINC000074937730 387482380 /nfs/dbraw/zinc/48/23/80/387482380.db2.gz UXCQLNKFIBPGRC-UHFFFAOYSA-N 0 0 246.060 2.674 50 5 BFBARN O=[N+]([O-])c1cnn(Cc2sccc2Cl)c1 ZINC000253401023 388590194 /nfs/dbraw/zinc/59/01/94/388590194.db2.gz ORRGTTZRGBWRNA-UHFFFAOYSA-N 0 0 243.675 2.555 50 5 BFBARN O=[N+]([O-])c1cc(Cl)c(F)cc1OC(F)F ZINC000095215539 388760950 /nfs/dbraw/zinc/76/09/50/388760950.db2.gz LCKJWPFUWOGJSI-UHFFFAOYSA-N 0 0 241.552 2.989 50 5 BFBARN CCOc1ccc([N+](=O)[O-])c2ncccc12 ZINC000095829563 388787300 /nfs/dbraw/zinc/78/73/00/388787300.db2.gz SYPFGXBCHNDPAR-UHFFFAOYSA-N 0 0 218.212 2.542 50 5 BFBARN O=[N+]([O-])c1cc(F)ccc1N1CCCCC1 ZINC000004244794 132316253 /nfs/dbraw/zinc/31/62/53/132316253.db2.gz YSBDMNNCMGUEAL-UHFFFAOYSA-N 0 0 224.235 2.724 50 5 BFBARN C[C@@H]1CCCN(c2ccc(F)cc2[N+](=O)[O-])C1 ZINC000015443222 132323005 /nfs/dbraw/zinc/32/30/05/132323005.db2.gz HFQNWLQOEOPCLA-SECBINFHSA-N 0 0 238.262 2.970 50 5 BFBARN C[C@H]1CCCN(c2ccc(F)cc2[N+](=O)[O-])C1 ZINC000015443223 132323103 /nfs/dbraw/zinc/32/31/03/132323103.db2.gz HFQNWLQOEOPCLA-VIFPVBQESA-N 0 0 238.262 2.970 50 5 BFBARN O=[N+]([O-])c1c(NC2CC2)ccc2ncccc21 ZINC000037378917 398094483 /nfs/dbraw/zinc/09/44/83/398094483.db2.gz IMSZYKNXWJNSHR-UHFFFAOYSA-N 0 0 229.239 2.717 50 5 BFBARN CN(c1ccc([N+](=O)[O-])nc1)C1CCCCC1 ZINC000061997449 410569112 /nfs/dbraw/zinc/56/91/12/410569112.db2.gz WWQVEINKFSUMMD-UHFFFAOYSA-N 0 0 235.287 2.759 50 5 BFBARN CC(C)Oc1c(F)cc([N+](=O)[O-])cc1F ZINC000261493723 167284102 /nfs/dbraw/zinc/28/41/02/167284102.db2.gz HXHAVDSGGVMICC-UHFFFAOYSA-N 0 0 217.171 2.660 50 5 BFBARN CC(C)Oc1c(F)ccc([N+](=O)[O-])c1F ZINC000261493666 167284190 /nfs/dbraw/zinc/28/41/90/167284190.db2.gz GSJXKGXCYVZYCG-UHFFFAOYSA-N 0 0 217.171 2.660 50 5 BFBARN CCC(=O)N[C@@H](CC)c1cccc([N+](=O)[O-])c1 ZINC000096454692 168236168 /nfs/dbraw/zinc/23/61/68/168236168.db2.gz YAMZPKGHHARRJF-NSHDSACASA-N 0 0 236.271 2.572 50 5 BFBARN CCC(C)(C)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000620451 168296066 /nfs/dbraw/zinc/29/60/66/168296066.db2.gz YYZVCCUTFIGANK-UHFFFAOYSA-N 0 0 236.271 2.513 50 5 BFBARN CCOC(=O)c1[nH]c2c(cccc2[N+](=O)[O-])c1C ZINC000000174872 170286325 /nfs/dbraw/zinc/28/63/25/170286325.db2.gz RHEMXLGKTCNVMU-UHFFFAOYSA-N 0 0 248.238 2.561 50 5 BFBARN CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2o1 ZINC000001236715 170294084 /nfs/dbraw/zinc/29/40/84/170294084.db2.gz ATHBGWVHAWGMAL-UHFFFAOYSA-N 0 0 235.195 2.518 50 5 BFBARN CCOc1cc(N2CCCC2)ccc1[N+](=O)[O-] ZINC000004406376 170524525 /nfs/dbraw/zinc/52/45/25/170524525.db2.gz CLKYOSYIYKJBSC-UHFFFAOYSA-N 0 0 236.271 2.594 50 5 BFBARN CCOc1ccc(Cl)cc1/C=C/[N+](=O)[O-] ZINC000000460592 170548277 /nfs/dbraw/zinc/54/82/77/170548277.db2.gz ZTYPLSGMANYUGH-AATRIKPKSA-N 0 0 227.647 2.986 50 5 BFBARN CCOc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001679218 170548876 /nfs/dbraw/zinc/54/88/76/170548876.db2.gz ALQWAAXJNRIGGE-UHFFFAOYSA-N 0 0 201.609 2.647 50 5 BFBARN CCn1c(C)c(C=O)c2cc([N+](=O)[O-])ccc21 ZINC000000294116 172134678 /nfs/dbraw/zinc/13/46/78/172134678.db2.gz AYGSCBMOTQATIU-UHFFFAOYSA-N 0 0 232.239 2.690 50 5 BFBARN CN(C)/C=C/c1oc2ccc(O)cc2c1[N+](=O)[O-] ZINC000059925553 172351147 /nfs/dbraw/zinc/35/11/47/172351147.db2.gz XEULJPQFOBUHGA-AATRIKPKSA-N 0 0 248.238 2.579 50 5 BFBARN CN(C)/C=C/c1ccc2cccnc2c1[N+](=O)[O-] ZINC000056981643 172351390 /nfs/dbraw/zinc/35/13/90/172351390.db2.gz PQNZCVICGJMCPY-VQHVLOKHSA-N 0 0 243.266 2.675 50 5 BFBARN COc1ccc(Nc2ccncc2[N+](=O)[O-])cc1 ZINC000004036530 175156590 /nfs/dbraw/zinc/15/65/90/175156590.db2.gz OMEVNEQOORPVLT-UHFFFAOYSA-N 0 0 245.238 2.742 50 5 BFBARN COc1ccc(OC(F)(F)F)cc1[N+](=O)[O-] ZINC000098211001 175163166 /nfs/dbraw/zinc/16/31/66/175163166.db2.gz