smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=O)Nc2ccc(OCC(=O)[O-])cc2)ccc1[N+](=O)[O-] ZINC000002868779 209932544 /nfs/dbraw/zinc/93/25/44/209932544.db2.gz BHCIGMMCGICBAR-UHFFFAOYSA-N -1 0 330.296 2.619 50 5 EFBARM O=C([O-])C[C@H](NC(=O)c1ccco1)c1cc([N+](=O)[O-])ccc1Cl ZINC000004686330 304082038 /nfs/dbraw/zinc/08/20/38/304082038.db2.gz ZRUWELAFCDOBPG-NSHDSACASA-N -1 0 338.703 2.787 50 5 EFBARM O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(Cl)c([N+](=O)[O-])c1)C2=O ZINC000005010130 295990751 /nfs/dbraw/zinc/99/07/51/295990751.db2.gz KKDCJFNOYDJTDU-UHFFFAOYSA-N -1 0 346.682 2.747 50 5 EFBARM COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000005041950 201360395 /nfs/dbraw/zinc/36/03/95/201360395.db2.gz QKQVUYKCUCGPID-UHFFFAOYSA-N -1 0 331.284 2.946 50 5 EFBARM COc1ccc(COC(C)=O)c2nc3cccc(C(=O)[O-])c3nc12 ZINC000048524463 202607068 /nfs/dbraw/zinc/60/70/68/202607068.db2.gz XXQNDCJHZDBKOL-UHFFFAOYSA-N -1 0 326.308 2.553 50 5 EFBARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000003841507 201581284 /nfs/dbraw/zinc/58/12/84/201581284.db2.gz RUKBCUZWCLRSJT-OAHLLOKOSA-N -1 0 344.323 2.517 50 5 EFBARM COc1ccc2c(c1OC)C(=O)O[C@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000019702975 212055531 /nfs/dbraw/zinc/05/55/31/212055531.db2.gz LXVNSQCSYPYNDF-CQSZACIVSA-N -1 0 331.280 2.577 50 5 biogenic EFBARM O=C([O-])CCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000003878915 205672156 /nfs/dbraw/zinc/67/21/56/205672156.db2.gz ZBQGZSQEIRVUIW-UHFFFAOYSA-N -1 0 337.210 2.799 50 5 EFBARM O=C([O-])c1cc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)ccc1Cl ZINC000004903585 304225671 /nfs/dbraw/zinc/22/56/71/304225671.db2.gz ITLJICJUYWXNPU-UHFFFAOYSA-N -1 0 346.682 2.747 50 5 EFBARM O=c1[nH]c(C=Cc2ccc(Br)cc2)nc([O-])c1[N+](=O)[O-] ZINC000018212739 304798335 /nfs/dbraw/zinc/79/83/35/304798335.db2.gz XUGRMNSECXVKIV-ZZXKWVIFSA-N -1 0 338.117 2.729 50 5 EFBARM CC(C)(C)OC(=O)N1C[C@H](C(=O)[O-])[C@@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000054965233 472127062 /nfs/dbraw/zinc/12/70/62/472127062.db2.gz PNIVAHKGWKAAIG-OLZOCXBDSA-N -1 0 336.344 2.630 50 5 EFBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1cccc2cccnc21 ZINC000000175212 471330571 /nfs/dbraw/zinc/33/05/71/471330571.db2.gz YCXUFEOBLVZNAP-UHFFFAOYSA-N -1 0 329.337 2.944 50 5 in-vivo EFBARM Cc1ccc2nc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])sc2c1 ZINC000000456728 471362648 /nfs/dbraw/zinc/36/26/48/471362648.db2.gz AOYZFOFCQKQPNW-UHFFFAOYSA-N -1 0 349.393 2.736 50 5 EFBARM COc1ccc(C([O-])=CS(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-] ZINC000000614873 471373326 /nfs/dbraw/zinc/37/33/26/471373326.db2.gz HHENWXDOPOYXHS-UHFFFAOYSA-N -1 0 349.364 2.568 50 5 EFBARM O=C([O-])CCCC(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000002741923 471418507 /nfs/dbraw/zinc/41/85/07/471418507.db2.gz ZOYYSHCYXQGNSB-UHFFFAOYSA-N -1 0 335.341 2.912 50 5 EFBARM Cc1cccc(C(=O)N[C@H](CC(=O)[O-])c2cccc([N+](=O)[O-])c2)c1 ZINC000003623481 471455204 /nfs/dbraw/zinc/45/52/04/471455204.db2.gz KOHPPSZEJGCFQY-OAHLLOKOSA-N -1 0 328.324 2.849 50 5 EFBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(Cl)cc2Cl)[nH]1 ZINC000004011483 471457602 /nfs/dbraw/zinc/45/76/02/471457602.db2.gz JNLJIKYEDOPSIG-DUXPYHPUSA-N -1 0 328.111 2.861 50 5 EFBARM O=[N+]([O-])c1ccccc1S(=O)(=O)NCCCCc1ccccc1 ZINC000004105261 471459707 /nfs/dbraw/zinc/45/97/07/471459707.db2.gz RGHVWNHVBIITMM-UHFFFAOYSA-N -1 0 334.397 2.896 50 5 EFBARM NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N-]c1ccccc1Cl ZINC000004181928 471461567 /nfs/dbraw/zinc/46/15/67/471461567.db2.gz WKNKJJZOWPGJEZ-UHFFFAOYSA-N -1 0 336.691 2.999 50 5 EFBARM O=C([O-])[C@H](Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004517261 471468097 /nfs/dbraw/zinc/46/80/97/471468097.db2.gz HJQHTLAEPSKXQJ-ZDUSSCGKSA-N -1 0 331.284 2.611 50 5 EFBARM O=[N+]([O-])c1nn(-c2ccc(Cl)cc2)[n+]([O-])c1[N-]c1ccc(F)cc1 ZINC000004825887 471475599 /nfs/dbraw/zinc/47/55/99/471475599.db2.gz JJJCIAFOPSYFOF-UHFFFAOYSA-N -1 0 349.709 2.950 50 5 EFBARM O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1[O-])c1ccc(F)cc1 ZINC000004935992 471479066 /nfs/dbraw/zinc/47/90/66/471479066.db2.gz USPLMMSVYKCRII-UHFFFAOYSA-N -1 0 335.316 2.566 50 5 EFBARM O=C([O-])[C@@H](Cc1ccccc1)Nc1sc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000005377260 471502226 /nfs/dbraw/zinc/50/22/26/471502226.db2.gz JQDKTSWFZUFLCP-SECBINFHSA-N -1 0 337.313 2.672 50 5 EFBARM CCOc1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000005475275 471507872 /nfs/dbraw/zinc/50/78/72/471507872.db2.gz BRKSSGXXULWAIT-NWDGAFQWSA-N -1 0 336.344 2.823 50 5 EFBARM Cc1ccc(-n2c(CCn3ccc([N+](=O)[O-])n3)n[n-]c2=S)c(C)c1 ZINC000006626959 471554801 /nfs/dbraw/zinc/55/48/01/471554801.db2.gz RFBFRGWAMHCGAO-UHFFFAOYSA-N -1 0 344.400 2.894 50 5 EFBARM O=c1[nH]c(C=Cc2cccc(C(F)(F)F)c2)nc([O-])c1[N+](=O)[O-] ZINC000009010335 471709891 /nfs/dbraw/zinc/70/98/91/471709891.db2.gz JMMHVQHXMCZGOR-PLNGDYQASA-N -1 0 327.218 2.573 50 5 EFBARM C[C@H]1Oc2ccc([N+](=O)[O-])cc2N(Cc2ccc(C(=O)[O-])cc2)C1=O ZINC000020393140 471989334 /nfs/dbraw/zinc/98/93/34/471989334.db2.gz ICHNTBRDZLOJER-SNVBAGLBSA-N -1 0 342.307 2.607 50 5 EFBARM Cc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2[O-])c1 ZINC000004676489 210244867 /nfs/dbraw/zinc/24/48/67/210244867.db2.gz QIUWQXIQVASFDA-UHFFFAOYSA-N -1 0 331.353 2.736 50 5 EFBARM Cc1ccc(NC(=O)c2c(C(=O)[O-])cccc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000004459945 210195608 /nfs/dbraw/zinc/19/56/08/210195608.db2.gz RUTRIPZHMCLWJH-UHFFFAOYSA-N -1 0 345.267 2.762 50 5 EFBARM CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000036127408 213071403 /nfs/dbraw/zinc/07/14/03/213071403.db2.gz AVKQVEFOZCRINW-YRNVUSSQSA-N -1 0 338.341 2.755 50 5 EFBARM CCCCc1nnc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])s1 ZINC000009096309 211040577 /nfs/dbraw/zinc/04/05/77/211040577.db2.gz WOFHPHURRCBZHU-UHFFFAOYSA-N -1 0 342.402 2.590 50 5 EFBARM O=C([O-])c1cc([N+](=O)[O-])c(NC(=O)C(F)(F)F)cc1C(F)(F)F ZINC000072265925 304227686 /nfs/dbraw/zinc/22/76/86/304227686.db2.gz HQAMJNRQVPUNEE-UHFFFAOYSA-N -1 0 346.139 