smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N2C[C@@H](C(=O)Nc3cccc4ccccc43)CC2=O)cc1[N+](=O)[O-] ZINC000007928502 817962424 /nfs/dbraw/zinc/96/24/24/817962424.db2.gz QZHWIKVSKAFDER-INIZCTEOSA-N 0 0 389.411 4.048 40 5 GIBBRN Cc1nn(C)c(C)c1Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000008273546 818027786 /nfs/dbraw/zinc/02/77/86/818027786.db2.gz UBEHUNRRCNTTKD-UHFFFAOYSA-N 0 0 398.850 4.442 40 5 GIBBRN COc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1[N+](=O)[O-] ZINC000018835732 818578860 /nfs/dbraw/zinc/57/88/60/818578860.db2.gz ZLROVDCLDMIEER-UHFFFAOYSA-N 0 0 388.383 4.399 40 5 GIBBRN CCOC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1Cl ZINC000020051050 818611820 /nfs/dbraw/zinc/61/18/20/818611820.db2.gz KYVJEYHTFRUYHQ-UHFFFAOYSA-N 0 0 383.187 4.331 40 5 GIBBRN COc1ccc(S[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1OC ZINC000020482098 818623047 /nfs/dbraw/zinc/62/30/47/818623047.db2.gz APLWYTYWGPRQCH-GFCCVEGCSA-N 0 0 376.434 4.040 40 5 GIBBRN CCCn1nc(NC(=O)c2cccc([N+](=O)[O-])c2)c2cc3cc(C)ccc3nc21 ZINC000021596585 818711315 /nfs/dbraw/zinc/71/13/15/818711315.db2.gz BWBSQOIGFRWUFU-UHFFFAOYSA-N 0 0 389.415 4.463 40 5 GIBBRN CCn1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)c2cc3ccc(C)cc3nc21 ZINC000021595103 818711350 /nfs/dbraw/zinc/71/13/50/818711350.db2.gz GFGVGBDIMRIPOM-UHFFFAOYSA-N 0 0 375.388 4.073 40 5 GIBBRN Cc1cccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000033859503 821060619 /nfs/dbraw/zinc/06/06/19/821060619.db2.gz SSIFAVJZOUQPDK-UHFFFAOYSA-N 0 0 381.413 4.290 40 5 GIBBRN CCOc1ccccc1-c1nnc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1 ZINC000060512581 823536712 /nfs/dbraw/zinc/53/67/12/823536712.db2.gz FNZKQVFTMUOEBS-UHFFFAOYSA-N 0 0 388.361 4.103 40 5 GIBBRN Cc1c(NC(=O)C(C)(C)Oc2ccc(Br)cc2)cccc1[N+](=O)[O-] ZINC000057313706 230936860 /nfs/dbraw/zinc/93/68/60/230936860.db2.gz DGZVIFBKOXIKTI-UHFFFAOYSA-N 0 0 393.237 4.462 40 5 GIBBRN Cc1c(C(=O)NCCSCc2c(F)cccc2Cl)cccc1[N+](=O)[O-] ZINC000409022974 231148599 /nfs/dbraw/zinc/14/85/99/231148599.db2.gz AYOAEPMYWBZRKW-UHFFFAOYSA-N 0 0 382.844 4.359 40 5 GIBBRN COc1ccc([N+](=O)[O-])cc1/C=C1/SC(=O)N(c2cccc(Cl)c2)C1=O ZINC000409201462 231179655 /nfs/dbraw/zinc/17/96/55/231179655.db2.gz NFWGRPGLYWIWDO-OVCLIPMQSA-N 0 0 390.804 4.498 40 5 GIBBRN O=[N+]([O-])c1ccc(Cl)c(-c2ncnn2-c2ccc(Br)cc2)c1 ZINC000005864305 204154677 /nfs/dbraw/zinc/15/46/77/204154677.db2.gz GXBSASZWPFXDPF-UHFFFAOYSA-N 0 0 379.601 4.258 40 5 GIBBRN O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1NC(=O)c1ccccc1F ZINC000008295263 204270461 /nfs/dbraw/zinc/27/04/61/204270461.db2.gz CBKVPMRERDJCBM-UHFFFAOYSA-N 0 0 379.347 4.239 40 5 GIBBRN Cc1ccccc1[C@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1ccccc1 ZINC000020104645 204700757 /nfs/dbraw/zinc/70/07/57/204700757.db2.gz SYOHMNBASWWIMU-OAQYLSRUSA-N 0 0 396.468 4.280 40 5 GIBBRN C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000039858253 205044231 /nfs/dbraw/zinc/04/42/31/205044231.db2.gz MQAQHHVMCYWQBY-VIFPVBQESA-N 0 0 399.628 4.417 40 5 GIBBRN CCc1cc([N+](=O)[O-])cc(C)c1NC(=O)c1ccc(OC)c(Br)c1 ZINC000072228724 205319013 /nfs/dbraw/zinc/31/90/13/205319013.db2.gz TVZLAFSIFPBVOY-UHFFFAOYSA-N 0 0 393.237 4.489 40 5 GIBBRN CCN(CC)c1cc(NC(=O)c2cccc(OC)c2)c(Cl)cc1[N+](=O)[O-] ZINC000072229567 205319374 /nfs/dbraw/zinc/31/93/74/205319374.db2.gz NUKOPVLBHWCXJM-UHFFFAOYSA-N 0 0 377.828 4.355 40 5 GIBBRN CN(C)c1cc(NC(=O)c2ccccc2Br)c(Cl)cc1[N+](=O)[O-] ZINC000072229254 205319587 /nfs/dbraw/zinc/31/95/87/205319587.db2.gz NNQQZIJMHITEBV-UHFFFAOYSA-N 0 0 398.644 4.329 40 5 GIBBRN O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1Cl ZINC000016014414 205903787 /nfs/dbraw/zinc/90/37/87/205903787.db2.gz KZQUQFNFKAFDQD-UHFFFAOYSA-N 0 0 387.823 4.127 40 5 GIBBRN CCCOc1ccccc1CCCNC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000218124058 205945130 /nfs/dbraw/zinc/94/51/30/205945130.db2.gz ZVLFCVTZBZGZMH-UHFFFAOYSA-N 0 0 376.840 4.400 40 5 GIBBRN CCCOc1ccccc1CCCNC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000218119661 205946438 /nfs/dbraw/zinc/94/64/38/205946438.db2.gz ZKCZPRQAFWJZIY-UHFFFAOYSA-N 0 0 376.840 4.400 40 5 GIBBRN CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000222811373 205988513 /nfs/dbraw/zinc/98/85/13/205988513.db2.gz WCXNEZWPQUOMMJ-OALUTQOASA-N 0 0 394.456 4.242 40 5 GIBBRN CCN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224786846 206026957 /nfs/dbraw/zinc/02/69/57/206026957.db2.gz QAEUEODBEZMXLC-UHFFFAOYSA-N 0 0 389.260 4.425 40 