VTEKQTICAABSKL-UHFFFAOYSA-N 0 0 237.133 2.502 50 5 BFBARN C[C@@H](O)[C@@H](C)SCc1cccc([N+](=O)[O-])c1 ZINC000096430287 175992948 /nfs/dbraw/zinc/99/29/48/175992948.db2.gz QLLUCUMCVWXISY-RKDXNWHRSA-N 0 0 241.312 2.597 50 5 BFBARN C[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000020064300 177352075 /nfs/dbraw/zinc/35/20/75/177352075.db2.gz VSRXWIQZKKUECL-RCOVLWMOSA-N 0 0 222.200 2.626 50 5 BFBARN Cc1c(C(=O)NC2CCCC2)cccc1[N+](=O)[O-] ZINC000000246164 177564572 /nfs/dbraw/zinc/56/45/72/177564572.db2.gz YZLBIGAGXPAXSN-UHFFFAOYSA-N 0 0 248.282 2.576 50 5 BFBARN O=[N+]([O-])c1ccc(/C=C\c2ccnnc2)s1 ZINC000221779082 592445518 /nfs/dbraw/zinc/44/55/18/592445518.db2.gz INTHULBOYGJROD-UPHRSURJSA-N 0 0 233.252 2.617 50 5 BFBARN CC[C@@H]1CCCC[C@]1(Br)[N+](=O)[O-] ZINC000958528342 635552270 /nfs/dbraw/zinc/55/22/70/635552270.db2.gz NHGNNNZAFJETFY-SFYZADRCSA-N 0 0 236.109 2.955 50 5 BFBARN CC(=O)Oc1c(C)c2c(cc1[N+](=O)[O-])CCCC2 ZINC000005050997 635195455 /nfs/dbraw/zinc/19/54/55/635195455.db2.gz WJRDDASWEFEALS-UHFFFAOYSA-N 0 0 249.266 2.707 50 5 BFBARN O=[N+]([O-])C1(Br)CCC(F)(F)CC1 ZINC000958527662 644806660 /nfs/dbraw/zinc/80/66/60/644806660.db2.gz CSJHGWYNDSEOJV-UHFFFAOYSA-N 0 0 244.035 2.564 50 5 BFBARN C[C@H]1CC(C)(C)C[C@@]1(Br)[N+](=O)[O-] ZINC000958528101 644806907 /nfs/dbraw/zinc/80/69/07/644806907.db2.gz JNOYXMSCJOJZJV-POYBYMJQSA-N 0 0 236.109 2.810 50 5 BFBARN C[C@@H]1CC[C@@H](C)[C@](Br)([N+](=O)[O-])C1 ZINC000958528948 644808236 /nfs/dbraw/zinc/80/82/36/644808236.db2.gz ZNWNXXJVYFTNMJ-BWZBUEFSSA-N 0 0 236.109 2.810 50 5 BFBARN CC(=O)Oc1ccc2oc(C)c([N+](=O)[O-])c2c1 ZINC000004019963 711698552 /nfs/dbraw/zinc/69/85/52/711698552.db2.gz BZWGFTAPYPNJAJ-UHFFFAOYSA-N 0 0 235.195 2.575 50 5 BFBARN Cc1cc(OCC(C)C)cc([N+](=O)[O-])c1 ZINC000261493652 178209588 /nfs/dbraw/zinc/20/95/88/178209588.db2.gz GOXGGGJMSDUAHD-UHFFFAOYSA-N 0 0 209.245 2.938 50 5 BFBARN Cc1cc([N+](=O)[O-])cc(Br)c1F ZINC000034521793 178270112 /nfs/dbraw/zinc/27/01/12/178270112.db2.gz XDCQFNXIWGZLMX-UHFFFAOYSA-N 0 0 234.024 2.805 50 5 BFBARN Cc1cc([N+](=O)[O-])cc(C(C)(C)C)c1O ZINC000019801424 178270172 /nfs/dbraw/zinc/27/01/72/178270172.db2.gz NRKMKBXQEOBAKP-UHFFFAOYSA-N 0 0 209.245 2.906 50 5 BFBARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=O)o1 ZINC000000035741 178271716 /nfs/dbraw/zinc/27/17/16/178271716.db2.gz FBOFZGVRTYRGSR-UHFFFAOYSA-N 0 0 231.207 2.976 50 5 BFBARN Nc1ccccc1Sc1ncccc1[N+](=O)[O-] ZINC000000167837 342678941 /nfs/dbraw/zinc/67/89/41/342678941.db2.gz KWHAFGBGJHCFIH-UHFFFAOYSA-N 0 0 247.279 2.723 50 5 BFBARN CSC(=C[N+](=O)[O-])Nc1ccc(F)cc1 ZINC000005211180 342760311 /nfs/dbraw/zinc/76/03/11/342760311.db2.gz NTSJTUJGPDBKPP-TWGQIWQCSA-N 0 0 228.248 2.676 50 5 BFBARN O=c1c2ccccc2oc2c(O)cccc12 ZINC000004128067 398328570 /nfs/dbraw/zinc/32/85/70/398328570.db2.gz KBQFPPUAIJHDCO-UHFFFAOYSA-N 0 0 212.204 2.652 50 5 endogenous,in-man BFBARN O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1F ZINC000039216259 343075137 /nfs/dbraw/zinc/07/51/37/343075137.db2.gz WVVGJJXQPIOHNV-UHFFFAOYSA-N 0 0 245.209 2.965 50 5 BFBARN Cc1ccc2c(c1)oc1cc(O)cc(O)c1c2=O ZINC000026476477 343105422 /nfs/dbraw/zinc/10/54/22/343105422.db2.gz USPLYEBEGSRMEJ-UHFFFAOYSA-N 0 0 242.230 2.666 50 5 biogenic BFBARN COc1cc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC000034217567 343266491 /nfs/dbraw/zinc/26/64/91/343266491.db2.gz YVBJIJGYOHMSQV-UHFFFAOYSA-N 0 0 222.027 2.910 50 5 BFBARN O=[N+]([O-])c1ccc(Cl)nc1C(F)(F)F ZINC000038540998 343376819 /nfs/dbraw/zinc/37/68/19/343376819.db2.gz KCFXQCGFWFTDPI-UHFFFAOYSA-N 0 0 226.541 2.662 50 5 BFBARN O=[N+]([O-])c1cccnc1Oc1ccccc1F ZINC000000093360 344327816 /nfs/dbraw/zinc/32/78/16/344327816.db2.gz BWWQVVFSTXRVGB-UHFFFAOYSA-N 