2.813 50 5 EFBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(Cl)c(Cl)c2)[nH]1 ZINC000005050500 210375713 /nfs/dbraw/zinc/37/57/13/210375713.db2.gz PSBFCQQVNOWSIV-DUXPYHPUSA-N -1 0 328.111 2.861 50 5 EFBARM O=C([O-])c1nn(COc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000002535986 258049811 /nfs/dbraw/zinc/04/98/11/258049811.db2.gz FLVQSVCAGIHLMX-UHFFFAOYSA-N -1 0 331.206 2.545 50 5 EFBARM O=[N+]([O-])c1cc(Br)c([O-])cc1I ZINC000169800541 544854833 /nfs/dbraw/zinc/85/48/33/544854833.db2.gz NIFAMVNAJHAAKX-UHFFFAOYSA-N -1 0 343.902 2.668 50 5 EFBARM COc1ccc([C@@H]2Nc3cc([N+](=O)[O-])ccc3O2)c(C(=O)[O-])c1OC ZINC000004733440 295228208 /nfs/dbraw/zinc/22/82/08/295228208.db2.gz QJEYMAANMSGVRO-OAHLLOKOSA-N -1 0 346.295 2.813 50 5 EFBARM COc1ccccc1Nc1c(C(=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000071195818 295375238 /nfs/dbraw/zinc/37/52/38/295375238.db2.gz VAPCNSINPSIWDZ-UHFFFAOYSA-N -1 0 333.256 2.953 50 5 EFBARM O=C(NC(=S)Nc1cc([N+](=O)[O-])cc(Cl)c1[O-])c1ccco1 ZINC000003151292 471435429 /nfs/dbraw/zinc/43/54/29/471435429.db2.gz VVFHDXNERZCIFH-UHFFFAOYSA-N -1 0 341.732 2.674 50 5 EFBARM CCOc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000005475270 471507735 /nfs/dbraw/zinc/50/77/35/471507735.db2.gz BRKSSGXXULWAIT-VXGBXAGGSA-N -1 0 336.344 2.823 50 5 EFBARM Cc1ccc(OCC(=O)Nc2ccc(C(=O)[O-])cc2)c([N+](=O)[O-])c1 ZINC000008187969 471670020 /nfs/dbraw/zinc/67/00/20/471670020.db2.gz AQEUMITVLAMASN-UHFFFAOYSA-N -1 0 330.296 2.619 50 5 EFBARM O=c1[nH]c(C=Cc2c(Cl)cccc2Cl)nc([O-])c1[N+](=O)[O-] ZINC000013955264 471846864 /nfs/dbraw/zinc/84/68/64/471846864.db2.gz GLOXVSWPXMEYNI-SNAWJCMRSA-N -1 0 328.111 2.861 50 5 EFBARM O=C([O-])c1cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c1 ZINC000258834184 474970261 /nfs/dbraw/zinc/97/02/61/474970261.db2.gz OOBFRXLQUNHXRY-UHFFFAOYSA-N -1 0 330.012 2.954 50 5 EFBARM O=C([O-])C[C@H](NC(=O)Nc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000004685904 210247714 /nfs/dbraw/zinc/24/77/14/210247714.db2.gz XWYPPEXCJAXJDZ-AWEZNQCLSA-N -1 0 329.312 2.932 50 5 EFBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc(F)cc3)o2)[nH]1 ZINC000004501599 210204853 /nfs/dbraw/zinc/20/48/53/210204853.db2.gz NHOBTJZBVMSXED-FNORWQNLSA-N -1 0 343.270 2.953 50 5 EFBARM O=C(Nc1ccc(F)cc1)C([O-])=C1C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000100851810 219108412 /nfs/dbraw/zinc/10/84/12/219108412.db2.gz SLVNMUYCQYJTSF-BUHFOSPRSA-N -1 0 343.270 2.594 50 5 EFBARM CC(C)(C)OC(=O)N1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)[O-])C1 ZINC000004241635 210149950 /nfs/dbraw/zinc/14/99/50/210149950.db2.gz PNIVAHKGWKAAIG-QWHCGFSZSA-N -1 0 336.344 2.630 50 5 EFBARM CC(C)N(c1ccccc1)c1ncnc(NCCC(=O)[O-])c1[N+](=O)[O-] ZINC000004054708 210109166 /nfs/dbraw/zinc/10/91/66/210109166.db2.gz HLLIRWAECHHIGH-UHFFFAOYSA-N -1 0 345.359 2.818 50 5 EFBARM COc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000003878217 210081692 /nfs/dbraw/zinc/08/16/92/210081692.db2.gz AOBNVMGREXGLPU-UHFFFAOYSA-N -1 0 326.305 2.543 50 5 EFBARM O=C([O-])c1ccccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104233707 219363006 /nfs/dbraw/zinc/36/30/06/219363006.db2.gz WGTKBFIDYWKWJS-UHFFFAOYSA-N -1 0 348.227 2.853 50 5 EFBARM COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(=O)[O-])cc1OC ZINC000001065996 209707646 /nfs/dbraw/zinc/70/76/46/209707646.db2.gz SKZRCBVNPOXWQH-UHFFFAOYSA-N -1 0 346.295 2.563 50 5 EFBARM COc1cc(NC(=O)c2ccccc2[N+](=O)[O-])c(C(=O)[O-])cc1OC ZINC000000502180 209637866 /nfs/dbraw/zinc/63/78/66/209637866.db2.gz SATVOEMKDOHZBB-UHFFFAOYSA-N -1 0 346.295 2.563 50 5 EFBARM COc1cccc(Nc2c(C(=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000071195816 215743279 /nfs/dbraw/zinc/74/32/79/215743279.db2.gz NQRNJEKLTYBGEW-UHFFFAOYSA-N -1 0 333.256 2.953 50 5 EFBARM COc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000000099603 209420388 /nfs/dbraw/zinc/42/03/88/209420388.db2.gz UIMKAIASSOFKRI-AWEZNQCLSA-N -1 0 344.323 2.549 50 5 EFBARM COc1cccc(C(=O)N[C@H](CC(=O)[O-])c2cccc([N+](=O)[O-])c2)c1 ZINC000000111574 209428104 /nfs/dbraw/zinc/42/81/04/209428104.db2.gz HDOOBAXIEVZOIJ-OAHLLOKOSA-N -1 0 344.323 2.549 50 5 EFBARM O=C([O-])[C@@H](Cc1ccc(O)cc1)NSc1ccccc1[N+](=O)[O-] ZINC000019797959 212069916 /nfs/dbraw/zinc/06/99/16/212069916.db2.gz VICFQGTUBSTZHS-GFCCVEGCSA-N -1 0 334.353 2.593 50 5 EFBARM O=c1[nH]c(C=Cc2ccc(-c3ccccc3F)o2)nc([O-])c1[N+](=O)[O-] ZINC000012375681 211360488 /nfs/dbraw/zinc/36/04/88/211360488.db2.gz PMALAPWAAHFVJV-SOFGYWHQSA-N -1 0 343.270 2.953 50 5 EFBARM CCOc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000004894098 210314454 /nfs/dbraw/zinc/31/44/54/210314454.db2.gz YXRPEKKZQFSYDN-NEPJUHHUSA-N -1 0 334.328 2.599 50 5 EFBARM O=C([O-])c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000017574343 304264725 /nfs/dbraw/zinc/26/47/25/304264725.db2.gz POECFHVTFLONRY-UHFFFAOYSA-N -1 0 348.227 2.853 50 5 EFBARM CC1(C)[C@]2(C)CC[C@@]1(C(=O)[O-])c1nc3cc([N+](=O)[O-])ccc3nc12 ZINC000000531186 281544548 /nfs/dbraw/zinc/54/45/48/281544548.db2.gz HWUDCJQHSCEQFZ-SJORKVTESA-N -1 0 327.340 2.952 50 5 EFBARM COc1ccc([C@H]2Nc3ccc([N+](=O)[O-])cc3O2)c(C(=O)[O-])c1OC ZINC000005393870 295251243 /nfs/dbraw/zinc/25/12/43/295251243.db2.gz SHJDFBXKFCGOPN-HNNXBMFYSA-N -1 0 346.295 2.813 50 5 EFBARM O=[N+]([O-])c1cc(Br)cc(I)c1[O-] ZINC000082033111 473285520 /nfs/dbraw/zinc/28/55/20/473285520.db2.gz ZPLWKFTUHXNXLL-UHFFFAOYSA-N -1 0 343.902 2.668 50 5 EFBARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000002379262 471407426 /nfs/dbraw/zinc/40/74/26/471407426.db2.gz RUKBCUZWCLRSJT-HNNXBMFYSA-N -1 0 344.323 2.517 50 5 EFBARM Cc1ccc([N+](=O)[O-])cc1NC(=O)c1c(C(=O)[O-])cccc1[N+](=O)[O-] ZINC000002923756 471427285 /nfs/dbraw/zinc/42/72/85/471427285.db2.gz DUZVNHFQMMSBFB-UHFFFAOYSA-N -1 0 345.267 2.762 50 5 EFBARM CC(C)(C)c1nnc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002991866 471430169 /nfs/dbraw/zinc/43/01/69/471430169.db2.gz WIWRVTXHWSPXQY-UHFFFAOYSA-N -1 0 342.402 2.545 50 5 EFBARM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(ncn3C)c2[N+](=O)[O-])cc1 ZINC000003876446 471454790 /nfs/dbraw/zinc/45/47/90/471454790.db2.gz