smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc21 ZINC000009569519 132234432 /nfs/dbraw/zinc/23/44/32/132234432.db2.gz OATVFOUGGXBLSO-UHFFFAOYSA-N -1 0 411.461 2.108 50 5 HEBARM O=C(NC[C@@H]1CCCO1)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000005533980 560606159 /nfs/dbraw/zinc/60/61/59/560606159.db2.gz KNKQDSADXZEVKA-INIZCTEOSA-N -1 0 405.432 2.304 50 5 HEBARM O=C1N[C@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2cccnc2)[C@@](O)(C(F)(F)F)N1 ZINC000101882277 560804344 /nfs/dbraw/zinc/80/43/44/560804344.db2.gz DITNEJNVBANGNY-WOSRLPQWSA-N -1 0 410.308 2.094 50 5 HEBARM Cn1c(SCC(=O)Nc2cc(C(=O)[O-])cc([N+](=O)[O-])c2)nnc1-c1ccncc1 ZINC000014944643 568456683 /nfs/dbraw/zinc/45/66/83/568456683.db2.gz ZDIQXUZUNPQZAE-UHFFFAOYSA-N -1 0 414.403 2.214 50 5 HEBARM NC(=O)[C@H]1CC(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2[O-])=NN1c1ccc(F)cc1 ZINC000095992850 568678091 /nfs/dbraw/zinc/67/80/91/568678091.db2.gz ZPKBXORRDVPITA-CQSZACIVSA-N -1 0 421.772 2.152 50 5 HEBARM CCn1cc([N+](=O)[O-])c(C(=O)[N-]n2c(C)nc3sc4c(c3c2=O)CC[C@H](C)C4)n1 ZINC000002779143 568808046 /nfs/dbraw/zinc/80/80/46/568808046.db2.gz NUMAIKJAPJAEAB-VIFPVBQESA-N -1 0 416.463 2.400 50 5 HEBARM COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1I ZINC000009235025 569391970 /nfs/dbraw/zinc/39/19/70/569391970.db2.gz HVCUPHYMYGZRIO-HWKANZROSA-N -1 0 415.143 2.167 50 5 HEBARM CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c(O)n(-c3ccccc3[N+](=O)[O-])c(=O)c1-2 ZINC000100070650 559122512 /nfs/dbraw/zinc/12/25/12/559122512.db2.gz IJHLTWABXCIDLM-WMZOPIPTSA-N -1 0 422.397 2.201 50 5 HEBARM Cc1cc(=O)n2nc(CN(C(=O)c3ccccc3[N+](=O)[O-])c3ccccc3)[n-]c2n1 ZINC000046020726 568424105 /nfs/dbraw/zinc/42/41/05/568424105.db2.gz GHJMYDZJDRBBPQ-UHFFFAOYSA-N -1 0 404.386 2.481 50 5 HEBARM CC(C)(C)OC(=O)N[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)[O-] ZINC000002539568 568780756 /nfs/dbraw/zinc/78/07/56/568780756.db2.gz KPGVUOQMOHGHEW-LBPRGKRZSA-N -1 0 421.366 2.209 50 5 biogenic,in-vitro HEBARM CC(C)[C@@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1)C(=O)[O-] ZINC000002948593 568820323 /nfs/dbraw/zinc/82/03/23/568820323.db2.gz LZVIJZUOIDCKJX-SCOADAFUSA-N -1 0 401.375 2.184 50 5 HEBARM O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1[O-] ZINC000084558662 568951067 /nfs/dbraw/zinc/95/10/67/568951067.db2.gz RSQAWWKXXHWFEF-UHFFFAOYSA-N -1 0 419.459 2.131 50 5 HEBARM COc1cc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)[O-])cc(OC)c1OC ZINC000002295552 569369391 /nfs/dbraw/zinc/36/93/91/569369391.db2.gz WEDRFTLGCKLPHD-RIYZIHGNSA-N -1 0 402.359 2.476 50 5 HEBARM COc1ccc(C2=NO[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4C)C(O)=C23)c(OC)c1 ZINC000101239678 560789372 /nfs/dbraw/zinc/78/93/72/560789372.db2.gz CRTQVYUERQDKLA-AEFFLSMTSA-N -1 0 411.370 2.213 