0 0 234.186 2.921 50 5 BFBARN O=C(c1ccccc1[N+](=O)[O-])N1CCCCCC1 ZINC000000103189 344405025 /nfs/dbraw/zinc/40/50/25/344405025.db2.gz GPWWPUJHEXVVNL-UHFFFAOYSA-N 0 0 248.282 2.611 50 5 BFBARN CSc1ccc([N+](=O)[O-])cc1-c1cc[nH]n1 ZINC000000125387 344554866 /nfs/dbraw/zinc/55/48/66/344554866.db2.gz OEXCWHTZQHSQPU-UHFFFAOYSA-N 0 0 235.268 2.707 50 5 BFBARN O=C(c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000000132767 344558874 /nfs/dbraw/zinc/55/88/74/344558874.db2.gz ICDAYOOBGHYICW-UHFFFAOYSA-N 0 0 245.209 2.965 50 5 BFBARN O=[N+]([O-])c1cc(F)c(Br)cc1F ZINC000000160132 344578870 /nfs/dbraw/zinc/57/88/70/344578870.db2.gz GJFYMYJYPARISZ-UHFFFAOYSA-N 0 0 237.987 2.636 50 5 BFBARN O=[N+]([O-])c1cccc(-c2ccc(O)cc2)c1 ZINC000033427614 344700680 /nfs/dbraw/zinc/70/06/80/344700680.db2.gz UNJAJDWFIYUSJV-UHFFFAOYSA-N 0 0 215.208 2.967 50 5 BFBARN O=[N+]([O-])c1cccc(C=C2CCc3c[nH]nc32)c1 ZINC000033573705 344851384 /nfs/dbraw/zinc/85/13/84/344851384.db2.gz QWZYFIRSBDMABO-POHAHGRESA-N 0 0 241.250 2.805 50 5 BFBARN CCC(CC)n1nc(C)c([N+](=O)[O-])c1C ZINC000170611111 345871315 /nfs/dbraw/zinc/87/13/15/345871315.db2.gz SIPCNKULOUVJRU-UHFFFAOYSA-N 0 0 211.265 2.769 50 5 BFBARN O=[N+]([O-])c1ccc(-c2ccncc2F)cc1F ZINC000725242631 537985073 /nfs/dbraw/zinc/98/50/73/537985073.db2.gz OMBJKHJHOKQWNJ-UHFFFAOYSA-N 0 0 236.177 2.935 50 5 BFBARN Cc1cnc(Sc2ccccn2)c([N+](=O)[O-])c1 ZINC000000481418 179645431 /nfs/dbraw/zinc/64/54/31/179645431.db2.gz VMWJAAJRDRMLQU-UHFFFAOYSA-N 0 0 247.279 2.844 50 5 BFBARN O=[N+]([O-])c1cccnc1-c1ccccc1 ZINC000014983477 350228778 /nfs/dbraw/zinc/22/87/78/350228778.db2.gz GEALTJGFPPNOJE-UHFFFAOYSA-N 0 0 200.197 2.657 50 5 BFBARN CCCCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000002064506 168625855 /nfs/dbraw/zinc/62/58/55/168625855.db2.gz AJNYEMLGBXCAJD-UHFFFAOYSA-N 0 0 240.234 2.863 50 5 BFBARN CC1(C)CNc2cc([N+](=O)[O-])ccc2S1 ZINC000004050454 352628328 /nfs/dbraw/zinc/62/83/28/352628328.db2.gz NOEANMCVKSTVRY-UHFFFAOYSA-N 0 0 224.285 2.891 50 5 BFBARN CC(C)(c1ccc(N)cc1)C(C)(C)[N+](=O)[O-] ZINC000002141605 187814097 /nfs/dbraw/zinc/81/40/97/187814097.db2.gz XOCNRLQJMZPTHX-UHFFFAOYSA-N 0 0 222.288 2.602 50 5 BFBARN CCCC(=O)Nc1c(C)cc(C)cc1[N+](=O)[O-] ZINC000032109853 353145658 /nfs/dbraw/zinc/14/56/58/353145658.db2.gz ABUMMPGHPDMGDU-UHFFFAOYSA-N 0 0 236.271 2.950 50 5 BFBARN CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000004355819 188156997 /nfs/dbraw/zinc/15/69/97/188156997.db2.gz DXGFALXWLMQQMP-UHFFFAOYSA-N 0 0 247.279 2.774 50 5 BFBARN [O-][n+]1c2ccccc2nc2c(Cl)cccc21 ZINC000004831821 188457508 /nfs/dbraw/zinc/45/75/08/188457508.db2.gz JPOAZIVOEAPFSK-UHFFFAOYSA-N 0 0 230.654 2.675 50 5 BFBARN Cc1ccc(Br)c([N+](=O)[O-])c1F ZINC000261493720 188549496 /nfs/dbraw/zinc/54/94/96/188549496.db2.gz HUYOQRFHDRKQNA-UHFFFAOYSA-N 0 0 234.024 2.805 50 5 BFBARN COc1cc(Cl)c([N+](=O)[O-])c(Cl)c1 ZINC000001512456 355929025 /nfs/dbraw/zinc/92/90/25/355929025.db2.gz ZXJNASYUWVEBAH-UHFFFAOYSA-N 0 0 222.027 2.910 50 5 BFBARN CCCCCOC(=O)[C@H](C)CC[C@H](C)[N+](=O)[O-] ZINC000045068442 356371879 /nfs/dbraw/zinc/37/18/79/356371879.db2.gz NNDVZLCYXYHVRL-MNOVXSKESA-N 0 0 245.319 2.801 50 5 BFBARN O=[N+]([O-])c1ccc(/C=C/Br)o1 ZINC000001565734 356954559 /nfs/dbraw/zinc/95/45/59/356954559.db2.gz DWHDJUJHFAUWFM-ONEGZZNKSA-N 0 0 218.006 2.553 50 5 BFBARN COc1cc(C)c(Cl)c(C)c1[N+](=O)[O-] ZINC000082595791 491149736 /nfs/dbraw/zinc/14/97/36/491149736.db2.gz FMEXNRIQJLIDRR-UHFFFAOYSA-N 0 0 215.636 2.874 50 5 BFBARN O=[N+]([O-])c1cccnc1Nc1ccc(F)cc1 ZINC000007185673 361411648 /nfs/dbraw/zinc/41/16/48/361411648.db2.gz GCGLAEMIDHPYMS-UHFFFAOYSA-N 0 0 233.202 2.873 50 5 BFBARN O=[N+]([O-])c1cccc(-c2ccccn2)c1 ZINC000011535638 370722564 /nfs/dbraw/zinc/72/25/64/370722564.db2.gz OHEKHNZMCAMZNU-UHFFFAOYSA-N 0 0 200.197 2.657 50 5 BFBARN CCCc1nc2cc([N+](=O)[O-])ccc2o1 ZINC000008781881 370369845 /nfs/dbraw/zinc/36/98/45/370369845.db2.gz KIBRCFXHMQVFLA-UHFFFAOYSA-N 0 0 206.201 2.689 50 5 BFBARN O=[N+]([O-])c1ccc2[nH]c(-c3cccnc3)nc2c1 ZINC000013118287 371008671 /nfs/dbraw/zinc/00/86/71/371008671.db2.gz IIIXDDOCSBCSNQ-UHFFFAOYSA-N 0 0 240.222 2.533 50 5 BFBARN CC(C)Cn1cc([N+](=O)[O-])c(-c2ccncc2)n1 ZINC000079062056 371179208 /nfs/dbraw/zinc/17/92/08/371179208.db2.gz VAPWXCXRISCWEH-UHFFFAOYSA-N 0 0 246.270 2.509 50 5 BFBARN O=[N+]([O-])c1ccc(NCc2ccccc2F)nc1 ZINC000020557040 371295946 /nfs/dbraw/zinc/29/59/46/371295946.db2.gz GRWAAQLEEQKHDJ-UHFFFAOYSA-N 0 0 247.229 2.741 50 5 BFBARN Nc1cccc2c1-c1ccc([N+](=O)[O-])cc1C2 ZINC000001705940 181749434 /nfs/dbraw/zinc/74/94/34/181749434.db2.gz ASWMPVHYZUZAEN-UHFFFAOYSA-N 0 0 226.235 2.748 50 5 BFBARN O=[N+]([O-])c1cnc(Cl)c(C(F)(F)F)c1 ZINC000002569267 371584869 /nfs/dbraw/zinc/58/48/69/371584869.db2.gz OPEZLLCPUDLUFV-UHFFFAOYSA-N 0 0 226.541 2.662 50 5 BFBARN O=[N+]([O-])c1ccc(F)c(-n2cccc2)c1 ZINC000002577966 371595923 /nfs/dbraw/zinc/59/59/23/371595923.db2.gz QOIPFOMYLGXYDR-UHFFFAOYSA-N 0 0 206.176 2.525 50 5 BFBARN Cc1onc(-c2ccccc2)c1[N+](=O)[O-] ZINC000002913486 371700319 /nfs/dbraw/zinc/70/03/19/371700319.db2.gz VHFXQIKWXZLKNQ-UHFFFAOYSA-N 0 0 204.185 2.558 50 5 BFBARN CC(C)c1nccn1Cc1cccc([N+](=O)[O-])c1 ZINC000030947873 371994904 /nfs/dbraw/zinc/99/49/04/371994904.db2.gz YIINQPXWFWYPNE-UHFFFAOYSA-N 0 0 245.282 2.963 50 5 BFBARN CCCCCNC(=O)c1ccccc1[N+](=O)[O-] ZINC000004144950 372150097 /nfs/dbraw/zinc/15/00/97/372150097.db2.gz KEAXJZLSNYFSJE-UHFFFAOYSA-N 0 0 236.271 2.515 50 5 BFBARN O=[N+]([O-])c1ccc2cc([N+](=O)[O-])ccc2c1 ZINC000032252508 372168125 /nfs/dbraw/zinc/16/81/25/372168125.db2.gz WKHOVPDKOUCPSY-UHFFFAOYSA-N 0 0 218.168 2.656 50 5 BFBARN CC[C@@H](C)NC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009256296 373702275 /nfs/dbraw/zinc/70/22/75/373702275.db2.gz QUSGGPYCJPAOQF-MRVPVSSYSA-N 0 0 237.259 2.515 50 5 BFBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccsc1 ZINC000025010791 182362145 /nfs/dbraw/zinc/36/21/45/182362145.db2.gz OYAVZQLKBMVEJK-UHFFFAOYSA-N 0 0 248.263 2.909 50 5 BFBARN O=C(Nc1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000000121139 182378559 /nfs/dbraw/zinc/37/85/59/182378559.db2.gz RNFCQIOHQPIUOI-UHFFFAOYSA-N 0 0 242.234 2.847 50 5 in-vitro BFBARN CCCCOc1cc(F)ccc1[N+](=O)[O-] ZINC000074937713 168915922 /nfs/dbraw/zinc/91/59/22/168915922.db2.gz KFNYFOBLEIPMEZ-UHFFFAOYSA-N 0 0 213.208 2.913 50 5 BFBARN O=[N+]([O-])c1ccc(NCc2ccco2)c(F)c1 ZINC000004568556 182935745 /nfs/dbraw/zinc/93/57/45/182935745.db2.gz JUQXHCUKIODVAO-UHFFFAOYSA-N 0 0 236.202 2.939 50 5 BFBARN O=[N+]([O-])/C=C/c1cccc(C(F)(F)F)c1 ZINC000000056921 182919127 /nfs/dbraw/zinc/91/91/27/182919127.db2.gz GOKALPUCIXWJLV-SNAWJCMRSA-N 0 0 217.146 2.953 50 5 BFBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1F ZINC000000056533 182922040 /nfs/dbraw/zinc/92/20/40/182922040.db2.gz HLDFCCHSOZWKAA-UHFFFAOYSA-N 0 0 209.098 2.753 50 5 BFBARN O=[N+]([O-])c1cc(OC(F)(F)F)ccc1F ZINC000034295773 182924388 /nfs/dbraw/zinc/92/43/88/182924388.db2.gz XWFNBCCMBGKMFB-UHFFFAOYSA-N 0 0 225.097 2.633 50 5 BFBARN O=[N+]([O-])c1ccc(-c2ccccc2)nc1 ZINC000002599024 182925728 /nfs/dbraw/zinc/92/57/28/182925728.db2.gz WJOAJTWVYTULDB-UHFFFAOYSA-N 0 0 200.197 2.657 50 5 BFBARN O=[N+]([O-])c1ccc(-c2cn3ccccc3n2)cc1 ZINC000000072635 182926449 /nfs/dbraw/zinc/92/64/49/182926449.db2.gz SNBCSKCONKUZBA-UHFFFAOYSA-N 0 0 239.234 2.910 50 5 BFBARN O=[N+]([O-])c1ccc(-c2noc(C(F)F)n2)cc1 ZINC000036611147 182928119 /nfs/dbraw/zinc/92/81/19/182928119.db2.gz