GCNOLVABVFBRPH-UHFFFAOYSA-N -1 0 346.368 2.591 50 5 EFBARM O=C1[N-]C(=O)C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N1 ZINC000018045325 471967614 /nfs/dbraw/zinc/96/76/14/471967614.db2.gz UPERXOCGCBEBOY-UHFFFAOYSA-N -1 0 327.252 2.649 50 5 EFBARM COc1ccccc1Nc1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000670417724 547487140 /nfs/dbraw/zinc/48/71/40/547487140.db2.gz IOSIVJJXEPNUGF-UHFFFAOYSA-N -1 0 333.256 2.953 50 5 EFBARM CC(C)(C)OC(=O)N1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)[O-])C1 ZINC000004241638 210149531 /nfs/dbraw/zinc/14/95/31/210149531.db2.gz GSPFANURARKSQW-QWHCGFSZSA-N -1 0 336.344 2.630 50 5 EFBARM Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000003947410 210094392 /nfs/dbraw/zinc/09/43/92/210094392.db2.gz UEOWDZALSKFUNI-UHFFFAOYSA-N -1 0 337.313 2.612 50 5 EFBARM O=C([O-])C1CCN(c2ccc([N+](=O)[O-])cc2Br)CC1 ZINC000004049754 304042023 /nfs/dbraw/zinc/04/20/23/304042023.db2.gz ZFLLNZBCNFTDJA-UHFFFAOYSA-N -1 0 329.150 2.658 50 5 EFBARM O=C([O-])C[C@H](NC(=O)c1ccccc1F)c1cccc([N+](=O)[O-])c1 ZINC000000100074 209420157 /nfs/dbraw/zinc/42/01/57/209420157.db2.gz VBEXHHPJLOOALZ-AWEZNQCLSA-N -1 0 332.287 2.680 50 5 EFBARM O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)Nc1nc2c(s1)CCCC2 ZINC000002820092 304265494 /nfs/dbraw/zinc/26/54/94/304265494.db2.gz ZZIXXUGCGLCHSZ-UHFFFAOYSA-N -1 0 347.352 2.881 50 5 EFBARM O=[N+]([O-])c1cc(OC(F)(F)F)cc(I)c1[O-] ZINC000096028519 304800965 /nfs/dbraw/zinc/80/09/65/304800965.db2.gz GSKMZBWJOHNCEM-UHFFFAOYSA-N -1 0 349.002 2.804 50 5 EFBARM CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])cc1 ZINC000000613862 471373757 /nfs/dbraw/zinc/37/37/57/471373757.db2.gz WHSKJZCBHCMSKQ-UHFFFAOYSA-N -1 0 349.368 2.662 50 5 EFBARM COc1ccc(C(=O)Nc2cc(C(=O)[O-])ccc2C)cc1[N+](=O)[O-] ZINC000002876506 471426656 /nfs/dbraw/zinc/42/66/56/471426656.db2.gz YMBJKPFQRRGWRE-UHFFFAOYSA-N -1 0 330.296 2.862 50 5 EFBARM O=C([O-])c1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)ccc1O ZINC000003194110 471434913 /nfs/dbraw/zinc/43/49/13/471434913.db2.gz XAPQNTUJSSGQRJ-QPJJXVBHSA-N -1 0 328.280 2.651 50 5 EFBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(C(F)(F)F)cc2)[nH]1 ZINC000004501633 471467102 /nfs/dbraw/zinc/46/71/02/471467102.db2.gz DWZDSROOLHIPKM-ZZXKWVIFSA-N -1 0 327.218 2.573 50 5 EFBARM Cc1cc(NC(=O)/C(Cl)=C(/Cl)C(=O)[O-])c([N+](=O)[O-])cc1C ZINC000005792837 471520880 /nfs/dbraw/zinc/52/08/80/471520880.db2.gz SGVBEYUTOBJSRV-KTKRTIGZSA-N -1 0 333.127 2.924 50 5 EFBARM O=[N+]([O-])c1ccc([O-])c(CSc2nnnn2-c2ccccc2)c1 ZINC000034772752 471991948 /nfs/dbraw/zinc/99/19/48/471991948.db2.gz RTRMUAMTMGCKOT-UHFFFAOYSA-N -1 0 329.341 2.568 50 5 EFBARM O=[N+]([O-])c1ccc(CSC2=Nc3ccccc3S(=O)(=O)[N-]2)cc1 ZINC000009708797 201785830 /nfs/dbraw/zinc/78/58/30/201785830.db2.gz WSXQKFLLOVBBMX-UHFFFAOYSA-N -1 0 349.393 2.998 50 5 EFBARM CN(C)c1ccc(C(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000036020467 202311535 /nfs/dbraw/zinc/31/15/35/202311535.db2.gz MIXZVSXCBHJDAU-UHFFFAOYSA-N -1 0 331.284 2.506 50 5 EFBARM Cc1ccc([N-]c2c([N+](=O)[O-])nn(-c3ccccc3)[n+]2[O-])c(C)c1 ZINC000004758822 201617904 /nfs/dbraw/zinc/61/79/04/201617904.db2.gz JMNHNKIYUIGERQ-UHFFFAOYSA-N -1 0 325.328 2.774 50 5 aggregator EFBARM O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccccc2[N+](=O)[O-])N1 ZINC000000033180 304151021 /nfs/dbraw/zinc/15/10/21/304151021.db2.gz ZKQJJSPFSANANO-GOEBONIOSA-N -1 0 337.335 2.764 50 5 biogenic EFBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000000255563 206221936 /nfs/dbraw/zinc/22/19/36/206221936.db2.gz VDYXERQQRKUAJZ-UHFFFAOYSA-N -1 0 326.305 2.543 50 5 EFBARM CC(C)c1n[n-]/c(=N/C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)s1 ZINC000001838817 471399610 /nfs/dbraw/zinc/39/96/10/471399610.db2.gz NHUXWLRROFBORE-UHFFFAOYSA-N -1 0 326.765 2.897 50 5 EFBARM COc1ccc2ccccc2c1C=Cc1[nH]c(=O)[n-]c(=O)c1[N+](=O)[O-] ZINC000004180418 471461159 /nfs/dbraw/zinc/46/11/59/471461159.db2.gz MZNLIOYOGDKVAO-BQYQJAHWSA-N -1 0 339.307 2.716 50 5 EFBARM O=C([O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1 ZINC000005059662 471485837 /nfs/dbraw/zinc/48/58/37/471485837.db2.gz UORCURAKJUSAHL-HNNXBMFYSA-N -1 0 344.323 2.517 50 5 EFBARM Cc1c(NC(=O)COc2ccccc2[N+](=O)[O-])cccc1C(=O)[O-] ZINC000008215065 471671850 /nfs/dbraw/zinc/67/18/50/471671850.db2.gz BFOFMEMRDUAKOG-UHFFFAOYSA-N -1 0 330.296 2.619 50 5 EFBARM CCC(=O)Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2[O-])cc1 ZINC000013843347 471843831 /nfs/dbraw/zinc/84/38/31/471843831.db2.gz MXWOTKILICIDLY-UHFFFAOYSA-N -1 0 329.312 2.901 50 5 EFBARM O=C1CCCC(=O)C1=C([O-])c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000100014475 472524333 /nfs/dbraw/zinc/52/43/33/472524333.db2.gz OUBCNLGXQFSTLU-UHFFFAOYSA-N -1 0 329.230 2.735 50 5 fda EFBARM O=C(/C=C/c1cccc([N+](=O)[O-])c1)N[C@H](C(=O)[O-])c1ccccc1 ZINC000004738196 210263902 /nfs/dbraw/zinc/26/39/02/210263902.db2.gz LCIYTCHGMLWPSO-SCOAYWHSSA-N -1 0 326.308 2.550 50 5 EFBARM O=C([O-])C[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004599349 210230642 /nfs/dbraw/zinc/23/06/42/210230642.db2.gz GGLUURJRYCGAJJ-CYBMUJFWSA-N -1 0 328.324 2.867 50 5 EFBARM CCc1cccc2c(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])c[nH]c21 ZINC000004501611 210204544 /nfs/dbraw/zinc/20/45/44/210204544.db2.gz HQSRLFVKJNTBJF-VOTSOKGWSA-N -1 0 326.312 2.598 50 5 EFBARM O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000003878497 210082216 /nfs/dbraw/zinc/08/22/16/210082216.db2.gz VPQFHIOTRDEXDO-RMKNXTFCSA-N -1 0 343.364 2.827 50 5 EFBARM COc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000099587 209420050 /nfs/dbraw/zinc/42/00/50/209420050.db2.gz CSBPMMKTHZWMAV-OAHLLOKOSA-N -1 0 344.323 2.549 50 5 EFBARM O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccccc2[N+](=O)[O-])N1 ZINC000000033179 304205679 /nfs/dbraw/zinc/20/56/79/304205679.db2.gz ZKQJJSPFSANANO-GDBMZVCRSA-N -1 0 337.335 2.764 50 5 biogenic EFBARM CCOCCc1nnc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)s1 ZINC000009426419 211082247 /nfs/dbraw/zinc/08/22/47/211082247.db2.gz HGEKXVYDDSRWGF-UHFFFAOYSA-N -1 0 336.373 2.586 50 5 EFBARM