5 GIBBRN CCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225088027 206036020 /nfs/dbraw/zinc/03/60/20/206036020.db2.gz CXLVXGKPDHYJEA-UHFFFAOYSA-N 0 0 388.367 4.137 40 5 GIBBRN CCN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225036241 206033673 /nfs/dbraw/zinc/03/36/73/206033673.db2.gz WCWQEKVOZXFLDF-UHFFFAOYSA-N 0 0 375.233 4.117 40 5 GIBBRN CC(C)n1c(=O)sc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)ccc21 ZINC000225132738 206038393 /nfs/dbraw/zinc/03/83/93/206038393.db2.gz PFBBEDKSNBIUAM-UHFFFAOYSA-N 0 0 391.836 4.458 40 5 GIBBRN CCCCOC(=O)c1cc(Cl)c(Sc2n[nH]c(CC)n2)c([N+](=O)[O-])c1 ZINC000070462510 206209074 /nfs/dbraw/zinc/20/90/74/206209074.db2.gz SPVCEDYGBBCTSF-UHFFFAOYSA-N 0 0 384.845 4.037 40 5 GIBBRN COc1ccc([C@@H](C[N+](=O)[O-])c2c[nH]c3ccccc32)cc1Br ZINC000408567651 533129857 /nfs/dbraw/zinc/12/98/57/533129857.db2.gz HBQWQJJJZOBJDP-CQSZACIVSA-N 0 0 375.222 4.348 40 5 GIBBRN COC(=O)c1ccc(NC(=S)Nc2cc3cccnc3c3ncccc23)cc1 ZINC000409326485 534222660 /nfs/dbraw/zinc/22/26/60/534222660.db2.gz KTULFPYLFJTRMG-UHFFFAOYSA-N 0 0 388.452 4.379 40 5 GIBBRN S=C(Nc1cc2ccncc2c2ncccc12)N1CCN(c2ccccc2)CC1 ZINC000408976770 534458777 /nfs/dbraw/zinc/45/87/77/534458777.db2.gz SBQLZWVCCSPFOM-UHFFFAOYSA-N 0 0 399.523 4.302 40 5 GIBBRN O=C1N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1C1CCCCC1 ZINC000409085992 534780614 /nfs/dbraw/zinc/78/06/14/534780614.db2.gz PMRXNINQIVJNNJ-ATVHPVEESA-N 0 0 381.388 4.080 40 5 GIBBRN CCOc1cc(Br)c(/C=C/c2onc(C)c2[N+](=O)[O-])cc1OC ZINC000408542157 528201585 /nfs/dbraw/zinc/20/15/85/528201585.db2.gz HPEDUGRVDMPQLJ-AATRIKPKSA-N 0 0 383.198 4.231 40 5 GIBBRN CCOc1ccccc1-c1nc(Sc2ccc([N+](=O)[O-])cc2C(C)=O)n[nH]1 ZINC000408582050 528701122 /nfs/dbraw/zinc/70/11/22/528701122.db2.gz LLFSAYDGLFSDAO-UHFFFAOYSA-N 0 0 384.417 4.132 40 5 GIBBRN CCC(=O)Nc1ccc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1 ZINC000000851900 570294501 /nfs/dbraw/zinc/29/45/01/570294501.db2.gz VUHHAYGTLYGTFL-UHFFFAOYSA-N 0 0 379.372 4.456 40 5 GIBBRN O=C(COC(=O)c1ccc(Oc2ccccc2)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000003385170 570300017 /nfs/dbraw/zinc/30/00/17/570300017.db2.gz TXPBXIJCPWAKNB-UHFFFAOYSA-N 0 0 392.367 4.183 40 5 GIBBRN COc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3C)n2)cc1OC ZINC000016006520 570304740 /nfs/dbraw/zinc/30/47/40/570304740.db2.gz SDUIAHXYNIPPEA-UHFFFAOYSA-N 0 0 399.428 4.296 40 5 GIBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccc(Br)cc1 ZINC000004836709 570306620 /nfs/dbraw/zinc/30/66/20/570306620.db2.gz HIXXPEMPIZFEOL-UHFFFAOYSA-N 0 0 381.251 4.397 40 5 GIBBRN Cc1cc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)ccc1[N+](=O)[O-] ZINC000014376703 570309512 /nfs/dbraw/zinc/30/95/12/570309512.db2.gz MMRDWDPETUVPOC-UHFFFAOYSA-N 0 0 384.373 4.187 40 5 GIBBRN Cc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000001691741 570335833 /nfs/dbraw/zinc/33/58/33/570335833.db2.gz MMKIJBVECMMXGN-UHFFFAOYSA-N 0 0 382.441 4.299 40 5 GIBBRN Cc1c(Cl)cccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000003514258 570341772 /nfs/dbraw/zinc/34/17/72/570341772.db2.gz DBKYFSMJQWVPKD-UHFFFAOYSA-N 0 0 383.187 4.006 40 5 GIBBRN CC[C@@H](C)c1ccccc1NC(=S)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000006243115 570350146 /nfs/dbraw/zinc/35/01/46/570350146.db2.gz GCOOMPKSAVJQFS-GFCCVEGCSA-N 0 0 387.461 4.244 40 5 GIBBRN CC[C@H](C)c1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000004895715 570357077 /nfs/dbraw/zinc/35/70/77/570357077.db2.gz ZHTHZHPHMPYZFI-HNNXBMFYSA-N 0 0 383.448 4.197 40 5 GIBBRN Cc1cc(=O)oc2cc(OCc3ccc(Br)cc3)c([N+](=O)[O-])cc12 ZINC000001789758 570425144 /nfs/dbraw/zinc/42/51/44/570425144.db2.gz RSOKCVRJECYONK-UHFFFAOYSA-N 0 0 390.189 4.351 40 5 GIBBRN Cc1ccccc1[C@@H]1N[C@@H](c2ccccc2C)[C@@H]([N+](=O)[O-])C(C)(C)[C@H]1[N+](=O)[O-] ZINC000033928499 570506998 /nfs/dbraw/zinc/50/69/98/570506998.db2.gz BYFACTYMSQYNAL-LWYYNNOASA-N 0 0 383.448 4.006 40 5 GIBBRN CCC(C)(C)c1ccc(OC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000007929180 817962877 /nfs/dbraw/zinc/96/28/77/817962877.db2.gz GANCDFYPQPHIRD-HNNXBMFYSA-N 0 0 396.443 4.241 40 5 GIBBRN Cc1nn(C)c(C)c1Cc1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000008273390 818027763 /nfs/dbraw/zinc/02/77/63/818027763.db2.gz SDPXLGXSUJXDJZ-FMIVXFBMSA-N 0 0 390.443 4.188 40 5 GIBBRN C[C@@H](NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)c1ccc(C(C)(C)C)cc1 ZINC000020453723 818622056 /nfs/dbraw/zinc/62/20/56/818622056.db2.gz DBBUZLQXIWYBHQ-CQSZACIVSA-N 0 