HWILFGCWJOJUHU-UHFFFAOYSA-N 0 0 241.153 2.582 50 5 BFBARN O=[N+]([O-])c1ccc(F)cc1OC(F)(F)Cl ZINC000095215709 182933848 /nfs/dbraw/zinc/93/38/48/182933848.db2.gz IYNLDAOQJFTCLO-UHFFFAOYSA-N 0 0 241.552 2.902 50 5 BFBARN O=[N+]([O-])c1cccc(Cl)c1N1CCCC1 ZINC000005799216 182945216 /nfs/dbraw/zinc/94/52/16/182945216.db2.gz SHWAUCHKWGIYJA-UHFFFAOYSA-N 0 0 226.663 2.848 50 5 BFBARN Oc1ccc(O)c2c(O)c3ccccc3c(O)c12 ZINC000018032052 183276874 /nfs/dbraw/zinc/27/68/74/183276874.db2.gz BKNBVEKCHVXGPH-UHFFFAOYSA-N 0 0 242.230 2.815 50 5 BFBARN CCCNc1c(F)c(F)ccc1[N+](=O)[O-] 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0 0 218.256 2.766 50 5 BFBARN O=[N+]([O-])c1ccccc1N1CCCCC1 ZINC000003880540 132315728 /nfs/dbraw/zinc/31/57/28/132315728.db2.gz WDAUAKBDZSYXEM-UHFFFAOYSA-N 0 0 206.245 2.585 50 5 BFBARN CC(C)CC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000000449757 166771785 /nfs/dbraw/zinc/77/17/85/166771785.db2.gz AZIGCLSRWCJPGY-UHFFFAOYSA-N 0 0 240.234 2.719 50 5 BFBARN CCCc1nc2ccc([N+](=O)[O-])cc2o1 ZINC000003883722 397968534 /nfs/dbraw/zinc/96/85/34/397968534.db2.gz MQQPDIMYKKCHMW-UHFFFAOYSA-N 0 0 206.201 2.689 50 5 BFBARN O=[N+]([O-])c1cccc(-c2noc(C3CCC3)n2)c1 ZINC000264966918 398066284 /nfs/dbraw/zinc/06/62/84/398066284.db2.gz AZOUVTWLUQXORT-UHFFFAOYSA-N 0 0 245.238 2.912 50 5 BFBARN CC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000049582085 166670157 /nfs/dbraw/zinc/67/01/57/166670157.db2.gz XZBFRRXPMQLVPL-UHFFFAOYSA-N 0 0 238.243 2.942 50 5 BFBARN CC(C)CNc1ncnc2ccc([N+](=O)[O-])cc21 ZINC000080109189 167019601 /nfs/dbraw/zinc/01/96/01/167019601.db2.gz DEYKQQKDTYVVNM-UHFFFAOYSA-N 0 0 246.270 2.606 50 5 BFBARN CC(C)Oc1cc([N+](=O)[O-])c(F)cc1F ZINC000261494436 167288153 /nfs/dbraw/zinc/28/81/53/167288153.db2.gz XQAHMNISMZWBMH-UHFFFAOYSA-N 0 0 217.171 2.660 50 5 BFBARN CCOc1ccc(F)c([N+](=O)[O-])c1Cl ZINC000261493742 170548170 /nfs/dbraw/zinc/54/81/70/170548170.db2.gz IJFKXAOCIPLZJC-UHFFFAOYSA-N 0 0 219.599 2.786 50 5 BFBARN CC[C@@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000005593252 170683530 /nfs/dbraw/zinc/68/35/30/170683530.db2.gz DXLLYIQIEGWYNQ-MRVPVSSYSA-N 0 0 222.244 2.579 50 5 BFBARN CCn1c(C)nc2cc(Cl)c([N+](=O)[O-])cc21 ZINC000001726433 172137977 /nfs/dbraw/zinc/13/79/77/172137977.db2.gz JGXSFOOEUYARMC-UHFFFAOYSA-N 0 0 239.662 2.926 50 5 BFBARN COC[C@@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000096034465 174463093 /nfs/dbraw/zinc/46/30/93/174463093.db2.gz VBNFAZYMYFVMFE-SSDOTTSWSA-N 0 0 245.662 2.662 50 5 BFBARN COc1cc(Cl)c(C)cc1[N+](=O)[O-] ZINC000066055325 174988738 /nfs/dbraw/zinc/98/87/38/174988738.db2.gz CKIFFDUKUXANNM-UHFFFAOYSA-N 0 0 201.609 2.565 50 5 BFBARN COc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000000056554 175070230 /nfs/dbraw/zinc/07/02/30/175070230.db2.gz MAAFHLOZHBKYTG-UHFFFAOYSA-N 0 0 221.134 2.622 50 5 BFBARN COc1cccc(/C=C/N2CCCC2)c1[N+](=O)[O-] ZINC000049942677 175240803 /nfs/dbraw/zinc/24/08/03/175240803.db2.gz MVLONDZYHRQJTM-JXMROGBWSA-N 0 0 248.282 2.670 50 5 BFBARN COc1cccc2[nH]c3ccccc3c(=O)c21 ZINC000004430221 175297418 /nfs/dbraw/zinc/29/74/18/175297418.db2.gz NSKBTSFWBPFPMI-UHFFFAOYSA-N 0 0 225.247 2.690 50 5 BFBARN COc1cccc2c(=O)c3ccccc3oc12 ZINC000004029727 175298369 /nfs/dbraw/zinc/29/83/69/175298369.db2.gz SYEHHMRXODULBY-UHFFFAOYSA-N 0 0 226.231 2.955 50 5 biogenic BFBARN COc1ccccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000020272588 175342889 /nfs/dbraw/zinc/34/28/89/175342889.db2.gz VFDPRAHSDKFOFS-UHFFFAOYSA-N 0 0 246.222 2.791 50 5 BFBARN C[C@@H]1CCCCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001440285 176068863 /nfs/dbraw/zinc/06/88/63/176068863.db2.gz NEJWOMPFLAWSBD-SNVBAGLBSA-N 0 0 248.282 2.609 50 5 BFBARN