50 5 HEBARM O=C([O-])/C=C/C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 ZINC000017093710 569273764 /nfs/dbraw/zinc/27/37/64/569273764.db2.gz KUAURMNKNUGBDA-ONEGZZNKSA-N -1 0 423.834 2.388 50 5 HEBARM O=C([O-])/C=C/C(=O)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@]12C(=O)Nc1ccccc12 ZINC000008743576 571110533 /nfs/dbraw/zinc/11/05/33/571110533.db2.gz GCRLRAZMKHKUMW-IBDYFIJFSA-N -1 0 406.354 2.020 50 5 HEBARM O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2cccnc2)[C@](O)(C(F)(F)F)N1 ZINC000226355665 568806892 /nfs/dbraw/zinc/80/68/92/568806892.db2.gz JVUOXXNQZWNLDX-ZENOOKHLSA-N -1 0 410.308 2.094 50 5 HEBARM CC(C)[C@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1)C(=O)[O-] ZINC000002948587 568820307 /nfs/dbraw/zinc/82/03/07/568820307.db2.gz LZVIJZUOIDCKJX-DNXIFWLFSA-N -1 0 401.375 2.184 50 5 HEBARM O=C([N-]N1C(=O)c2ccc(C(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O)c1ccco1 ZINC000001201369 568823255 /nfs/dbraw/zinc/82/32/55/568823255.db2.gz ZDGKBSJNCPOQEI-UHFFFAOYSA-N -1 0 405.322 2.360 50 5 HEBARM COc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1[N+](=O)[O-] ZINC000016391708 569040862 /nfs/dbraw/zinc/04/08/62/569040862.db2.gz RCGXQVFSMIOYAO-XHDPSFHLSA-N -1 0 419.415 2.225 50 5 HEBARM COCCn1c2nc(-c3cccc([N+](=O)[O-])c3)cc(C(=O)[O-])c2c(=O)[nH]c1=S ZINC000036617213 569208014 /nfs/dbraw/zinc/20/80/14/569208014.db2.gz WZPQOJKAYJCZPZ-UHFFFAOYSA-N -1 0 402.388 2.374 50 5 HEBARM CCc1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])cc1 ZINC000032765609 523995338 /nfs/dbraw/zinc/99/53/38/523995338.db2.gz AKSXNXAFHKPSQS-UHFFFAOYSA-N -1 0 413.477 2.208 50 5 HEBARM Cc1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2cccc(N3C(=O)CN(C)C3=O)c2)c1C ZINC000032935315 525557074 /nfs/dbraw/zinc/55/70/74/525557074.db2.gz PHMWPRNSOHGBLG-UHFFFAOYSA-N -1 0 418.431 2.411 50 5 HEBARM O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000033355481 559067632 /nfs/dbraw/zinc/06/76/32/559067632.db2.gz IWGHILOSIHAGFL-UHFFFAOYSA-N -1 0 417.334 2.436 50 5 HEBARM O=C([O-])c1cc(Cl)ccc1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O ZINC000004824212 559143107 /nfs/dbraw/zinc/14/31/07/559143107.db2.gz SQXARQGOHDKXNM-UHFFFAOYSA-N -1 0 403.734 2.181 50 5 HEBARM O=C1N[C@H](c2ccccc2[N+](=O)[O-])C(=C([O-])c2cccnc2)[C@](O)(C(F)(F)F)N1 ZINC000005573348 560624074 /nfs/dbraw/zinc/62/40/74/560624074.db2.gz DAGYAVSQCLBSSG-IOASZLSFSA-N -1 0 410.308 2.094 50 5 HEBARM O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2ccccn2)[C@](O)(C(F)(F)F)N1 ZINC000229541585 568950967 /nfs/dbraw/zinc/95/09/67/568950967.db2.gz TUVHGKFBTZZXMO-ZENOOKHLSA-N -1 0 410.308 2.094 50 5 HEBARM O=C1N[C@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2cccnc2)[C@](O)(C(F)(F)F)N1 ZINC000004263341 568955644 /nfs/dbraw/zinc/95/56/44/568955644.db2.gz DITNEJNVBANGNY-IOASZLSFSA-N -1 0 410.308 2.094 50 5 HEBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 ZINC000015919328 569021467 /nfs/dbraw/zinc/02/14/67/569021467.db2.gz ZOKSSRBFZKVTEV-UHFFFAOYSA-N -1 0 411.461 2.180 50 5 HEBARM O=C(CCc1ccco1)[N-]S(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000089794512 569265272 /nfs/dbraw/zinc/26/52/72/569265272.db2.gz SEVVBSODWPSSRP-UHFFFAOYSA-N -1 0 403.210 2.388 50 5 HEBARM O=C([O-])CCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@]12C(=O)Nc1ccccc12 ZINC000008771555 571117320 /nfs/dbraw/zinc/11/73/20/571117320.db2.gz GVDUGBYLGHPDLS-FQEVSTJZSA-N -1 0 408.370 2.244 50 5 HEBARM O=C([O-])[C@H]1CN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])c2cc(Cl)ccc2O1 ZINC000006183030 132309524 /nfs/dbraw/zinc/30/95/24/132309524.db2.gz IZOYMKYDTFRNHP-OAHLLOKOSA-N -1 0 412.807 2.430 50 5 HEBARM CCc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CCN(C)CC3)c([O-])n2n1 ZINC000022854409 557838298 /nfs/dbraw/zinc/83/82/98/557838298.db2.gz YDCPUJKVFKXSLI-HNNXBMFYSA-N -1 0 402.480 2.304 50 5 HEBARM O=[N+]([O-])c1cc([N+](=O)[O-])c2c(c1)S(=O)(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N-]2 ZINC000033355556 559066676 /nfs/dbraw/zinc/06/66/76/559066676.db2.gz VPZVHMFYDGAXEW-UHFFFAOYSA-N -1 0 411.264 2.209 50 5 HEBARM O=C([N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2ccccn2)n1 ZINC000095976376 568673194 /nfs/dbraw/zinc/67/31/94/568673194.db2.gz VPQFNCMXRXHIKP-UHFFFAOYSA-N -1 0 404.429 2.373 50 5 HEBARM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])c1 ZINC000028196675 568781979 /nfs/dbraw/zinc/78/19/79/568781979.db2.gz YCIGAHOCZDAICH-UHFFFAOYSA-N -1 0 413.477 2.263 50 5 HEBARM CCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002736412 568805568 /nfs/dbraw/zinc/80/55/68/568805568.db2.gz ZCACWGUZKQDZET-UHFFFAOYSA-N -1 0 422.375 2.401 50 5 HEBARM O=C([O-])CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000013578984 569256356 /nfs/dbraw/zinc/25/63/56/569256356.db2.gz HYMRWZHGXPBUMX-UHFFFAOYSA-N -1 0 415.358 2.194 50 5 HEBARM CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c(O)n(-c3ccccc3[N+](=O)[O-])c(=O)c1-2 ZINC000100070646 559122547 /nfs/dbraw/zinc/12/25/47/559122547.db2.gz IJHLTWABXCIDLM-AEFFLSMTSA-N -1 0 422.397 2.201 50 5 HEBARM CC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cc([O-])ccc3[N+](=O)[O-])CC2)cc1 ZINC000225532945 568772380 /nfs/dbraw/zinc/77/23/80/568772380.db2.gz GDTMJEVTCASGFL-UHFFFAOYSA-N -1 0 419.459 2.010 50 5 HEBARM O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2ccccn2)[C@](O)(C(F)(F)F)N1 ZINC000003179960 568860155 /nfs/dbraw/zinc/86/01/55/568860155.db2.gz TUVHGKFBTZZXMO-IOASZLSFSA-N -1 0 410.308 2.094 50 5 HEBARM CC(C)(C)NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008916559 569390895 /nfs/dbraw/zinc/39/08/95/569390895.db2.gz WPRDMTXBXZQICJ-UHFFFAOYSA-N -1 0 413.477 2.472 50 5 HEBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009612960 571273859 /nfs/dbraw/zinc/27/38/59/571273859.db2.gz IJRZWHAMBILDBC-UHFFFAOYSA-N -1 0 411.461 2.180 50 5 HEBARM CN1C2=C(C(=O)N(c3cccc(C(=O)[O-])c3)C2)[C@@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000004753694 559050743 /nfs/dbraw/zinc/05/07/43/559050743.db2.gz LHHZWKFKFBTFDQ-QGZVFWFLSA-N -1 0 408.370 2.290 50 5 HEBARM CCC(=O)N1N=C(c2c([O-])[nH]c(=S)n(C)c2=O)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101765818 560799603 /nfs/dbraw/zinc/79/96/03/560799603.db2.gz XYGWGUZWNWBLOF-GFCCVEGCSA-N -1 0 403.420 2.144 50 5 HEBARM COc1cccc(C2=NO[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4C)C(O)=C23)c1OC ZINC000102556981 560817854 /nfs/dbraw/zinc/81/78/54/560817854.db2.gz UWXKKHUMNBVSTH-MAUKXSAKSA-N -1 0 411.370 2.213 50 5 HEBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]NC(=S)NCc2ccc(Cl)cc2)cc1 ZINC000002857566 568813275 /nfs/dbraw/zinc/81/32/75/568813275.db2.gz AFRCNJIXNZXNSV-UHFFFAOYSA-N -1 0 400.869 2.106 50 5 HEBARM COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000034924588 568832878 /nfs/dbraw/zinc/83/28/78/568832878.db2.gz JWEMRJPDJWWPNW-KRWDZBQOSA-N -1 0 423.389 2.223 50 5 HEBARM CN1C2=C(C(=O)N(Nc3ccccc3C(=O)[O-])C2)[C@@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000035326641 569032821 /nfs/dbraw/zinc/03/28/21/569032821.db2.gz CCTWOLQVKMOGJR-QGZVFWFLSA-N -1 0 423.385 2.113 50 5 HEBARM COc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OC[C@@H]2CCCO2)cc([N+](=O)[O-])c1[O-] ZINC000012416510 569400894 /nfs/dbraw/zinc/40/08/94/569400894.db2.gz YTYRLCRDULRQOT-LRDDRELGSA-N -1 0 421.406 2.001 50 5 HEBARM CCCNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000032759711 519980536 /nfs/dbraw/zinc/98/05/36/519980536.db2.gz XBVIBDXTWUUFNH-UHFFFAOYSA-N -1 0 413.477 2.392 50 5 HEBARM O=C1N[C@H](c2ccccc2[N+](=O)[O-])C(=C([O-])c2cccnc2)[C@](O)(C(F)(F)F)N1 ZINC000005573368 560624172 /nfs/dbraw/zinc/62/41/72/560624172.db2.gz DAGYAVSQCLBSSG-ZENOOKHLSA-N -1 0 410.308 2.094 50 5 HEBARM Cc1cc([N+](=O)[O-])ccc1C(=O)[N-]S(=O)(=O)CCC(=O)OCc1ccccc1 ZINC000089587576 569070749 /nfs/dbraw/zinc/07/07/49/569070749.db2.gz NRNHDVUGZRIXJH-UHFFFAOYSA-N -1 0 406.416 2.096 50 5 HEBARM CS(=O)(=O)c1ccc2nc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])sc2c1 ZINC000002209832 571310054 /nfs/dbraw/zinc/31/00/54/571310054.db2.gz PNPOBRMXGJWRLW-UHFFFAOYSA-N -1 0 413.458 2.409 50 5 HEBARM O=C([O-])c1cc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc([N+](=O)[O-])c1 ZINC000014944645 568456677 /nfs/dbraw/zinc/45/66/77/568456677.db2.gz SJKAOFVDHUYMPB-UHFFFAOYSA-N -1 0 400.376 2.204 50 5 HEBARM COc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OCCSC)cc([N+](=O)[O-])c1[O-] ZINC000034846687 568829287 /nfs/dbraw/zinc/82/92/87/568829287.db2.gz