0 376.478 4.073 40 5 GIBBRN Cc1ccccc1[C@H](NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000020459181 818622309 /nfs/dbraw/zinc/62/23/09/818622309.db2.gz UQLJKMIMPDBPOD-OAQYLSRUSA-N 0 0 396.468 4.112 40 5 GIBBRN CC(C)c1ccc(-n2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3n2)cc1 ZINC000020610565 818627121 /nfs/dbraw/zinc/62/71/21/818627121.db2.gz HOMKHBHPAVJRFW-UHFFFAOYSA-N 0 0 391.387 4.297 40 5 GIBBRN CC(C)(C)NC(=O)c1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000059288928 823489952 /nfs/dbraw/zinc/48/99/52/823489952.db2.gz ATTMBAYLSIVLQV-UHFFFAOYSA-N 0 0 375.812 4.029 40 5 GIBBRN Cc1nnc(S[C@H](C[N+](=O)[O-])c2ccc(F)cc2)n1-c1ccc(Cl)cc1 ZINC000408572006 231065432 /nfs/dbraw/zinc/06/54/32/231065432.db2.gz QJAZNRSIFAMWHV-MRXNPFEDSA-N 0 0 392.843 4.478 40 5 GIBBRN Cc1ccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1 ZINC000408620364 231082845 /nfs/dbraw/zinc/08/28/45/231082845.db2.gz ILORXTCPDKDCGO-UHFFFAOYSA-N 0 0 398.488 4.020 40 5 GIBBRN O=Cc1ccc(Sc2nnc(COc3ccc(Cl)cc3)o2)c([N+](=O)[O-])c1 ZINC000409384437 231198260 /nfs/dbraw/zinc/19/82/60/231198260.db2.gz BUUGAESQQZUKHV-UHFFFAOYSA-N 0 0 391.792 4.174 40 5 GIBBRN CC(C)[C@H](CO)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2)n1 ZINC000329015865 203770637 /nfs/dbraw/zinc/77/06/37/203770637.db2.gz NCWXNYZBJMWKNX-IBGZPJMESA-N 0 0 393.447 4.224 40 5 GIBBRN O=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)Nc1nc2ccc(F)cc2s1 ZINC000001840360 203921614 /nfs/dbraw/zinc/92/16/14/203921614.db2.gz PWGNDMYNYNZVDY-QHHAFSJGSA-N 0 0 377.784 4.071 40 5 GIBBRN CCN(CC)C(=O)CSc1ncnc2c3cc4ccccc4nc3sc21 ZINC000035313354 204167380 /nfs/dbraw/zinc/16/73/80/204167380.db2.gz FQGFNKUAARCCSI-UHFFFAOYSA-N 0 0 382.514 4.353 40 5 GIBBRN Nc1c2ccc(-c3cccnc3)nc2sc1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000006898551 204223014 /nfs/dbraw/zinc/22/30/14/204223014.db2.gz OBCGCZIAEQMENA-UHFFFAOYSA-N 0 0 376.397 4.080 40 5 GIBBRN CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1cccc(C)c1 ZINC000009592894 204316768 /nfs/dbraw/zinc/31/67/68/204316768.db2.gz PQGXODHWTNVZSD-UHFFFAOYSA-N 0 0 382.445 4.157 40 5 GIBBRN O=C(CN(Cc1ccccc1)Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000017076776 204604639 /nfs/dbraw/zinc/60/46/39/204604639.db2.gz ZNGBKDQYJVMFIB-UHFFFAOYSA-N 0 0 375.428 4.236 40 5 GIBBRN Cc1cccc([C@@H]2N[C@@H](c3cccc(C)c3)[C@@H]([N+](=O)[O-])C(C)(C)[C@@H]2[N+](=O)[O-])c1 ZINC000019995683 204694626 /nfs/dbraw/zinc/69/46/26/204694626.db2.gz OGCYJIVSWQMNJB-VNTMZGSJSA-N 0 0 383.448 4.006 40 5 GIBBRN C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000039858254 205043894 /nfs/dbraw/zinc/04/38/94/205043894.db2.gz MQAQHHVMCYWQBY-SECBINFHSA-N 0 0 399.628 4.417 40 5 GIBBRN Cc1ccccc1[C@@H](NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1 ZINC000044903192 205089733 /nfs/dbraw/zinc/08/97/33/205089733.db2.gz CKVRITJTKDEASL-NRFANRHFSA-N 0 0 396.468 4.280 40 5 GIBBRN Cc1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1[N+](=O)[O-] ZINC000014376488 205896511 /nfs/dbraw/zinc/89/65/11/205896511.db2.gz QYSUKUZIOKKBIA-UHFFFAOYSA-N 0 0 384.373 4.187 40 5 GIBBRN CCCCOC(=O)c1ccc2nc(NC(=O)c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000020411459 205919464 /nfs/dbraw/zinc/91/94/64/205919464.db2.gz HQQCASIMYUCJOE-UHFFFAOYSA-N 0 0 399.428 4.414 40 5 GIBBRN CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000224841960 206028711 /nfs/dbraw/zinc/02/87/11/206028711.db2.gz GPYXYYBFXLTDFU-LJQANCHMSA-N 0 0 384.432 4.278 40 5 GIBBRN CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(SC)cc1 ZINC000224995738 206032107 /nfs/dbraw/zinc/03/21/07/206032107.db2.gz ACIXACJWUKOZDQ-UHFFFAOYSA-N 0 0 386.882 4.185 40 5 GIBBRN Cc1ccc(NC(=O)c2cnn3c2nccc3-c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000002797907 206212896 /nfs/dbraw/zinc/21/28/96/206212896.db2.gz UTAFTLLJQPQSLV-UHFFFAOYSA-N 0 0 387.399 4.174 40 5 GIBBRN COc1ccc2nc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)sc2c1 ZINC000028838464 533352123 /nfs/dbraw/zinc/35/21/23/533352123.db2.gz RGIVDNSHSKVLID-UHFFFAOYSA-N 0 0 398.444 4.066 40 5 GIBBRN S=C(Nc1cc2cccnc2c2cccnc12)N1CCN(c2ccccc2)CC1 ZINC000408974802 534458698 /nfs/dbraw/zinc/45/86/98/534458698.db2.gz HAMRAWGBAWRHLG-UHFFFAOYSA-N 0 0 399.523 4.302 40 5 GIBBRN CCCCOC(=O)c1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1 ZINC000020411468 528566478 /nfs/dbraw/zinc/56/64/78/528566478.db2.gz YKHDGSPEAWDRMS-UHFFFAOYSA-N 0 0 389.389 4.007 40 5 GIBBRN CCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O ZINC000409068324 