Cc1[nH]c2ccccc2c1/C=C/[N+](=O)[O-] ZINC000000205451 177513987 /nfs/dbraw/zinc/51/39/87/177513987.db2.gz DTSVTKXSWKXFDC-VOTSOKGWSA-N 0 0 202.213 2.724 50 5 BFBARN CCCC[S@@](=O)c1ccc([N+](=O)[O-])cc1 ZINC000196048478 490111285 /nfs/dbraw/zinc/11/12/85/490111285.db2.gz KIAHOANLDDZNJN-OAHLLOKOSA-N 0 0 227.285 2.503 50 5 BFBARN Cc1cc(F)c(NC(=O)C(C)C)cc1[N+](=O)[O-] ZINC000252481512 178075945 /nfs/dbraw/zinc/07/59/45/178075945.db2.gz CNIMAOAZQADEPG-UHFFFAOYSA-N 0 0 240.234 2.637 50 5 BFBARN Cc1cc([N+](=O)[O-])c(N)c(C)c1Br ZINC000004774389 178270040 /nfs/dbraw/zinc/27/00/40/178270040.db2.gz OMTDZBNEPGXCNC-UHFFFAOYSA-N 0 0 245.076 2.556 50 5 BFBARN Cc1cc([N+](=O)[O-])ccc1-n1cccc1C=O ZINC000002582730 178270747 /nfs/dbraw/zinc/27/07/47/178270747.db2.gz NJJREKHOMJFFAL-UHFFFAOYSA-N 0 0 230.223 2.506 50 5 BFBARN Cc1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000011535630 178270772 /nfs/dbraw/zinc/27/07/72/178270772.db2.gz GUZLPJVFYLEHSV-UHFFFAOYSA-N 0 0 206.245 2.503 50 5 BFBARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(CO)o1 ZINC000000172526 178270975 /nfs/dbraw/zinc/27/09/75/178270975.db2.gz BGGGPABHVBOPET-UHFFFAOYSA-N 0 0 233.223 2.656 50 5 BFBARN Cc1cc([N+](=O)[O-])sc1Br ZINC000036379638 178275398 /nfs/dbraw/zinc/27/53/98/178275398.db2.gz ILEZTVGLBNABDK-UHFFFAOYSA-N 0 0 222.063 2.727 50 5 BFBARN Cc1ccc(C(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC000005618296 178385582 /nfs/dbraw/zinc/38/55/82/178385582.db2.gz WBGNNSSZFHUHBE-UHFFFAOYSA-N 0 0 248.282 2.529 50 5 BFBARN Cn1c2ccc3ccc4ccc(c2c34)n(C)c1=O ZINC000000353563 342684701 /nfs/dbraw/zinc/68/47/01/342684701.db2.gz FMSQVMMNJBNNML-UHFFFAOYSA-N 0 0 236.274 2.621 50 5 BFBARN O=[N+]([O-])/C=C/c1ccccc1C(F)(F)F ZINC000000056932 342671775 /nfs/dbraw/zinc/67/17/75/342671775.db2.gz CAXVHMDVSKVTID-AATRIKPKSA-N 0 0 217.146 2.953 50 5 BFBARN Cn1c(=O)c2cc3ccccc3cc2[n-]c1=S ZINC000005265078 342760992 /nfs/dbraw/zinc/76/09/92/342760992.db2.gz WPPUJQZCOIHRRL-UHFFFAOYSA-N 0 0 242.303 2.749 50 5 BFBARN Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000001384329 178456781 /nfs/dbraw/zinc/45/67/81/178456781.db2.gz VFERJFHPHSUIHY-UHFFFAOYSA-N 0 0 205.135 2.922 50 5 BFBARN O=[N+]([O-])c1ccc2c(c1)C(F)(F)OC2(F)F ZINC000000500597 346908461 /nfs/dbraw/zinc/90/84/61/346908461.db2.gz CJPBREPKGKSNTA-UHFFFAOYSA-N 0 0 237.108 2.724 50 5 BFBARN O=[N+]([O-])c1ccc(-c2noc(C3CC3)n2)cc1 ZINC000013921033 343718395 /nfs/dbraw/zinc/71/83/95/343718395.db2.gz LPEGHOWUROGQHX-UHFFFAOYSA-N 0 0 231.211 2.522 50 5 BFBARN CC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000004673470 343942445 /nfs/dbraw/zinc/94/24/45/343942445.db2.gz VWIDTCGXIBGZBZ-UHFFFAOYSA-N 0 0 242.662 2.843 50 5 BFBARN Cc1ccc2c(Cl)c([N+](=O)[O-])c(=O)oc2c1 ZINC000000057899 344097546 /nfs/dbraw/zinc/09/75/46/344097546.db2.gz ZLEPGHSDFWBORW-UHFFFAOYSA-N 0 0 239.614 2.663 50 5 BFBARN O=[N+]([O-])c1ccc(Oc2ccc(F)cc2)nc1 ZINC000000092553 344328178 /nfs/dbraw/zinc/32/81/78/344328178.db2.gz WGCAKTXIGRVECX-UHFFFAOYSA-N 0 0 234.186 2.921 50 5 BFBARN Nc1ccc([N+](=O)[O-])cc1-c1ccccc1 ZINC000004822614 344409485 /nfs/dbraw/zinc/40/94/85/344409485.db2.gz WFBXYWYRLONTJK-UHFFFAOYSA-N 0 0 214.224 2.844 50 5 BFBARN Cc1nn(Cc2ccc(C)cc2)c(C)c1[N+](=O)[O-] ZINC000000374480 178667528 /nfs/dbraw/zinc/66/75/28/178667528.db2.gz QXGLKZYDQBENSM-UHFFFAOYSA-N 0 0 245.282 2.765 50 5 BFBARN CC(=O)Nc1sc2ccccc2c1[N+](=O)[O-] ZINC000004838685 344498562 /nfs/dbraw/zinc/49/85/62/344498562.db2.gz AZHAXGVPYHWGTK-UHFFFAOYSA-N 0 0 236.252 2.768 50 5 BFBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCCCCC1 ZINC000000123368 344553953 /nfs/dbraw/zinc/55/39/53/344553953.db2.gz QZPFXAPNWAMVJA-UHFFFAOYSA-N 0 0 248.282 2.611 50 5 BFBARN O=[N+]([O-])c1ccc(-c2cn3ccsc3n2)cc1 