O=c1cc(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000003817306 296314279 /nfs/dbraw/zinc/31/42/79/296314279.db2.gz GANFIKBVCOCILH-UHFFFAOYSA-N -1 0 326.268 2.644 50 5 EFBARM Cc1ccc([N-]c2c([N+](=O)[O-])nn(-c3ccccc3)[n+]2[O-])cc1F ZINC000004826801 210289019 /nfs/dbraw/zinc/28/90/19/210289019.db2.gz QJMKEKZFGOZECT-UHFFFAOYSA-N -1 0 329.291 2.605 50 5 EFBARM O=C(CSc1nc2ccccc2[nH]1)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000004755250 210271814 /nfs/dbraw/zinc/27/18/14/210271814.db2.gz XLIIDEAFONGZGT-UHFFFAOYSA-N -1 0 344.352 2.908 50 5 EFBARM O=[N+]([O-])c1cccc(C2=C([O-])c3cc(Cl)ccc3S2(=O)=O)c1 ZINC000071769460 304720506 /nfs/dbraw/zinc/72/05/06/304720506.db2.gz PEQWMIJAHFGDRB-AWEZNQCLSA-N -1 0 337.740 2.960 50 5 EFBARM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2NC(=O)[N-]C2=O)o1 ZINC000000073165 471319981 /nfs/dbraw/zinc/31/99/81/471319981.db2.gz FLANMRDBWBBVOK-YRNVUSSQSA-N -1 0 329.268 2.884 50 5 EFBARM COc1ccc([C@H](CC(=O)[O-])NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000000099596 471323018 /nfs/dbraw/zinc/32/30/18/471323018.db2.gz SVHWGYATCSUPBY-HNNXBMFYSA-N -1 0 344.323 2.549 50 5 EFBARM O=C(Nc1cccc([N+](=O)[O-])c1)c1c(=O)oc2ccccc2c1[O-] ZINC000000187286 471332865 /nfs/dbraw/zinc/33/28/65/471332865.db2.gz FNDIXALEVBRVRC-UHFFFAOYSA-N -1 0 326.264 2.659 50 5 EFBARM Cc1cc(OCC(=O)Nc2ccccc2C(=O)[O-])ccc1[N+](=O)[O-] ZINC000013955071 471845248 /nfs/dbraw/zinc/84/52/48/471845248.db2.gz YBONVQFKRIXBDU-UHFFFAOYSA-N -1 0 330.296 2.619 50 5 EFBARM O=C([O-])c1ccc(CNC(=S)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000017067984 471954151 /nfs/dbraw/zinc/95/41/51/471954151.db2.gz FVQYHQXPXPBCJC-UHFFFAOYSA-N -1 0 331.353 2.780 50 5 EFBARM O=c1[nH]c(C=Cc2ccc(Cl)cc2Cl)nc([O-])c1[N+](=O)[O-] ZINC000033936304 471988140 /nfs/dbraw/zinc/98/81/40/471988140.db2.gz ZVVCKXSOUUNFLV-RQOWECAXSA-N -1 0 328.111 2.861 50 5 EFBARM Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)[O-])ccc1[N+](=O)[O-] ZINC000004187653 210142147 /nfs/dbraw/zinc/14/21/47/210142147.db2.gz MVXQSHBLXPBHNI-UHFFFAOYSA-N -1 0 345.267 2.762 50 5 EFBARM O=C([O-])c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000104233813 219363355 /nfs/dbraw/zinc/36/33/55/219363355.db2.gz IFFWELKVXWIAJA-UHFFFAOYSA-N -1 0 348.227 2.853 50 5 EFBARM COc1ccc([C@@H](CC(=O)[O-])NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000000099593 209420385 /nfs/dbraw/zinc/42/03/85/209420385.db2.gz SVHWGYATCSUPBY-OAHLLOKOSA-N -1 0 344.323 2.549 50 5 EFBARM Cc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)[O-])cc1 ZINC000005002783 210356678 /nfs/dbraw/zinc/35/66/78/210356678.db2.gz BYPKLDODFSDYKL-GDNBJRDFSA-N -1 0 326.308 2.759 50 5 EFBARM Cc1ccc([N+](=O)[O-])cc1-c1ccc([C@@H]2N[C@@H](C(=O)[O-])CS2)o1 ZINC000004974171 210345492 /nfs/dbraw/zinc/34/54/92/210345492.db2.gz FWYBBEHLFYFMNJ-BXUZGUMPSA-N -1 0 334.353 2.951 50 5 EFBARM Cc1ccc(OCC(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])cc1 ZINC000004561298 544420894 /nfs/dbraw/zinc/42/08/94/544420894.db2.gz MTHLTBCNHQXGAX-UHFFFAOYSA-N -1 0 345.380 2.795 50 5 EFBARM COc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3O2)c(C(=O)[O-])c1OC ZINC000005393869 295228219 /nfs/dbraw/zinc/22/82/19/295228219.db2.gz SHJDFBXKFCGOPN-OAHLLOKOSA-N -1 0 346.295 2.813 50 5 EFBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc3ccccc3n2)c1 ZINC000004147995 462628813 /nfs/dbraw/zinc/62/88/13/462628813.db2.gz KOFXWCZKSRXUFD-UHFFFAOYSA-N -1 0 329.337 2.944 50 5 EFBARM Cc1cccnc1[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000006057239 462675955 /nfs/dbraw/zinc/67/59/55/462675955.db2.gz CDSYDFJPIRPLOL-UHFFFAOYSA-N -1 0 327.749 2.752 50 5 EFBARM CCn1cnc2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000005451118 471505749 /nfs/dbraw/zinc/50/57/49/471505749.db2.gz UKEBJRRFYPZXSM-UHFFFAOYSA-N -1 0 346.368 2.765 50 5 EFBARM O=c1[nH]c2c(cc(Cl)cc2[N+](=O)[O-])nc1C=C([O-])c1ccncc1 ZINC000013212138 471821222 /nfs/dbraw/zinc/82/12/22/471821222.db2.gz VRDPYCAXPHNEKZ-UHFFFAOYSA-N -1 0 344.714 2.717 50 5 EFBARM CCOc1ccc(Cl)cc1C=Cc1[nH]c(=O)[n-]c(=O)c1[N+](=O)[O-] ZINC000015009413 471885573 /nfs/dbraw/zinc/88/55/73/471885573.db2.gz XMZDODXUPBDYLM-HWKANZROSA-N -1 0 337.719 2.606 50 5 EFBARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)Nc1ncccc1[N+](=O)[O-] ZINC000004106744 210120595 /nfs/dbraw/zinc/12/05/95/210120595.db2.gz NSZFRCBGVBRVRS-ZDUSSCGKSA-N -1 0 326.312 2.579 50 5 EFBARM Cc1cccc(C(=O)N[C@@H](CC(=O)[O-])c2cccc([N+](=O)[O-])c2)c1 ZINC000003623478 210069168 /nfs/dbraw/zinc/06/91/68/210069168.db2.gz KOHPPSZEJGCFQY-HNNXBMFYSA-N -1 0 328.324 2.849 50 5 EFBARM Cc1cccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)[O-])c1 ZINC000000446778 209605419 /nfs/dbraw/zinc/60/54/19/209605419.db2.gz XROKULWYVKEDCT-XNTDXEJSSA-N -1 0 326.308 2.759 50 5 EFBARM O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccccc2[N+](=O)[O-])N1 ZINC000000033181 304206032 /nfs/dbraw/zinc/20/60/32/304206032.db2.gz ZKQJJSPFSANANO-ZBFHGGJFSA-N -1 0 337.335 2.764 50 5 biogenic EFBARM COc1cc(C([O-])=CS(=O)(=O)c2ccc(C)cc2)ccc1[N+](=O)[O-] ZINC000004776244 294923769 /nfs/dbraw/zinc/92/37/69/294923769.db2.gz QXQOSBKUFAODBW-UHFFFAOYSA-N -1 0 349.364 2.568 50 5 EFBARM COc1ccc([C@H]2Nc3cc([N+](=O)[O-])ccc3O2)c(C(=O)[O-])c1OC ZINC000004733443 295251240 /nfs/dbraw/zinc/25/12/40/295251240.db2.gz QJEYMAANMSGVRO-HNNXBMFYSA-N -1 0 346.295 2.813 50 5 EFBARM O=c1[nH]c(C=Cc2ccc(C(F)(F)F)cc2)nc([O-])c1[N+](=O)[O-] ZINC000009010352 471709741 /nfs/dbraw/zinc/70/97/41/471709741.db2.gz YTXWQXPRWHSMPO-ZZXKWVIFSA-N -1 0 327.218 2.573 50 5 EFBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(Cl)c2Cl)[nH]1 ZINC000015009223 471885376 /nfs/dbraw/zinc/88/53/76/471885376.db2.gz FRRJRPGTKCKPOA-SNAWJCMRSA-N -1 0 328.111 2.861 50 5 EFBARM O=C(/C=C\c1cccs1)NC(=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000016133978 471927055 /nfs/dbraw/zinc/92/70/55/471927055.db2.gz GUIMFLJOFXLEBK-XQRVVYSFSA-N -1 0 349.393 2.888 50 5 EFBARM Cc1nc(C)c(/C([O-])=C/c2nc3ccc([N+](=O)[O-])cc3oc2=O)o1 ZINC000101690604 472550190 /nfs/dbraw/zinc/55/01/90/472550190.db2.gz UAVQRJBGCQUDEZ-SDQBBNPISA-N -1 0 329.268 2.757 50 5 EFBARM