528953536 /nfs/dbraw/zinc/95/35/36/528953536.db2.gz QYHRZRLEEYELME-GZTJUZNOSA-N 0 0 384.413 4.230 40 5 GIBBRN CCCCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1 ZINC000006026267 535093130 /nfs/dbraw/zinc/09/31/30/535093130.db2.gz PHAFMEXGEHWRAT-UHFFFAOYSA-N 0 0 383.448 4.026 40 5 GIBBRN O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000014003333 570270625 /nfs/dbraw/zinc/27/06/25/570270625.db2.gz LUAOXCOIZCMUOR-UHFFFAOYSA-N 0 0 399.790 4.024 40 5 GIBBRN CC[C@H](C)c1ccccc1NC(=S)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000006243432 570350563 /nfs/dbraw/zinc/35/05/63/570350563.db2.gz GCOOMPKSAVJQFS-LBPRGKRZSA-N 0 0 387.461 4.244 40 5 GIBBRN COc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1 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4.460 40 5 GIBBRN CCOc1ccccc1N(CC(=O)c1ccc([N+](=O)[O-])cc1)C1=NCCCS1 ZINC000004618758 204058620 /nfs/dbraw/zinc/05/86/20/204058620.db2.gz IGXMTAXLMXBLKG-UHFFFAOYSA-N 0 0 399.472 4.176 40 5 GIBBRN O=C(N/C(=C/c1ccccc1[N+](=O)[O-])c1nc2ccccc2[nH]1)c1ccccc1 ZINC000005606748 204142414 /nfs/dbraw/zinc/14/24/14/204142414.db2.gz UKWPZVCJZGIJFG-XMHGGMMESA-N 0 0 384.395 4.399 40 5 GIBBRN COc1cc(OCC(=O)Nc2ccc(Nc3ccccc3)cc2)ccc1[N+](=O)[O-] ZINC000022259456 204778685 /nfs/dbraw/zinc/77/86/85/204778685.db2.gz YNXLGTKYGNJVBK-UHFFFAOYSA-N 0 0 393.399 4.365 40 5 GIBBRN O=c1c2cnc3nc4ccccc4n3c2ccn1-c1cccc(Cl)c1Cl ZINC000022607835 204784576 /nfs/dbraw/zinc/78/45/76/204784576.db2.gz QCVQZMJHGUWRMV-UHFFFAOYSA-N 0 0 381.222 4.493 40 5 GIBBRN Cn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1ccc(Cl)cc1Cl ZINC000102946312 205814743 /nfs/dbraw/zinc/81/47/43/205814743.db2.gz LKBNVOICCSCTRW-SDXDJHTJSA-N 0 0 382.228 4.196 40 5 GIBBRN Cc1cc(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)ccc1Cl ZINC000005679987 205817684 /nfs/dbraw/zinc/81/76/84/205817684.db2.gz ISIWTZNYBGBXRE-UHFFFAOYSA-N 0 0 377.809 4.184 40 5 GIBBRN O=[N+]([O-])c1ccc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)nc1 ZINC000223975770 206010867 /nfs/dbraw/zinc/01/08/67/206010867.db2.gz FEEMCXYKZGWOQF-UHFFFAOYSA-N 0 0 390.896 4.442 40 5 GIBBRN CCN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224775989 206026880 /nfs/dbraw/zinc/02/68/80/206026880.db2.gz CYMIPKDQIPGCRD-UHFFFAOYSA-N 0 0 389.260 4.425 40 5 GIBBRN CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225006306 206032513 /nfs/dbraw/zinc/03/25/13/206032513.db2.gz CFZCCXHCUIBMJJ-UHFFFAOYSA-N 0 0 394.758 4.092 40 5 GIBBRN CCN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225036583 206034785 /nfs/dbraw/zinc/03/47/85/206034785.db2.gz RDOIPOLYWANDOJ-UHFFFAOYSA-N 0 0 375.233 4.117 40 5 GIBBRN O=C(COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000005513245 206215943 /nfs/dbraw/zinc/21/59/43/206215943.db2.gz CZZAPYSYHDUSGV-UHFFFAOYSA-N 0 0 398.596 4.050 40 5 GIBBRN COc1ccc(N(CC(=O)c2cccc([N+](=O)[O-])c2)C2=NCCCCC2)cc1 ZINC000007275548 206221835 /nfs/dbraw/zinc/22/18/35/206221835.db2.gz FBQIEIWHEWIDSX-UHFFFAOYSA-N 0 0 381.432 4.265 40 5 GIBBRN COc1ccc(/C=C2/N=C(C34CC5CC(CC(C5)C3)C4)OC2=O)cc1[N+](=O)[O-] ZINC000408977164 533240308 /nfs/dbraw/zinc/24/03/08/533240308.db2.gz VQYBPPPHTLGDPI-FRKPEAEDSA-N 0 0 382.416 4.116 40 5 GIBBRN COc1c(F)c(F)c(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(F)c1F ZINC000408621125 533427897 /nfs/dbraw/zinc/42/78/97/533427897.db2.gz JULLITHXQUVGOW-UHFFFAOYSA-N 0 0 378.665 4.066 40 5 GIBBRN C[C@H]1C[C@H](C)CN(c2ccc(C(=O)c3ccc([N+](=O)[O-])cc3)cc2[N+](=O)[O-])C1 ZINC000004993985 136194410 /nfs/dbraw/zinc/19/44/10/136194410.db2.gz IRJFGSFNGNNAIC-KBPBESRZSA-N 0 0 383.404 4.216 40 5 GIBBRN CCCNC(=O)CSc1ncnc2c3cc4ccc(C)cc4nc3sc21 ZINC000004898288 517586513 /nfs/dbraw/zinc/58/65/13/517586513.db2.gz LZDRBJIAFJKZDD-UHFFFAOYSA-N 0 0 382.514 4.319 40 5 GIBBRN S=C(Nc1ccccc1)Nc1ccc2nc3cc4c(cc3nc2c1)OCCO4 ZINC000408996437 534458434 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GIBBRN CCOC(=O)c1cccc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000014291408 570882061 /nfs/dbraw/zinc/88/20/61/570882061.db2.gz WVRMDSWPTARWDI-UHFFFAOYSA-N 0 0 380.356 4.284 40 5 GIBBRN COc1ccc(Cl)cc1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000014463134 570892574 /nfs/dbraw/zinc/89/25/74/570892574.db2.gz NATBUZADPQTDMI-UHFFFAOYSA-N 0 0 375.812 4.109 40 5 GIBBRN Cc1nn(C)c(C)c1Cc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000017077358 570926196 /nfs/dbraw/zinc/92/61/96/570926196.db2.gz DFRZUGFOZBWNHR-UHFFFAOYSA-N 0 0 378.432 4.097 40 5 GIBBRN O=c1c2c(cc([N+](=O)[O-])cc2OCC(F)(F)F)sn1-c1ccc(F)cc1 