ZINC000000129081 344554686 /nfs/dbraw/zinc/55/46/86/344554686.db2.gz JLETUFGLJXMETA-UHFFFAOYSA-N 0 0 245.263 2.971 50 5 BFBARN Cn1c2ccc([N+](=O)[O-])cc2c2c1CCCC2 ZINC000000170663 344592089 /nfs/dbraw/zinc/59/20/89/344592089.db2.gz VORLTYMMXXXFAP-UHFFFAOYSA-N 0 0 230.267 2.965 50 5 BFBARN O=[N+]([O-])c1ccc(Cl)c2ncccc12 ZINC000000231959 344651317 /nfs/dbraw/zinc/65/13/17/344651317.db2.gz XSJNIKQCTPVESL-UHFFFAOYSA-N 0 0 208.604 2.796 50 5 BFBARN CC[C@@H](C)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000000290705 344676765 /nfs/dbraw/zinc/67/67/65/344676765.db2.gz MMECJZSOKRPLJR-OLKPEBQYSA-N 0 0 248.282 2.523 50 5 BFBARN CC(C)COC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000000320805 344695974 /nfs/dbraw/zinc/69/59/74/344695974.db2.gz BNZGQTRZYDDPOY-UHFFFAOYSA-N 0 0 238.243 2.799 50 5 BFBARN Cc1ccc([N+](=O)[O-])cc1OC(F)F ZINC000052513993 178932739 /nfs/dbraw/zinc/93/27/39/178932739.db2.gz AQWRKOXMBSXMCD-UHFFFAOYSA-N 0 0 203.144 2.505 50 5 BFBARN O=[N+]([O-])c1cccnc1Nc1ccccc1 ZINC000005390994 346206823 /nfs/dbraw/zinc/20/68/23/346206823.db2.gz PCCSYAWZVABITQ-UHFFFAOYSA-N 0 0 215.212 2.733 50 5 BFBARN Cc1nn(Cc2cccc(C)c2)c(C)c1[N+](=O)[O-] ZINC000001426619 179109729 /nfs/dbraw/zinc/10/97/29/179109729.db2.gz MMBQFLYRHBRCFY-UHFFFAOYSA-N 0 0 245.282 2.765 50 5 BFBARN Cc1cc(Br)sc1[N+](=O)[O-] ZINC000000480664 346610239 /nfs/dbraw/zinc/61/02/39/346610239.db2.gz NSDDIMXESDSJEE-UHFFFAOYSA-N 0 0 222.063 2.727 50 5 BFBARN Cc1ccccc1CNc1ccc([N+](=O)[O-])cn1 ZINC000022132263 179286210 /nfs/dbraw/zinc/28/62/10/179286210.db2.gz UPSRSELRPVOGTE-UHFFFAOYSA-N 0 0 243.266 2.910 50 5 BFBARN Cc1ccccc1Sc1c([N+](=O)[O-])ncn1C ZINC000005634979 179315744 /nfs/dbraw/zinc/31/57/44/179315744.db2.gz SAIRAFVUWDTSLH-UHFFFAOYSA-N 0 0 249.295 2.788 50 5 BFBARN CC1(C)COC(c2ccccc2[N+](=O)[O-])OC1 ZINC000003160050 187410376 /nfs/dbraw/zinc/41/03/76/187410376.db2.gz PSKJVABQWREEDF-UHFFFAOYSA-N 0 0 237.255 2.666 50 5 BFBARN O=[N+]([O-])c1cc2c3c(cccc3c1[N+](=O)[O-])CC2 ZINC000005771084 350101654 /nfs/dbraw/zinc/10/16/54/350101654.db2.gz QTNQINHUVYVEBP-UHFFFAOYSA-N 0 0 244.206 2.755 50 5 BFBARN Cc1ncc([N+](=O)[O-])n1CCCc1ccccc1 ZINC000071914308 180175597 /nfs/dbraw/zinc/17/55/97/180175597.db2.gz CHRUGXBBPKAXJQ-UHFFFAOYSA-N 0 0 245.282 2.733 50 5 BFBARN O=[N+]([O-])c1ccc(NCc2cccc(F)c2)nc1 ZINC000020362213 350746037 /nfs/dbraw/zinc/74/60/37/350746037.db2.gz XQMVLDVMPMDAGK-UHFFFAOYSA-N 0 0 247.229 2.741 50 5 BFBARN C[C@@H](Cc1ccco1)Nc1ncccc1[N+](=O)[O-] ZINC000025575564 351129961 /nfs/dbraw/zinc/12/99/61/351129961.db2.gz CAXDYDANWZRRCA-VIFPVBQESA-N 0 0 247.254 2.626 50 5 BFBARN CC(C)(C)n1cnc2cc([N+](=O)[O-])ccc21 ZINC000000122465 187755566 /nfs/dbraw/zinc/75/55/66/187755566.db2.gz QXEVVCLRNNHEPV-UHFFFAOYSA-N 0 0 219.244 2.700 50 5 BFBARN COc1ccc(Nc2ncccc2[N+](=O)[O-])cc1 ZINC000005335390 187811829 /nfs/dbraw/zinc/81/18/29/187811829.db2.gz FBRGVZQMSOPNHF-UHFFFAOYSA-N 0 0 245.238 2.742 50 5 BFBARN CC(=O)Nc1ccc2ccc([N+](=O)[O-])cc2c1 ZINC000000345654 188099578 /nfs/dbraw/zinc/09/95/78/188099578.db2.gz OYZYDMWYBZTGKN-UHFFFAOYSA-N 0 0 230.223 2.706 50 5 BFBARN CC(C)COc1cc(F)cc([N+](=O)[O-])c1 ZINC000087799891 188144648 /nfs/dbraw/zinc/14/46/48/188144648.db2.gz BECJMODGSYXUPV-UHFFFAOYSA-N 0 0 213.208 2.769 50 5 BFBARN CC(C)(C)c1noc(-c2ccccc2[N+](=O)[O-])n1 ZINC000075138173 188132802 /nfs/dbraw/zinc/13/28/02/188132802.db2.gz YUAFAJRACUMAGJ-UHFFFAOYSA-N 0 0 247.254 2.942 50 5 BFBARN CC1(C)C[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000022015187 188179024 /nfs/dbraw/zinc/17/90/24/188179024.db2.gz QMLREMSIYSDXLO-JTQLQIEISA-N 0 0 234.255 2.579 50 5 BFBARN CCCCCOC(=O)[C@@H](C)CC[C@@H](C)[N+](=O)[O-] ZINC000045068434 168723673 /nfs/dbraw/zinc/72/36/73/168723673.db2.gz