Cn1cc(-c2c3cnn(C)c3[nH]c3c2oc2cc(O)cc(=O)c23)cn1 ZINC000409415369 476984008 /nfs/dbraw/zinc/98/40/08/476984008.db2.gz CVLZDNHLTKQYMP-UHFFFAOYSA-N -1 0 335.323 2.679 50 5 EFBARM Cc1ccc(C(=O)N[C@@H](CC(=O)[O-])c2cccc([N+](=O)[O-])c2)cc1 ZINC000005176988 201641866 /nfs/dbraw/zinc/64/18/66/201641866.db2.gz KCKMJXVSHCOFHC-HNNXBMFYSA-N -1 0 328.324 2.849 50 5 EFBARM Cc1cn2c(nc3ccccc3c2=O)nc1Nc1ccccc1C(=O)[O-] ZINC000000445147 302325552 /nfs/dbraw/zinc/32/55/52/302325552.db2.gz AJKVJXBJOOICBS-UHFFFAOYSA-N -1 0 346.346 2.993 50 5 biogenic EFBARM O=c1nc2n(-c3ccc(F)cc3)c3cccc(Cl)c3cc-2c(=O)[n-]1 ZINC000000522010 304819532 /nfs/dbraw/zinc/81/95/32/304819532.db2.gz DSBORGXPAJRSQE-UHFFFAOYSA-N -1 0 341.729 2.971 50 5 EFBARM CC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2C(=O)[O-])cc1 ZINC000000223068 471338101 /nfs/dbraw/zinc/33/81/01/471338101.db2.gz LYCJCGWRLBOZBZ-UHFFFAOYSA-N -1 0 328.280 2.748 50 5 EFBARM O=C([O-])CNc1nc(NCc2ccc(Cl)cc2)ccc1[N+](=O)[O-] ZINC000004106686 471459908 /nfs/dbraw/zinc/45/99/08/471459908.db2.gz VRPQFBIQTRSXNZ-UHFFFAOYSA-N -1 0 336.735 2.752 50 5 EFBARM Cc1c(C(=O)Nc2ccc(C(=O)[O-])cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004181858 471461836 /nfs/dbraw/zinc/46/18/36/471461836.db2.gz QXLOZVWCUFHIGP-UHFFFAOYSA-N -1 0 345.267 2.762 50 5 EFBARM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)[O-])C21CC1 ZINC000004480295 471465804 /nfs/dbraw/zinc/46/58/04/471465804.db2.gz SVGHQQUQVBOFAO-DHMWGJHJSA-N -1 0 342.351 2.755 50 5 EFBARM COc1cc2nc3c4ccccc4n(CC(=O)[O-])c3nc2cc1OC ZINC000004744605 471473694 /nfs/dbraw/zinc/47/36/94/471473694.db2.gz SAJOPMOINVGKFZ-UHFFFAOYSA-N -1 0 337.335 2.840 50 5 EFBARM CCc1ccc([N-]c2c([N+](=O)[O-])nn(-c3ccccc3)[n+]2[O-])cc1 ZINC000004759071 471474018 /nfs/dbraw/zinc/47/40/18/471474018.db2.gz TVDWLDDNBLQLFK-UHFFFAOYSA-N -1 0 325.328 2.720 50 5 aggregator EFBARM Cc1ccc([N+](=O)[O-])cc1-c1ccc([C@@H]2N[C@H](C(=O)[O-])CS2)o1 ZINC000004974169 471481859 /nfs/dbraw/zinc/48/18/59/471481859.db2.gz FWYBBEHLFYFMNJ-SMDDNHRTSA-N -1 0 334.353 2.951 50 5 EFBARM O=C(/C=C\c1ccccc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000016133977 471926399 /nfs/dbraw/zinc/92/63/99/471926399.db2.gz VPQFHIOTRDEXDO-TWGQIWQCSA-N -1 0 343.364 2.827 50 5 EFBARM Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000002923747 715768457 /nfs/dbraw/zinc/76/84/57/715768457.db2.gz HAENBECNMUYTKI-UHFFFAOYSA-N -1 0 345.267 2.762 50 5 EFBARM CC(C)(C)OC(=O)N1C[C@H](C(=O)[O-])[C@@H](c2ccc([N+](=O)[O-])cc2)C1 ZINC000054965231 214260588 /nfs/dbraw/zinc/26/05/88/214260588.db2.gz GSPFANURARKSQW-OLZOCXBDSA-N -1 0 336.344 2.630 50 5 EFBARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004548476 210219295 /nfs/dbraw/zinc/21/92/95/210219295.db2.gz HECPPSJPFUNAAM-UHFFFAOYSA-N -1 0 337.313 2.612 50 5 EFBARM O=C([O-])c1c(C(=O)OCc2ccc([N+](=O)[O-])cc2)cccc1[N+](=O)[O-] ZINC000004175820 210140102 /nfs/dbraw/zinc/14/01/02/210140102.db2.gz KTFWWTJWMANJTR-UHFFFAOYSA-N -1 0 346.251 2.558 50 5 EFBARM CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000004148314 210132657 /nfs/dbraw/zinc/13/26/57/210132657.db2.gz YXFVTZLBIHDFKW-UHFFFAOYSA-N -1 0 349.368 2.662 50 5 EFBARM O=c1[nH]c(C=Cc2cccc(C(F)(F)F)c2)nc([O-])c1[N+](=O)[O-] ZINC000009234825 211056649 /nfs/dbraw/zinc/05/66/49/211056649.db2.gz JMMHVQHXMCZGOR-SNAWJCMRSA-N -1 0 327.218 2.573 50 5 EFBARM O=C([O-])c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000095832041 304227848 /nfs/dbraw/zinc/22/78/48/304227848.db2.gz CXLUUVAWZDNHRL-UHFFFAOYSA-N -1 0 333.212 2.776 50 5 EFBARM COc1cc([N+](=O)[O-])ccc1NC(=O)NCc1ccc(C(=O)[O-])cc1 ZINC000005042028 210372862 /nfs/dbraw/zinc/37/28/62/210372862.db2.gz QZHJKPHVZLNPIG-UHFFFAOYSA-N -1 0 345.311 2.623 50 5 EFBARM Cc1ccc([N+](=O)[O-])cc1-c1ccc([C@H]2N[C@@H](C(=O)[O-])CS2)o1 ZINC000004974172 210344750 /nfs/dbraw/zinc/34/47/50/210344750.db2.gz FWYBBEHLFYFMNJ-RISCZKNCSA-N -1 0 334.353 2.951 50 5 EFBARM CC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1 ZINC000004955091 210339159 /nfs/dbraw/zinc/33/91/59/210339159.db2.gz JNNLQFCXBDUTIM-UHFFFAOYSA-N -1 0 328.280 2.748 50 5 EFBARM CCOc1ccc([N-]c2c([N+](=O)[O-])nn(-c3ccccc3)[n+]2[O-])cc1 ZINC000004758297 210272892 /nfs/dbraw/zinc/27/28/92/210272892.db2.gz LCMAUQJJLHRQGV-UHFFFAOYSA-N -1 0 341.327 2.556 50 5 EFBARM C[C@@H]1Oc2ccc([N+](=O)[O-])cc2N(Cc2ccc(C(=O)[O-])cc2)C1=O ZINC000020393137 297654433 /nfs/dbraw/zinc/65/44/33/297654433.db2.gz ICHNTBRDZLOJER-JTQLQIEISA-N -1 0 342.307 2.607 50 5 EFBARM CC(=O)c1ccc(NC(=O)c2c(C(=O)[O-])cccc2[N+](=O)[O-])cc1 ZINC000000034690 471318601 /nfs/dbraw/zinc/31/86/01/471318601.db2.gz GAQJBULSLBTNGJ-UHFFFAOYSA-N -1 0 328.280 2.748 50 5 EFBARM O=C([O-])C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 ZINC000000116219 471325623 /nfs/dbraw/zinc/32/56/23/471325623.db2.gz AUVURFGUBOYCIC-CQSZACIVSA-N -1 0 332.287 2.680 50 5 EFBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cnc3ccccc3c2)cc1 ZINC000000371769 471351774 /nfs/dbraw/zinc/35/17/74/471351774.db2.gz LKRHMKMFRULZMI-UHFFFAOYSA-N -1 0 329.337 2.944 50 5 EFBARM Cc1ccc(S(=O)(=O)C=C([O-])c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000000566937 471371528 /nfs/dbraw/zinc/37/15/28/471371528.db2.gz MWINDUBGWMFCLA-UHFFFAOYSA-N -1 0 333.365 2.868 50 5 EFBARM O=C([O-])C[C@H](c1cccc([N+](=O)[O-])c1)N1Cc2ccccc2C1=O ZINC000002509225 471409852 /nfs/dbraw/zinc/40/98/52/471409852.db2.gz HTIMNPHZLWCSOW-OAHLLOKOSA-N -1 0 326.308 2.767 50 5 EFBARM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)[O-])C21CC1 ZINC000004480293 471465574 /nfs/dbraw/zinc/46/55/74/471465574.db2.gz SVGHQQUQVBOFAO-OSRDXIQISA-N -1 0 342.351 2.755 50 5 EFBARM Cc1ccc(OCC(=O)Nc2cccc(C(=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000013843286 471843946 /nfs/dbraw/zinc/84/39/46/471843946.db2.gz ZQBQHOBHRNMNER-UHFFFAOYSA-N -1 0 330.296 2.619 50 5 EFBARM O=C([O-])c1cc([N+](=O)[O-])c(I)cc1Cl ZINC000306827749 1258215381 /nfs/dbraw/zinc/21/53/81/1258215381.db2.gz DUERERZUFGVEDU-UHFFFAOYSA-N -1 0 327.461 2.551 50 5 EFBARM O=[N+]([O-])c1cccc(CSC2=Nc3ccccc3S(=O)(=O)[N-]2)c1 ZINC000004329624 210171362 /nfs/dbraw/zinc/17/13/62/210171362.db2.gz CNJNATQWWSRFRE-UHFFFAOYSA-N -1 0 349.393 2.998 50 5 EFBARM