ZINC000001430604 571002654 /nfs/dbraw/zinc/00/26/54/571002654.db2.gz NASVRHSQKZVPSG-UHFFFAOYSA-N 0 0 388.298 4.041 40 5 GIBBRN COc1cc(C)c([C@@H](C)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1C(C)C ZINC000223306106 571002711 /nfs/dbraw/zinc/00/27/11/571002711.db2.gz UMEIORKSCQPSLV-CQSZACIVSA-N 0 0 392.477 4.075 40 5 GIBBRN COc1cc(C)c([C@H](C)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1C(C)C 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GUPXNBBDFZVCDH-UHFFFAOYSA-N 0 0 391.250 4.435 40 5 GIBBRN Cc1cc(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc(C)c1Cl ZINC000017080037 230897758 /nfs/dbraw/zinc/89/77/58/230897758.db2.gz DDTSUDVPIJHNIL-UHFFFAOYSA-N 0 0 391.836 4.492 40 5 GIBBRN Cc1ccc(-n2nc(C(=O)Nc3cccc([N+](=O)[O-])c3)nc2-c2ccccc2)cc1 ZINC000408696027 231096114 /nfs/dbraw/zinc/09/61/14/231096114.db2.gz VFKDDKDONHVSLY-UHFFFAOYSA-N 0 0 399.410 4.403 40 5 GIBBRN O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1cccc([N+](=O)[O-])c1 ZINC000005660066 204144925 /nfs/dbraw/zinc/14/49/25/204144925.db2.gz IVMXOLYDIDDUCB-FNORWQNLSA-N 0 0 396.255 4.428 40 5 GIBBRN COc1ccc(-c2ccnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000005675974 204145292 /nfs/dbraw/zinc/14/52/92/204145292.db2.gz QHLBCLIAPUUUJN-UHFFFAOYSA-N 0 0 381.413 4.035 40 5 GIBBRN Cc1c(NC(=O)[C@H](C)Oc2ccc(Br)cc2)cccc1[N+](=O)[O-] ZINC000008266545 204267923 /nfs/dbraw/zinc/26/79/23/204267923.db2.gz FITIDYFHUXRUOL-NSHDSACASA-N 0 0 379.210 4.072 40 5 GIBBRN CC(C)Oc1ccc(CCCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000013669350 204500904 /nfs/dbraw/zinc/50/09/04/204500904.db2.gz XXWRWDDIBPVHJP-UHFFFAOYSA-N 0 0 376.840 4.398 40 5 GIBBRN O=c1c2cnc3nc4ccccc4n3c2ccn1-c1ccc(C(F)(F)F)cc1 ZINC000022607799 204784643 /nfs/dbraw/zinc/78/46/43/204784643.db2.gz LXRGEOMYEJGIAW-UHFFFAOYSA-N 0 0 380.329 4.205 40 5 GIBBRN CCOC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1 ZINC000044848605 205088308 /nfs/dbraw/zinc/08/83/08/205088308.db2.gz NPGRAVDEJCLVDR-UHFFFAOYSA-N 0 0 383.187 4.331 40 5 GIBBRN COc1ccc(C(=O)Nc2c(C)cc([N+](=O)[O-])cc2C)cc1Br ZINC000072228721 205319475 /nfs/dbraw/zinc/31/94/75/205319475.db2.gz QRMPPLPMMDIWTP-UHFFFAOYSA-N 0 0 379.210 4.235 40 5 GIBBRN CCCOc1ccccc1CCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000217872021 205942345 /nfs/dbraw/zinc/94/23/45/205942345.db2.gz MIRCJNGEZPILIF-UHFFFAOYSA-N 0 0 376.840 4.400 40 5 GIBBRN CCN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225003081 206032723 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Cc1ccc(-c2nn(CC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)c(=S)o2)cc1 ZINC000409150105 534222840 /nfs/dbraw/zinc/22/28/40/534222840.db2.gz AFPWIHAWQWIKQC-UHFFFAOYSA-N 0 0 384.417 4.036 40 5 GIBBRN CCOc1cc(CNc2cccc([N+](=O)[O-])c2)cc(Br)c1OC ZINC000408553734 528287024 /nfs/dbraw/zinc/28/70/24/528287024.db2.gz BOTAWCIQDDFVHZ-UHFFFAOYSA-N 0 0 381.226 4.377 40 5 GIBBRN CCOc1cccc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c1 ZINC000106743208 528627468 /nfs/dbraw/zinc/62/74/68/528627468.db2.gz NBMFUDCJMIKUAZ-BOPFTXTBSA-N 0 0 384.413 4.230 40 5 GIBBRN CC[C@H](C)c1ccccc1OC(=O)[C@H]1CC(=O)N(c2ccc(C)c([N+](=O)[O-])c2)C1 ZINC000408662979 529275604 /nfs/dbraw/zinc/27/56/04/529275604.db2.gz NCISVPCULZZWLO-HOCLYGCPSA-N 0 0 396.443 4.375 40 5 GIBBRN CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1F ZINC000057312916 570356032 /nfs/dbraw/zinc/35/60/32/570356032.db2.gz ONPDJANZENWLMY-UHFFFAOYSA-N 0 0 397.200 4.293 40 5 GIBBRN Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000057315585 570360457 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4.024 40 5 GIBBRN CCOC(=O)c1cccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1 ZINC000014291405 570881976 /nfs/dbraw/zinc/88/19/76/570881976.db2.gz DCAAAVGZYFENBJ-UHFFFAOYSA-N 0 0 380.356 4.284 40 5 GIBBRN CC(C)OC(=O)c1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1 ZINC000014421611 570892290 /nfs/dbraw/zinc/89/22/90/570892290.db2.gz AZGBMCBYKJSTKG-UHFFFAOYSA-N 0 0 397.431 4.013 40 5 GIBBRN O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(Br)o1 ZINC000001284937 570954064 /nfs/dbraw/zinc/95/40/64/570954064.db2.gz ULNWJIMODQJDEP-UHFFFAOYSA-N 0 0 394.206 4.326 40 5 GIBBRN CCN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224938720 571006139 /nfs/dbraw/zinc/00/61/39/571006139.db2.gz LKYGWVAXGWZOBU-UHFFFAOYSA-N 0 0 375.233 4.117 40 5 GIBBRN Cc1cccc(NC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000007758763 571031650 /nfs/dbraw/zinc/03/16/50/571031650.db2.gz