NNDVZLCYXYHVRL-WDEREUQCSA-N 0 0 245.319 2.801 50 5 BFBARN O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2 ZINC000001687565 357133102 /nfs/dbraw/zinc/13/31/02/357133102.db2.gz VFTOHJFKIJLYKN-UHFFFAOYSA-N 0 0 227.219 2.872 50 5 in-vitro BFBARN CC(C)(C)C(=O)COc1cccc([N+](=O)[O-])c1 ZINC000037974501 360878411 /nfs/dbraw/zinc/87/84/11/360878411.db2.gz ZXEDXLRECZMNOU-UHFFFAOYSA-N 0 0 237.255 2.589 50 5 BFBARN O=[N+]([O-])c1c(Cl)ccc2ncccc21 ZINC000011535642 370722733 /nfs/dbraw/zinc/72/27/33/370722733.db2.gz GIMHFTJFCRTQRS-UHFFFAOYSA-N 0 0 208.604 2.796 50 5 BFBARN O=[N+]([O-])c1ccc(NCc2ccccc2)nc1 ZINC000019372697 371137533 /nfs/dbraw/zinc/13/75/33/371137533.db2.gz DPOYSZDFYVXWFW-UHFFFAOYSA-N 0 0 229.239 2.602 50 5 BFBARN O=C(OCc1ccccc1)c1ccc([N+](=O)[O-])o1 ZINC000003232989 371923544 /nfs/dbraw/zinc/92/35/44/371923544.db2.gz YZMDGRGKHFIBLH-UHFFFAOYSA-N 0 0 247.206 2.545 50 5 BFBARN O=C1CCCC[C@@H]1[C@H](C[N+](=O)[O-])c1ccccc1 ZINC000004114272 372143999 /nfs/dbraw/zinc/14/39/99/372143999.db2.gz STOOUUNOLPMRGC-CHWSQXEVSA-N 0 0 247.294 2.806 50 5 BFBARN Cn1c2ccc([N+](=O)[O-])cc2nc1-c1ccco1 ZINC000008701335 372859209 /nfs/dbraw/zinc/85/92/09/372859209.db2.gz YUIMONQONYYCMS-UHFFFAOYSA-N 0 0 243.222 2.742 50 5 BFBARN O=C(Nc1ccc([N+](=O)[O-])cc1)NC1CCCC1 ZINC000072537634 182362425 /nfs/dbraw/zinc/36/24/25/182362425.db2.gz ICZBFICXAPISRD-UHFFFAOYSA-N 0 0 249.270 2.659 50 5 BFBARN O=C(Nc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000000103330 182378361 /nfs/dbraw/zinc/37/83/61/182378361.db2.gz VWIRWLAPFZXYSL-UHFFFAOYSA-N 0 0 242.234 2.847 50 5 BFBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccsc1 ZINC000022590181 182372512 /nfs/dbraw/zinc/37/25/12/182372512.db2.gz NBRHRXBOIPXRCU-UHFFFAOYSA-N 0 0 248.263 2.909 50 5 BFBARN O=[N+]([O-])/C=C/c1c(F)c(F)c(F)c(F)c1F ZINC000002557060 182918059 /nfs/dbraw/zinc/91/80/59/182918059.db2.gz LBBACRWAXVCTNR-OWOJBTEDSA-N 0 0 239.099 2.630 50 5 BFBARN O=[N+]([O-])c1cc(F)c(F)c(C(F)F)c1 ZINC000263624315 182923670 /nfs/dbraw/zinc/92/36/70/182923670.db2.gz PGOPPGBFGSXUDU-UHFFFAOYSA-N 0 0 209.098 2.811 50 5 BFBARN O=[N+]([O-])c1cc(F)ccc1OC(F)(F)F ZINC000034295771 182924293 /nfs/dbraw/zinc/92/42/93/182924293.db2.gz PGISCPIWSHGJJJ-UHFFFAOYSA-N 0 0 225.097 2.633 50 5 BFBARN O=[N+]([O-])c1cc2cccnc2c2ncccc12 ZINC000000057716 182925598 /nfs/dbraw/zinc/92/55/98/182925598.db2.gz PDDBTWXLNJNICS-UHFFFAOYSA-N 0 0 225.207 2.691 50 5 BFBARN O=[N+]([O-])c1cccc(Oc2ccc(CO)cc2)c1 ZINC000038080439 182946859 /nfs/dbraw/zinc/94/68/59/182946859.db2.gz XZTZGVPWRHKWPW-UHFFFAOYSA-N 0 0 245.234 2.879 50 5 BFBARN O=[N+]([O-])c1cccc2c1cccc2[N+](=O)[O-] ZINC000003860994 182947789 /nfs/dbraw/zinc/94/77/89/182947789.db2.gz ZUTCJXFCHHDFJS-UHFFFAOYSA-N 0 0 218.168 2.656 50 5 in-vitro BFBARN O=[N+]([O-])c1ccccc1-c1ccccn1 ZINC000013234640 182948375 /nfs/dbraw/zinc/94/83/75/182948375.db2.gz VCWYADDAXFOQMH-UHFFFAOYSA-N 0 0 200.197 2.657 50 5 BFBARN O=[N+]([O-])c1ccc2[nH]cc(Br)c2c1 ZINC000033426806 182941770 /nfs/dbraw/zinc/94/17/70/182941770.db2.gz LBTWTOYAMQQAKO-UHFFFAOYSA-N 0 0 241.044 2.839 50 5 BFBARN O=c1cc(C(F)F)oc2ccc([N+](=O)[O-])cc12 ZINC000000112316 182992505 /nfs/dbraw/zinc/99/25/05/182992505.db2.gz LROIYUPBFQASGG-UHFFFAOYSA-N 0 0 241.149 2.639 50 5 BFBARN CCCCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000003883515 169028089 /nfs/dbraw/zinc/02/80/89/169028089.db2.gz JJSHJNMZAAFTEH-UHFFFAOYSA-N 0 0 247.254 2.987 50 5 BFBARN OCn1c2ccccc2c2nc3ccccc3nc21 ZINC000028294435 183171653 /nfs/dbraw/zinc/17/16/53/183171653.db2.gz FBJQEGBKPUNZMF-UHFFFAOYSA-N 0 0 249.273 2.688 50 5 BFBARN CCCOc1ccc(/C=C/[N+](=O)[O-])cc1 ZINC000001687852 169316644 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