O=[N+]([O-])c1ccc([N-]c2c3nonc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000102101264 219186216 /nfs/dbraw/zinc/18/62/16/219186216.db2.gz XZYGZHAIJUMCTI-UHFFFAOYSA-N -1 0 346.215 2.691 50 5 EFBARM CC(=O)c1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000003893877 210084854 /nfs/dbraw/zinc/08/48/54/210084854.db2.gz OQTNPWPOSIRTET-UHFFFAOYSA-N -1 0 334.353 2.907 50 5 EFBARM COc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000000099599 209420430 /nfs/dbraw/zinc/42/04/30/209420430.db2.gz UIMKAIASSOFKRI-CQSZACIVSA-N -1 0 344.323 2.549 50 5 EFBARM O=C([O-])COc1ccc2c(c1)oc(=O)cc2-c1cccc([N+](=O)[O-])c1 ZINC000011865503 211260592 /nfs/dbraw/zinc/26/05/92/211260592.db2.gz GQOWSPHAQCQUFT-UHFFFAOYSA-N -1 0 341.275 2.832 50 5 EFBARM O=C([O-])C[C@@H](c1cccc([N+](=O)[O-])c1)N1Cc2ccccc2C1=O ZINC000008873502 211014501 /nfs/dbraw/zinc/01/45/01/211014501.db2.gz HTIMNPHZLWCSOW-HNNXBMFYSA-N -1 0 326.308 2.767 50 5 EFBARM COc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000003833431 295163964 /nfs/dbraw/zinc/16/39/64/295163964.db2.gz BFFQNTWGQGDMKD-UHFFFAOYSA-N -1 0 326.305 2.543 50 5 EFBARM O=C1c2ccccc2C(=O)N1Cc1cc(Cl)c([O-])c([N+](=O)[O-])c1 ZINC000000106804 304721665 /nfs/dbraw/zinc/72/16/65/304721665.db2.gz YLGRPJXMEIXCFZ-UHFFFAOYSA-N -1 0 332.699 2.750 50 5 EFBARM COc1cccc(C(=O)N[C@@H](CC(=O)[O-])c2cccc([N+](=O)[O-])c2)c1 ZINC000000111570 471324915 /nfs/dbraw/zinc/32/49/15/471324915.db2.gz HDOOBAXIEVZOIJ-HNNXBMFYSA-N -1 0 344.323 2.549 50 5 EFBARM O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1 ZINC000000284250 471343950 /nfs/dbraw/zinc/34/39/50/471343950.db2.gz ACTSYSYEGYKYCS-UHFFFAOYSA-N -1 0 329.337 2.944 50 5 EFBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2O)cc1 ZINC000000313082 471346651 /nfs/dbraw/zinc/34/66/51/471346651.db2.gz MNLPPKCNYSFLRZ-UHFFFAOYSA-N -1 0 328.733 2.755 50 5 EFBARM O=C([O-])c1ccccc1Nc1ccn2c(n1)nc1ccccc1c2=O ZINC000000338332 471349525 /nfs/dbraw/zinc/34/95/25/471349525.db2.gz HOSTXHKWYSIHAN-UHFFFAOYSA-N -1 0 332.319 2.685 50 5 in-vitro EFBARM COc1ccc(C(=O)Nc2cccc(C(=O)[O-])c2C)cc1[N+](=O)[O-] ZINC000000621047 471375116 /nfs/dbraw/zinc/37/51/16/471375116.db2.gz NZYHPZQEKKLQIP-UHFFFAOYSA-N -1 0 330.296 2.862 50 5 EFBARM Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001602976 471393715 /nfs/dbraw/zinc/39/37/15/471393715.db2.gz RTZPAZZTEDUMKK-UHFFFAOYSA-N -1 0 337.313 2.612 50 5 EFBARM O=C([O-])c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O ZINC000003192114 471435061 /nfs/dbraw/zinc/43/50/61/471435061.db2.gz NTGYBEQOYLXQPT-UHFFFAOYSA-N -1 0 336.687 2.904 50 5 EFBARM CC(=O)Nc1ccc(-c2ccc([N-]S(C)(=O)=O)c([N+](=O)[O-])c2)cc1 ZINC000005186377 471490885 /nfs/dbraw/zinc/49/08/85/471490885.db2.gz LGYGOBQYSLPENI-UHFFFAOYSA-N -1 0 349.368 2.592 50 5 EFBARM Cc1ccc(C)c(-n2c(CCn3ccc([N+](=O)[O-])n3)n[n-]c2=S)c1 ZINC000006912383 471578636 /nfs/dbraw/zinc/57/86/36/471578636.db2.gz UWGODXITETYNAU-UHFFFAOYSA-N -1 0 344.400 2.894 50 5 EFBARM CCOC(=O)c1ccc([N-]c2ncc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000003879137 210084042 /nfs/dbraw/zinc/08/40/42/210084042.db2.gz FQSBELGQFVOVMI-UHFFFAOYSA-N -1 0 332.272 2.818 50 5 EFBARM O=C([O-])c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1O ZINC000003195809 209976177 /nfs/dbraw/zinc/97/61/77/209976177.db2.gz BWHMGZFZTAZKEM-UHFFFAOYSA-N -1 0 336.687 2.904 50 5 EFBARM O=C([O-])[C@H](Cc1ccc(O)cc1)NSc1ccccc1[N+](=O)[O-] ZINC000019797961 212069641 /nfs/dbraw/zinc/06/96/41/212069641.db2.gz VICFQGTUBSTZHS-LBPRGKRZSA-N -1 0 334.353 2.593 50 5 EFBARM COc1ccc2c(c1OC)C(=O)O[C@@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000019702973 212056048 /nfs/dbraw/zinc/05/60/48/212056048.db2.gz LXVNSQCSYPYNDF-AWEZNQCLSA-N -1 0 331.280 2.577 50 5 biogenic EFBARM O=[N+]([O-])c1ccc([O-])cc1CN1CCN(Cc2ccccc2)CC1 ZINC000019609083 212051536 /nfs/dbraw/zinc/05/15/36/212051536.db2.gz MNFAGPWYBNXTMM-UHFFFAOYSA-N -1 0 327.384 2.618 50 5 EFBARM O=C(Nc1ccc([N+](=O)[O-])cc1[O-])c1ccc(Br)o1 ZINC000005065654 284317100 /nfs/dbraw/zinc/31/71/00/284317100.db2.gz VWPYJWLIQWALPA-UHFFFAOYSA-N -1 0 327.090 2.908 50 5 EFBARM CCOCCc1nnc(NC(=O)c2cccc(C)c2[N+](=O)[O-])s1 ZINC000009426420 211082363 /nfs/dbraw/zinc/08/23/63/211082363.db2.gz OUIJOGMWNQWRGG-UHFFFAOYSA-N -1 0 336.373 2.586 50 5 EFBARM CC(C)COc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1 ZINC000005041616 210371379 /nfs/dbraw/zinc/37/13/79/210371379.db2.gz GBVXXHIXDAOYGO-VMPITWQZSA-N -1 0 331.328 2.589 50 5 EFBARM COc1cc2c(cc1OC)CN(Cc1ccc([O-])c([N+](=O)[O-])c1)CC2 ZINC000004986611 210351098 /nfs/dbraw/zinc/35/10/98/210351098.db2.gz HWLMCFZFSNGSDZ-UHFFFAOYSA-N -1 0 344.367 2.876 50 5 EFBARM CCOc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000004894099 210314995 /nfs/dbraw/zinc/31/49/95/210314995.db2.gz YXRPEKKZQFSYDN-RYUDHWBXSA-N -1 0 334.328 2.599 50 5 EFBARM O=C([O-])c1ccccc1-n1ncc2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] ZINC000004524364 304266898 /nfs/dbraw/zinc/26/68/98/304266898.db2.gz YCSFNAICJWHYEP-UHFFFAOYSA-N -1 0 328.240 2.540 50 5 EFBARM COc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000099591 471322649 /nfs/dbraw/zinc/32/26/49/471322649.db2.gz CSBPMMKTHZWMAV-HNNXBMFYSA-N -1 0 344.323 2.549 50 5 EFBARM CC(=O)Nc1cccc(NC(=O)c2c(C(=O)[O-])cccc2[N+](=O)[O-])c1 ZINC000000190978 471332046 /nfs/dbraw/zinc/33/20/46/471332046.db2.gz ITAVBTLSOKJNNK-UHFFFAOYSA-N -1 0 343.295 2.504 50 5 EFBARM COc1cc(CN2CCN(c3ccccc3)CC2)cc([N+](=O)[O-])c1[O-] ZINC000003879206 471456060 /nfs/dbraw/zinc/45/60/60/471456060.db2.gz PEDYYYBJKXTZER-UHFFFAOYSA-N -1 0 343.383 2.631 50 5 EFBARM O=C([O-])[C@H](Cc1ccccc1)Nc1sc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000005369339 471502554 /nfs/dbraw/zinc/50/25/54/471502554.db2.gz JQDKTSWFZUFLCP-VIFPVBQESA-N -1 0 337.313 2.672 50 5 EFBARM O=[N+]([O-])c1cccc([N-]c2c3nonc3c([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000100251646 472526666 /nfs/dbraw/zinc/52/66/66/472526666.db2.gz AHAHPQRWDNPSAG-UHFFFAOYSA-N -1 0 346.215 2.691 50 5 EFBARM O=[N+]([O-])c1cccc(C2=C([O-])c3cc(Cl)ccc3S2(=O)=O)c1 ZINC000071769459 472562973 /nfs/dbraw/zinc/56/29/73/472562973.db2.gz PEQWMIJAHFGDRB-CQSZACIVSA-N -1 0 337.740 2.960 