SDOYBRQKYBMUSQ-UHFFFAOYSA-N 0 0 375.384 4.408 40 5 GIBBRN COc1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1[N+](=O)[O-] ZINC000007797122 817917625 /nfs/dbraw/zinc/91/76/25/817917625.db2.gz HWURJNQWWYVKKZ-UHFFFAOYSA-N 0 0 381.413 4.078 40 5 GIBBRN COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000019162238 818585849 /nfs/dbraw/zinc/58/58/49/818585849.db2.gz NQOOWFAOZZIRCE-FPYGCLRLSA-N 0 0 391.221 4.326 40 5 GIBBRN Cc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1[N+](=O)[O-] ZINC000059332121 823492106 /nfs/dbraw/zinc/49/21/06/823492106.db2.gz GQIJUHVFEFVWKS-UHFFFAOYSA-N 0 0 381.432 4.218 40 5 GIBBRN COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000033664035 821058550 /nfs/dbraw/zinc/05/85/50/821058550.db2.gz QPTDKJXMWZOTOK-UHFFFAOYSA-N 0 0 383.316 4.024 40 5 GIBBRN O=C(CCC(=O)OCc1ccc(Cl)c(Cl)c1)Nc1ccc([N+](=O)[O-])cc1 ZINC000033716058 821059477 /nfs/dbraw/zinc/05/94/77/821059477.db2.gz LHYUSQWWRITUON-UHFFFAOYSA-N 0 0 397.214 4.364 40 5 GIBBRN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(Cl)c1 ZINC000038757318 821100417 /nfs/dbraw/zinc/10/04/17/821100417.db2.gz SRMATMPWNBXAFV-UHFFFAOYSA-N 0 0 383.187 4.331 40 5 GIBBRN CSc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1 ZINC000408567744 231065237 /nfs/dbraw/zinc/06/52/37/231065237.db2.gz HHKCOQGMJLAXHR-QGZVFWFLSA-N 0 0 386.502 4.408 40 5 GIBBRN CCOc1ccccc1[C@@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1cccc(C)c1 ZINC000408567709 231065528 /nfs/dbraw/zinc/06/55/28/231065528.db2.gz HEGBPTHASYFNLK-LJQANCHMSA-N 0 0 398.488 4.393 40 5 GIBBRN Cc1nc(-c2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(C)s1 ZINC000408580007 231067031 /nfs/dbraw/zinc/06/70/31/231067031.db2.gz MMICNIGFWXTXHD-UHFFFAOYSA-N 0 0 396.424 4.375 40 5 GIBBRN Cc1ccc(N2C[C@H](C(=O)Oc3ccc4ccccc4c3)CC2=O)cc1[N+](=O)[O-] ZINC000408666279 231092862 /nfs/dbraw/zinc/09/28/62/231092862.db2.gz PDTCUEJTTFNPAY-QGZVFWFLSA-N 0 0 390.395 4.015 40 5 GIBBRN Cc1c(Nc2cc(-c3ccncc3)nc(NC(C)(C)C)n2)cccc1[N+](=O)[O-] ZINC000329008485 206241467 /nfs/dbraw/zinc/24/14/67/206241467.db2.gz LRANFXRMCCEPNJ-UHFFFAOYSA-N 0 0 378.436 4.131 40 5 GIBBRN CC(C)(C)Nc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(-c2ccncc2)n1 ZINC000329049049 206242906 /nfs/dbraw/zinc/24/29/06/206242906.db2.gz UMSKJRPCVNRLJB-UHFFFAOYSA-N 0 0 398.854 4.476 40 5 GIBBRN O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1 ZINC000020137279 207179188 /nfs/dbraw/zinc/17/91/88/207179188.db2.gz ZQXAHQOBDNKIFL-UHFFFAOYSA-N 0 0 386.791 4.182 40 5 GIBBRN COc1ccc(-c2ccc(CO)o2)cc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000020145207 207180021 /nfs/dbraw/zinc/18/00/21/207180021.db2.gz SRIXCVBFAUEEOB-BJMVGYQFSA-N 0 0 394.383 4.008 40 5 GIBBRN O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1 ZINC000020137265 207179261 /nfs/dbraw/zinc/17/92/61/207179261.db2.gz TZFYSJSOPNGHDK-UHFFFAOYSA-N 0 0 386.791 4.182 40 5 GIBBRN CC(C)c1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2N2CCOCC2)cc1 ZINC000020611821 207207185 /nfs/dbraw/zinc/20/71/85/207207185.db2.gz NNRIVVPIGRBRSZ-BJMVGYQFSA-N 0 0 395.459 4.207 40 5 GIBBRN CSc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1 ZINC000408567742 533007088 /nfs/dbraw/zinc/00/70/88/533007088.db2.gz HHKCOQGMJLAXHR-KRWDZBQOSA-N 0 0 386.502 4.408 40 5 GIBBRN COc1cc(OCC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)ccc1[N+](=O)[O-] ZINC000066020518 207876974 /nfs/dbraw/zinc/87/69/74/207876974.db2.gz HXURJUJEUKZQIC-CQSZACIVSA-N 0 0 386.448 4.157 40 5 GIBBRN CCc1cc([N+](=O)[O-])cc(C)c1NC(=O)COc1ccc(Br)cc1 ZINC000072228829 207990860 /nfs/dbraw/zinc/99/08/60/207990860.db2.gz GSEVANDAKJPGIH-UHFFFAOYSA-N 0 0 393.237 4.246 40 5 GIBBRN O=C(NCCOc1ccccc1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000223424732 208902495 /nfs/dbraw/zinc/90/24/95/208902495.db2.gz VSDZNQAMYQHUHV-OQKWZONESA-N 0 0 388.423 4.331 40 5 GIBBRN CC[C@H](NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccc(OC)c(C)c1 ZINC000224428672 208925302 /nfs/dbraw/zinc/92/53/02/208925302.db2.gz ORIRKOHZPIZKBK-SFHVURJKSA-N 0 0 388.489 4.413 40 5 GIBBRN COC(=O)c1ccc(NC(=O)c2ccc3[nH]c4nc5ccccc5nc4c3c2)cc1 ZINC000408977891 534221800 /nfs/dbraw/zinc/22/18/00/534221800.db2.gz YTJOYFOAPDVSFO-UHFFFAOYSA-N 0 0 396.406 4.303 40 5 GIBBRN S=C(Nc1cc2ncccc2c2cccnc12)N1CCN(c2ccccc2)CC1 ZINC000408975272 534458121 /nfs/dbraw/zinc/45/81/21/534458121.db2.gz LPOKEAAKULYMSB-UHFFFAOYSA-N 0 0 399.523 4.302 40 5 GIBBRN CCOc1ccccc1-c1nnc(Sc2ccc(C=O)cc2[N+](=O)[O-])n1CC ZINC000408527267 528701810 /nfs/dbraw/zinc/70/18/10/528701810.db2.gz LPJIVQDUYJMLPY-UHFFFAOYSA-N 0 0 398.444 4.236 40 5 GIBBRN CCN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C1=O ZINC000409097820 528953729 /nfs/dbraw/zinc/95/37/29/528953729.db2.gz OCNJCJAIFGBCNR-GZTJUZNOSA-N 0 0 384.413 4.230 40 5 GIBBRN CC[C@H](C)c1ccccc1NC(=S)NC(=O)COc1ccccc1[N+](=O)[O-] ZINC000006366377 529274940 /nfs/dbraw/zinc/27/49/40/529274940.db2.gz UJYLLBQBWCZJJE-ZDUSSCGKSA-N 0 0 387.461 4.000 40 5 GIBBRN C[C@H](NC(=O)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000013999499 570270649 /nfs/dbraw/zinc/27/06/49/570270649.db2.gz MDBVLOIBQFVQLT-HNNXBMFYSA-N 0 0 389.411 4.338 40 5 GIBBRN Cc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1Cl ZINC000001972599 570297527 /nfs/dbraw/zinc/29/75/27/570297527.db2.gz BUACOYOTSRGEPH-UHFFFAOYSA-N 0 0 383.187 4.006 40 5 GIBBRN CC(C)(C)c1ccccc1OCCNC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000223669079 570323530 /nfs/dbraw/zinc/32/35/30/570323530.db2.gz YJQXZZOVGZBCJT-UHFFFAOYSA-N 0 0 376.840 4.355 40 5 GIBBRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)Cc1ccc(C(C)(C)C)cc1 ZINC000223739445 570325103 /nfs/dbraw/zinc/32/51/03/570325103.db2.gz YMBBHZUAYOXLAP-UHFFFAOYSA-N 0 0 376.478 4.021 40 5 GIBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)CSCc1ccc(Cl)cc1F ZINC000223746079 570325502 /nfs/dbraw/zinc/32/55/02/570325502.db2.gz CEHWAEVDQQDCPZ-UHFFFAOYSA-N 0 0 384.816 4.268 40 5 GIBBRN O=C(Nc1ccc2nn(-c3cccc(Cl)c3)nc2c1)c1cccc([N+](=O)[O-])c1 ZINC000000830150 570381351 /nfs/dbraw/zinc/38/13/51/570381351.db2.gz RCEQUWJGDHUTTC-UHFFFAOYSA-N 0 0 393.790 4.234 40 5 GIBBRN CC(C)CSc1nnc(NC(=O)CSCc2ccc([N+](=O)[O-])cc2)s1 ZINC000224237422 570437306 /nfs/dbraw/zinc/43/73/06/570437306.db2.gz VLDWCECSPQPBTR-UHFFFAOYSA-N 0 0 398.535 4.066 40 5 GIBBRN O=C1OC(c2ccccc2F)=N/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000006645926 570512656 /nfs/dbraw/zinc/51/26/56/570512656.db2.gz OMCQTNOFQNXELQ-BOPFTXTBSA-N 0 0 378.315 4.338 40 5 GIBBRN Cc1nc(Nc2ccc(N(C)C)cc2)nc(N(C)c2ccccc2)c1[N+](=O)[O-] ZINC000005276880 570546632 /nfs/dbraw/zinc/54/66/32/570546632.db2.gz WAXZYIRKSMTSAD-UHFFFAOYSA-N 0 0 378.436 4.271 40 5 GIBBRN COc1ccccc1Nc1nc(C)nc(Nc2ccccc2OC)c1[N+](=O)[O-] ZINC000005390719 570575723 /nfs/dbraw/zinc/57/57/23/570575723.db2.gz GTQIKLNLLYDADL-UHFFFAOYSA-N 0 0 381.392 4.198 40 5 GIBBRN Cc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C ZINC000004952434 570646435 /nfs/dbraw/zinc/64/64/35/570646435.db2.gz KWYWBQGKKQDKNX-ZDUSSCGKSA-N 0 0 398.444 4.381 40 5 GIBBRN O=C1S/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1CNc1ccccc1Cl ZINC000005584144 570662042 /nfs/dbraw/zinc/66/20/42/570662042.db2.gz DBPKRRAFOKWJGN-DHDCSXOGSA-N 0 0 389.820 4.354 40 5 GIBBRN COc1ccc2nc3sc(C(=O)Nc4ccc([N+](=O)[O-])cc4)c(N)c3cc2c1 ZINC000004125454 570960002 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0 0 398.850 4.442 40 5 GIBBRN CCCCNC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000029513644 820467199 /nfs/dbraw/zinc/46/71/99/820467199.db2.gz WPKFGGFSNBLKCI-UHFFFAOYSA-N 0 0 375.812 4.030 40 5 GIBBRN CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000059294240 823490152 /nfs/dbraw/zinc/49/01/52/823490152.db2.gz PMRTXRMCPHLGQL-UHFFFAOYSA-N 0 0 397.200 4.293 40 5 GIBBRN O=[N+]([O-])c1cccc(Cl)c1N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000059490150 823496691 /nfs/dbraw/zinc/49/66/91/823496691.db2.gz METLIWGGIXIYLA-UHFFFAOYSA-N 0 0 397.218 4.136 40 5 GIBBRN C[C@@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000408628736 231088789 /nfs/dbraw/zinc/08/87/89/231088789.db2.gz WTQJMXWPCWDCLF-CQSZACIVSA-N 0 0 398.488 4.100 40 5 GIBBRN O=C(Nc1cc2ccncc2c2ncccc12)N1CCN(c2ccccc2)CC1 ZINC000408975301 231139356 /nfs/dbraw/zinc/13/93/56/231139356.db2.gz LYMMRDSAYHFJDA-UHFFFAOYSA-N 0 0 383.455 4.137 40 5 GIBBRN COc1ccc([N+](=O)[O-])cc1/C=C1/SC(=O)N(CC2CCCCC2)C1=O ZINC000409144690 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207168723 /nfs/dbraw/zinc/16/87/23/207168723.db2.gz RBOVSSWSTJZRJD-UHFFFAOYSA-N 0 0 399.428 4.296 40 5 GIBBRN COc1ccc(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1OC ZINC000020485116 207197837 /nfs/dbraw/zinc/19/78/37/207197837.db2.gz KSWUFSNEVRTUKL-JTQLQIEISA-N 0 0 396.852 4.385 40 5 GIBBRN CCc1ccc(-n2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3n2)cc1 ZINC000020610128 207206873 /nfs/dbraw/zinc/20/68/73/207206873.db2.gz CVEPGQDEDMOEGP-UHFFFAOYSA-N 0 0 387.399 4.143 40 5 GIBBRN Cc1cc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)ccc1[N+](=O)[O-] ZINC000020610368 