50 5 EFBARM O=[N+]([O-])c1cc(CN2CCN(c3ccccc3F)CC2)ccc1[O-] ZINC000004980243 717469111 /nfs/dbraw/zinc/46/91/11/717469111.db2.gz HSEUUTOEHRHZIB-UHFFFAOYSA-N -1 0 331.347 2.762 50 5 EFBARM COc1cccc(/C=C/c2onc(C)c2[N+](=O)[O-])c1OCC(=O)[O-] ZINC000004776062 201617711 /nfs/dbraw/zinc/61/77/11/201617711.db2.gz NBBNPXWZSTZATL-VOTSOKGWSA-N -1 0 334.284 2.534 50 5 EFBARM O=C([O-])c1cc([N+](=O)[O-])ccc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000004619260 304228259 /nfs/dbraw/zinc/22/82/59/304228259.db2.gz POZJUSGJNFFZFM-UHFFFAOYSA-N -1 0 341.728 2.779 50 5 EFBARM CC(=O)c1ccc([N-]c2c3nonc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000004016548 544420596 /nfs/dbraw/zinc/42/05/96/544420596.db2.gz BDDCSNOTPKSANT-UHFFFAOYSA-N -1 0 343.255 2.985 50 5 EFBARM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccccc2[N+](=O)[O-])c2nonc21 ZINC000102101259 304801184 /nfs/dbraw/zinc/80/11/84/304801184.db2.gz SMBRGBOLTKYCKG-UHFFFAOYSA-N -1 0 346.215 2.691 50 5 EFBARM O=c1nc2n(-c3ccc(F)cc3)c3cc(Cl)ccc3cc-2c(=O)[n-]1 ZINC000000521574 304819296 /nfs/dbraw/zinc/81/92/96/304819296.db2.gz DWCUOJUYLPMHNE-UHFFFAOYSA-N -1 0 341.729 2.971 50 5 EFBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2nc3c(s2)CCCC3)c1 ZINC000005344319 462656174 /nfs/dbraw/zinc/65/61/74/462656174.db2.gz ZNUOMGUPATXIFP-UHFFFAOYSA-N -1 0 339.398 2.731 50 5 EFBARM O=C([O-])C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 ZINC000000116224 471325291 /nfs/dbraw/zinc/32/52/91/471325291.db2.gz AUVURFGUBOYCIC-AWEZNQCLSA-N -1 0 332.287 2.680 50 5 EFBARM Cc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)[O-])cc1 ZINC000000230550 471338854 /nfs/dbraw/zinc/33/88/54/471338854.db2.gz BYPKLDODFSDYKL-XNTDXEJSSA-N -1 0 326.308 2.759 50 5 EFBARM CCn1cc([N+](=O)[O-])c(C(=O)[N-]c2c(F)c(F)cc(F)c2F)n1 ZINC000000356075 471350559 /nfs/dbraw/zinc/35/05/59/471350559.db2.gz GEROZZPSCIZJOF-UHFFFAOYSA-N -1 0 332.213 2.620 50 5 EFBARM O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2cccc3cccnc32)cc1 ZINC000003877219 471454882 /nfs/dbraw/zinc/45/48/82/471454882.db2.gz LDSZMVZOUJLXLX-UHFFFAOYSA-N -1 0 329.337 2.944 50 5 EFBARM O=C([O-])[C@@H](Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004517263 471467960 /nfs/dbraw/zinc/46/79/60/471467960.db2.gz HJQHTLAEPSKXQJ-CYBMUJFWSA-N -1 0 331.284 2.611 50 5 EFBARM COc1ccccc1N1CCN(Cc2ccc([O-])c([N+](=O)[O-])c2)CC1 ZINC000004639275 471470636 /nfs/dbraw/zinc/47/06/36/471470636.db2.gz DLAZZMNIQIPAFK-UHFFFAOYSA-N -1 0 343.383 2.631 50 5 EFBARM O=C(/C=C/c1cccc([N+](=O)[O-])c1)N[C@@H](C(=O)[O-])c1ccccc1 ZINC000004738197 471473712 /nfs/dbraw/zinc/47/37/12/471473712.db2.gz LCIYTCHGMLWPSO-ZNFPLGDCSA-N -1 0 326.308 2.550 50 5 EFBARM CCOc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000004894103 471478102 /nfs/dbraw/zinc/47/81/02/471478102.db2.gz YXRPEKKZQFSYDN-NWDGAFQWSA-N -1 0 334.328 2.599 50 5 EFBARM O=C1C(=Cc2cc([N+](=O)[O-])ccc2[O-])NC(=S)N1c1ccccc1 ZINC000004955073 471480155 /nfs/dbraw/zinc/48/01/55/471480155.db2.gz HBKDIINMVXTTNE-LCYFTJDESA-N -1 0 341.348 2.563 50 5 EFBARM Cc1ccc(C(=O)N[C@H](CC(=O)[O-])c2cccc([N+](=O)[O-])c2)cc1 ZINC000005176992 471489490 /nfs/dbraw/zinc/48/94/90/471489490.db2.gz KCKMJXVSHCOFHC-OAHLLOKOSA-N -1 0 328.324 2.849 50 5 EFBARM O=[N+]([O-])c1c([O-])c(I)ccc1Br ZINC000098211032 472524483 /nfs/dbraw/zinc/52/44/83/472524483.db2.gz PPNIQLLCNJCINK-UHFFFAOYSA-N -1 0 343.902 2.668 50 5 EFBARM CC(=O)Nc1ccc(C(=O)[O-])c([N+](=O)[O-])c1OCc1ccccc1 ZINC000669369659 547449958 /nfs/dbraw/zinc/44/99/58/547449958.db2.gz FKGIADPYTSIXLG-UHFFFAOYSA-N -1 0 330.296 2.830 50 5 EFBARM O=C(N=C([O-])Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000015636070 1312275003 /nfs/dbraw/zinc/27/50/03/1312275003.db2.gz DNHRZGRLOABUIY-UHFFFAOYSA-N -1 0 326.523 2.613 50 5 EFBARM COc1ccc(-c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])s3)o2)cc1 ZINC000004329955 210173238 /nfs/dbraw/zinc/17/32/38/210173238.db2.gz SGWYTEAPYSAXJN-UHFFFAOYSA-N -1 0 346.324 2.967 50 5 EFBARM COc1ccccc1[N-]c1c2nonc2c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004017569 210101902 /nfs/dbraw/zinc/10/19/02/210101902.db2.gz XYTRBVAZSKYGBX-UHFFFAOYSA-N -1 0 331.244 2.791 50 5 EFBARM O=c1nc2n(Cc3ccccc3)c3cccc(Cl)c3cc-2c(=O)[n-]1 ZINC000000428962 209595352 /nfs/dbraw/zinc/59/53/52/209595352.db2.gz IUNQGWHTYNMKIY-UHFFFAOYSA-N -1 0 337.766 2.891 50 5 EFBARM O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccccc2[N+](=O)[O-])N1 ZINC000000033182 304151479 /nfs/dbraw/zinc/15/14/79/304151479.db2.gz ZKQJJSPFSANANO-HOCLYGCPSA-N -1 0 337.335 2.764 50 5 biogenic EFBARM COc1cc2c3c(c1)c1oc(=O)cc([O-])c1c(=O)n3C(C)(C)C=C2C ZINC000004776142 295043624 /nfs/dbraw/zinc/04/36/24/295043624.db2.gz BKKMDFFZULPGNJ-UHFFFAOYSA-N -1 0 339.347 2.974 50 5 EFBARM O=C([O-])C[C@@H](NC(=O)c1ccccc1F)c1cccc([N+](=O)[O-])c1 ZINC000000100081 471323479 /nfs/dbraw/zinc/32/34/79/471323479.db2.gz VBEXHHPJLOOALZ-CQSZACIVSA-N -1 0 332.287 2.680 50 5 EFBARM Cc1cccc2sc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])nc21 ZINC000002865404 471424861 /nfs/dbraw/zinc/42/48/61/471424861.db2.gz LNQVPCFFDPPAEY-UHFFFAOYSA-N -1 0 349.393 2.736 50 5 EFBARM CCCCN(CCCC)S(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000005309090 471498756 /nfs/dbraw/zinc/49/87/56/471498756.db2.gz CDCNQFUEFQMIBQ-UHFFFAOYSA-N -1 0 330.406 2.891 50 5 EFBARM CCOc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000005475268 471508183 /nfs/dbraw/zinc/50/81/83/471508183.db2.gz BRKSSGXXULWAIT-NEPJUHHUSA-N -1 0 336.344 2.823 50 5 EFBARM COc1cc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1F ZINC000188571355 474130015 /nfs/dbraw/zinc/13/00/15/474130015.db2.gz LFKKICDIILBWLC-UHFFFAOYSA-N -1 0 326.305 2.543 50 5 EFBARM COc1cccc(-c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])s3)o2)c1 ZINC000004276044 210158658 /nfs/dbraw/zinc/15/86/58/210158658.db2.gz KTMCMGNFGCTELC-UHFFFAOYSA-N -1 0 346.324 2.967 50 5 EFBARM COc1ccccc1-c1nnc([N-]C(=O)c2ccc([N+](=O)[O-])s2)o1 ZINC000004276002 210158078 /nfs/dbraw/zinc/15/80/78/210158078.db2.gz YLNZQECTPZOKJU-UHFFFAOYSA-N -1 0 346.324 2.967 50 5 EFBARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2[N+](=O)[O-])cc1 ZINC000003876503 210082770 /nfs/dbraw/zinc/08/27/70/210082770.db2.gz PICJCGOKVOXRKK-UHFFFAOYSA-N -1 0 349.368 2.662 50 5 EFBARM O=C(/C=C/c1cccs1)NC(=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000003878498 210082239 /nfs/dbraw/zinc/08/22/39/210082239.db2.gz GUIMFLJOFXLEBK-GQCTYLIASA-N -1 0 349.393 2.888 50 5 EFBARM O=C([O-])C[C@@H](NC(=O)c1ccco1)c1cc([N+](=O)[O-])ccc1Cl ZINC000004686331 304074327 /nfs/dbraw/zinc/07/43/27/304074327.db2.gz ZRUWELAFCDOBPG-LLVKDONJSA-N -1 0 338.703 2.787 50 5 EFBARM O=C([O-])C[C@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004599348 304081534 /nfs/dbraw/zinc/08/15/34/304081534.db2.gz GGLUURJRYCGAJJ-ZDUSSCGKSA-N -1 0 328.324 2.867 50 5 EFBARM COc1ccc(COc2cc([N+](=O)[O-])c(C(=O)[O-])cc2OC)cc1 ZINC000215768562 241144598 /nfs/dbraw/zinc/14/45/98/241144598.db2.gz HIVYTFMZOHFGAN-UHFFFAOYSA-N -1 0 333.296 2.889 50 5 EFBARM COc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1cc(F)ccc1F ZINC000017071798 211953392 /nfs/dbraw/zinc/95/33/92/211953392.db2.gz PCUHHOJFKZNAAE-UHFFFAOYSA-N -1 0 344.295 2.682 50 5 EFBARM O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2O)c1 ZINC000007778061 210844155 /nfs/dbraw/zinc/84/41/55/210844155.db2.gz GUELQNXSKKHDAU-UHFFFAOYSA-N -1 0 328.733 2.755 50 5 EFBARM O=C([O-])c1ccc(CNC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000005041737 210372006 /nfs/dbraw/zinc/37/20/06/210372006.db2.gz SMPTVCLORGKULD-UHFFFAOYSA-N -1 0 331.353 2.780 50 5 EFBARM Cc1ccc([N+](=O)[O-])cc1-c1ccc([C@H]2N[C@H](C(=O)[O-])CS2)o1 ZINC000004974170 210345048 /nfs/dbraw/zinc/34/50/48/210345048.db2.gz FWYBBEHLFYFMNJ-FZMZJTMJSA-N -1 0 334.353 2.951 50 5 EFBARM O=C([O-])CNc1ccc(NC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1 ZINC000001741717 471397060 /nfs/dbraw/zinc/39/70/60/471397060.db2.gz VTWWMRPKCQYRCS-UHFFFAOYSA-N -1 0 348.290 2.874 50 5 EFBARM O=C([O-])CCCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000002102509 471401637 /nfs/dbraw/zinc/40/16/37/471401637.db2.gz XIDKJXMAZDFIMG-UHFFFAOYSA-N -1 0 335.341 2.912 50 5 EFBARM CCOc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000005475274 471508311 /nfs/dbraw/zinc/50/83/11/471508311.db2.gz BRKSSGXXULWAIT-RYUDHWBXSA-N -1 0 336.344 2.823 50 5 EFBARM O=C([O-])[C@H](Cc1ccccc1)Nc1ccc2nsnc2c1[N+](=O)[O-] ZINC000006755235 471566840 /nfs/dbraw/zinc/56/68/40/471566840.db2.gz PZCNGBXYCROJMA-LBPRGKRZSA-N -1 0 344.352 2.707 50 5 EFBARM Cc1ccc(OCC(=O)Nc2ccccc2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000008187975 471670265 /nfs/dbraw/zinc/67/02/65/471670265.db2.gz VCFRPSGLRVVGOP-UHFFFAOYSA-N -1 0 330.296 2.619 50 5 EFBARM Cc1cccc2sc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc21 ZINC000017072547 471955985 /nfs/dbraw/zinc/95/59/85/471955985.db2.gz ZKVRXBXPUUTBLG-UHFFFAOYSA-N -1 0 349.393 2.736 50 5 EFBARM O=C([O-])C[C@@H](NC(=O)Nc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000004685905 210247952 /nfs/dbraw/zinc/24/79/52/210247952.db2.gz XWYPPEXCJAXJDZ-CQSZACIVSA-N -1 0 329.312 2.932 50 5 EFBARM Cc1c(Br)c([N+](=O)[O-])nn1Cc1cccc(C(=O)[O-])c1 ZINC000004646560 210237172 /nfs/dbraw/zinc/23/71/72/210237172.db2.gz YGWFRWZYIZTTIQ-UHFFFAOYSA-N -1 0 340.133 2.609 50 5 EFBARM O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1ccc(Br)o1 ZINC000035062859 213007047 /nfs/dbraw/zinc/00/70/47/213007047.db2.gz YVKCYBXOBZEPCJ-UHFFFAOYSA-N -1 0 327.090 2.908 50 5 EFBARM COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)[O-])cc1OC ZINC000000062951 209395981 /nfs/dbraw/zinc/39/59/81/209395981.db2.gz OHWMQOYCSYCMFU-UHFFFAOYSA-N -1 0 346.295 2.563 50 5 biogenic EFBARM N=C1NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3[O-])o2)S1 ZINC000023128326 212352740 /nfs/dbraw/zinc/35/27/40/212352740.db2.gz XYLXSFPFVTYSKB-SDQBBNPISA-N -1 0 331.309 2.699 50 5 EFBARM Cc1ccccc1Nc1nc(=O)[n-]c(Nc2ccc([N+](=O)[O-])cc2)n1 ZINC000009310370 211065485 /nfs/dbraw/zinc/06/54/85/211065485.db2.gz OULVDDSSPMIALI-UHFFFAOYSA-N -1 0 338.327 2.869 50 5 EFBARM O=C([O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1 ZINC000005059663 210378728 /nfs/dbraw/zinc/37/87/28/210378728.db2.gz UORCURAKJUSAHL-OAHLLOKOSA-N -1 0 344.323 2.517 50 5 EFBARM CCOc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000004894102 210315030 /nfs/dbraw/zinc/31/50/30/210315030.db2.gz YXRPEKKZQFSYDN-VXGBXAGGSA-N -1 0 334.328 2.599 50 5 EFBARM O=C([O-])c1cc(O)ccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000004855643 210302257 /nfs/dbraw/zinc/30/22/57/210302257.db2.gz NNNLMUIBLCXPQN-QPJJXVBHSA-N -1 0 328.280 2.651 50 5 EFBARM CCOc1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1C(=O)[O-] ZINC000004844888 210297836 /nfs/dbraw/zinc/29/78/36/210297836.db2.gz HKVSTSXBFCLMLH-UHFFFAOYSA-N -1 0 330.296 2.944 50 5 EFBARM O=[N+]([O-])c1cc(I)cc(Br)c1[O-] ZINC000169800546 304800978 /nfs/dbraw/zinc/80/09/78/304800978.db2.gz GWLUBOLLAVRTNJ-UHFFFAOYSA-N -1 0 343.902 2.668 50 5 EFBARM Cc1c(Br)c([N+](=O)[O-])nn1Cc1ccc(C(=O)[O-])cc1 ZINC000000368984 471352088 /nfs/dbraw/zinc/35/20/88/471352088.db2.gz ZYVASGYPTDFROL-UHFFFAOYSA-N -1 0 340.133 2.609 50 5 EFBARM O=c1nc2n(Cc3ccccc3)c3cc(Cl)ccc3cc-2c(=O)[n-]1 ZINC000000538815 471369793 /nfs/dbraw/zinc/36/97/93/471369793.db2.gz AGLGWOKBZMIXRM-UHFFFAOYSA-N -1 0 337.766 2.891 50 5 EFBARM O=C([O-])c1cc(O)ccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000002950206 471428517 /nfs/dbraw/zinc/42/85/17/471428517.db2.gz DAZJNKGUDVHJLN-FPYGCLRLSA-N -1 0 328.280 2.651 50 5 EFBARM O=c1[nH]c2c(cc(Cl)cc2[N+](=O)[O-])nc1C=C([O-])c1cccnc1 ZINC000013212141 471821211 /nfs/dbraw/zinc/82/12/11/471821211.db2.gz KMURYGRKQIUZRD-UHFFFAOYSA-N -1 0 344.714 2.717 50 5 EFBARM O=C(CCc1ccccc1)NC(=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000034887942 471992697 /nfs/dbraw/zinc/99/26/97/471992697.db2.gz KWFKNDPXTKXGHH-UHFFFAOYSA-N -1 0 345.380 2.746 50 5 EFBARM O=C(Nc1cc([N+](=O)[O-])ccc1[O-])Nc1cc([N+](=O)[O-])ccc1F ZINC000025691140 472108140 /nfs/dbraw/zinc/10/81/40/472108140.db2.gz XPEVLVMYRUJBJC-UHFFFAOYSA-N -1 0 336.235 2.992 50 5 EFBARM O=[N+]([O-])c1c([O-])c(Br)ccc1I ZINC000575691720 1251381641 /nfs/dbraw/zinc/38/16/41/1251381641.db2.gz GKJINVDWCZOYNF-UHFFFAOYSA-N -1 0 343.902 2.668 50 5 EFBARM