207207909 /nfs/dbraw/zinc/20/79/09/207207909.db2.gz YBLBGGNDCVLSGC-UHFFFAOYSA-N 0 0 391.362 4.029 40 5 GIBBRN CCc1cc2ccc(OC)cc2nc1SCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000004849391 208546203 /nfs/dbraw/zinc/54/62/03/208546203.db2.gz QDWYWWMUXXEYGN-UHFFFAOYSA-N 0 0 397.456 4.445 40 5 GIBBRN COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000015790645 208795380 /nfs/dbraw/zinc/79/53/80/208795380.db2.gz PSQYGEDVPCJAIB-RMKNXTFCSA-N 0 0 391.221 4.326 40 5 GIBBRN C[C@H]1C[C@H]1C(=O)O[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000020751708 208818402 /nfs/dbraw/zinc/81/84/02/208818402.db2.gz VJWGHXBQWAGDIY-FABXCBLPSA-N 0 0 388.807 4.127 40 5 GIBBRN O=c1[nH]n2cnnc2c(C=Cc2c3ccccc3cc3ccccc23)c1[N+](=O)[O-] ZINC000016525751 221364887 /nfs/dbraw/zinc/36/48/87/221364887.db2.gz JDDXWJROLNXRCN-MDZDMXLPSA-N 0 0 383.367 4.215 40 5 GIBBRN COc1cccc(C(=O)Nc2cc(N3CCCCC3)c([N+](=O)[O-])cc2Cl)c1 ZINC000072229563 136167620 /nfs/dbraw/zinc/16/76/20/136167620.db2.gz FHDGZZUKQSBWNE-UHFFFAOYSA-N 0 0 389.839 4.499 40 5 GIBBRN COc1cccc2oc3c(OC)c4c(c(O)c3c(=O)c12)[C@H]1CCC[C@@](C)(O4)O1 ZINC000031166496 560090251 /nfs/dbraw/zinc/09/02/51/560090251.db2.gz YNDFKLFQXINGHN-XUSGNXJCSA-N 0 0 384.384 4.019 40 5 biogenic,in-vitro GIBBRN O=C(CCc1nc(-c2cccc3ccccc32)no1)Nc1cccc([N+](=O)[O-])c1 ZINC000225829191 570322867 /nfs/dbraw/zinc/32/28/67/570322867.db2.gz QSSUAROTYRWCFV-UHFFFAOYSA-N 0 0 388.383 4.369 40 5 GIBBRN CN(Cc1cccc(Oc2ccccc2)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000223725986 570325318 /nfs/dbraw/zinc/32/53/18/570325318.db2.gz OURQSZUBDMEXES-UHFFFAOYSA-N 0 0 398.440 4.208 40 5 GIBBRN Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(C)c1I ZINC000057314180 570360378 /nfs/dbraw/zinc/36/03/78/570360378.db2.gz YXAGXWLGGJIJMU-UHFFFAOYSA-N 0 0 396.184 4.069 40 5 GIBBRN CC[NH+](CC)C[C@H](O)CNc1c(C)cc(C)c2sc3ccccc3c(=O)c12 ZINC000004367239 570371456 /nfs/dbraw/zinc/37/14/56/570371456.db2.gz XRFJNDPNXBQCJT-MRXNPFEDSA-N 0 0 384.545 4.146 40 5 GIBBRN O=C(COc1ccc2ccccc2c1)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000006342761 570391542 /nfs/dbraw/zinc/39/15/42/570391542.db2.gz FPHCZFSKPBAWEY-UHFFFAOYSA-N 0 0 379.397 4.375 40 5 GIBBRN COc1cc2sc(NC(=O)c3cccc([N+](=O)[O-])c3C)nc2cc1Cl ZINC000006455959 570425406 /nfs/dbraw/zinc/42/54/06/570425406.db2.gz PKZGUWGCLYEVHD-UHFFFAOYSA-N 0 0 377.809 4.427 40 5 GIBBRN S=C(Nc1ccc2sc3nc4ccccc4nc3c2c1)N1CCOCC1 ZINC000006897061 570498747 /nfs/dbraw/zinc/49/87/47/570498747.db2.gz QLCSWZDDFKTSJX-UHFFFAOYSA-N 0 0 380.498 4.027 40 5 GIBBRN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000004854668 570638347 /nfs/dbraw/zinc/63/83/47/570638347.db2.gz JCSUQPKIRAPLAV-UHFFFAOYSA-N 0 0 377.356 4.350 40 5 GIBBRN O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004610469 570666395 /nfs/dbraw/zinc/66/63/95/570666395.db2.gz FWYXNQQJDPKKLD-ATNYCFDYSA-N 0 0 392.436 4.058 40 5 GIBBRN Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-] ZINC000005815060 570735841 /nfs/dbraw/zinc/73/58/41/570735841.db2.gz WCMXCSYUMSZQKM-UHFFFAOYSA-N 0 0 394.758 4.376 40 5 GIBBRN CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000222811607 570757361 /nfs/dbraw/zinc/75/73/61/570757361.db2.gz LEVXKTKVFSQCEL-OALUTQOASA-N 0 0 394.456 4.242 40 5 GIBBRN CN(C(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1 ZINC000014003549 570875215 /nfs/dbraw/zinc/87/52/15/570875215.db2.gz HMLNCTKVJIHTNC-UHFFFAOYSA-N 0 0 381.432 4.252 40 5 GIBBRN CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000057316085 823279068 /nfs/dbraw/zinc/27/90/68/823279068.db2.gz JFFIQRDRUSEFDA-UHFFFAOYSA-N 0 0 379.210 4.153 40 5 GIBBRN CCC(=O)Nc1nc2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2s1 ZINC000057316095 823279084 /nfs/dbraw/zinc/27/90/84/823279084.db2.gz NBVSKWKYVRCVSK-UHFFFAOYSA-N 0 0 384.417 4.114 40 5 GIBBRN O=C(CCC(=O)OCc1ccc([N+](=O)[O-])cc1)Nc1cccc(Cl)c1Cl ZINC000006526170 817699393 /nfs/dbraw/zinc/69/93/93/817699393.db2.gz VMENXMMPSUVSSD-UHFFFAOYSA-N 0 0 397.214 4.364 40 5 GIBBRN CCSc1nc2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2s1 ZINC000059434522 823496507 /nfs/dbraw/zinc/49/65/07/823496507.db2.gz ZOSRDURHRFYGPM-UHFFFAOYSA-N 0 0 385.426 4.117 40 5 GIBBRN O=C(Nc1ccc(Br)cc1)c1cnc(-c2cccc([N+](=O)[O-])c2)nc1 ZINC000408526970 231050555 /nfs/dbraw/zinc/05/05/55/231050555.db2.gz AGAASFWJLCHBHI-UHFFFAOYSA-N 0 0 399.204 4.067 40 5 GIBBRN O=C(/C=C/c1cnc(-c2cccc([N+](=O)[O-])c2)nc1)Nc1ccccc1Cl ZINC000408528581 231051457 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