DYRLJVMVAOETRF-CQSZACIVSA-N -1 0 411.436 2.185 50 5 HEBARM CC[C@@H](C)NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000005940691 568831157 /nfs/dbraw/zinc/83/11/57/568831157.db2.gz UJEMJWCUXDKDDW-GFCCVEGCSA-N -1 0 413.477 2.472 50 5 HEBARM CCNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)cc1 ZINC000012781324 568957921 /nfs/dbraw/zinc/95/79/21/568957921.db2.gz CHZPENGUJLLKFK-UHFFFAOYSA-N -1 0 413.477 2.311 50 5 HEBARM COc1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc([N+](=O)[O-])c1[O-] ZINC000019537323 569422244 /nfs/dbraw/zinc/42/22/44/569422244.db2.gz GUNRCEWNIGVFKX-UHFFFAOYSA-N -1 0 401.419 2.356 50 5 HEBARM COc1ccc(NC(=O)[C@H]2CC2[N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000040115946 571173687 /nfs/dbraw/zinc/17/36/87/571173687.db2.gz CNPRBALOWOHNRD-DZGCQCFKSA-N -1 0 409.395 2.239 50 5 HEBARM Cc1ccc(-n2ncc3c2ncn([N-]C(=O)c2ccccc2[N+](=O)[O-])c3=O)cc1C ZINC000010252061 571298358 /nfs/dbraw/zinc/29/83/58/571298358.db2.gz YKNXYPAUOXYLDK-UHFFFAOYSA-N -1 0 404.386 2.491 50 5 HEBARM CCCN(CCO)c1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1[N+](=O)[O-] ZINC000004684262 558895094 /nfs/dbraw/zinc/89/50/94/558895094.db2.gz WQIIYSIUVPRYTD-UHFFFAOYSA-N -1 0 413.386 2.302 50 5 HEBARM O=C(NC1=NCCS1)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000012526079 568843036 /nfs/dbraw/zinc/84/30/36/568843036.db2.gz VNGLBFQSNAAQJR-UHFFFAOYSA-N -1 0 406.445 2.228 50 5 HEBARM O=C1N[C@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2cccnc2)[C@@](O)(C(F)(F)F)N1 ZINC000011859178 569399055 /nfs/dbraw/zinc/39/90/55/569399055.db2.gz DITNEJNVBANGNY-XJKCOSOUSA-N -1 0 410.308 2.094 50 5 HEBARM Cc1ccc(S(=O)(=O)[N-]c2n[nH]nc2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000008694927 571102608 /nfs/dbraw/zinc/10/26/08/571102608.db2.gz VHCBFEVFELWVBR-UHFFFAOYSA-N -1 0 402.392 2.074 50 5 HEBARM O=C([O-])CNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl ZINC000002979675 568832936 /nfs/dbraw/zinc/83/29/36/568832936.db2.gz MXCOMGZGIAVOKA-OQLLNIDSSA-N -1 0 403.778 2.220 50 5 HEBARM COC(=O)C1=C(C(=O)[O-])NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000025759208 568914034 /nfs/dbraw/zinc/91/40/34/568914034.db2.gz GETMHKKRBXPTJZ-CQSZACIVSA-N -1 0 404.375 2.019 50 5 HEBARM CN(C)S(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1Cl ZINC000009539488 571267303 /nfs/dbraw/zinc/26/73/03/571267303.db2.gz IJVIVZCFDZBESU-UHFFFAOYSA-N -1 0 419.868 2.299 50 5 HEBARM CC(C)(C)OC(=O)N[C@H](Cc1cncn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-] ZINC000071788047 559149336 /nfs/dbraw/zinc/14/93/36/559149336.db2.gz AHBPKGJUEPOXHK-GFCCVEGCSA-N -1 0 421.366 2.209 50 5 HEBARM Cn1c(Cn2c3ccccc3c(=O)c3ccccc32)nnc1SCc1nnn[n-]1 ZINC000033821702 559248175 /nfs/dbraw/zinc/24/81/75/559248175.db2.gz FAXGIQBFHUTUSV-UHFFFAOYSA-N -1 0 404.459 2.137 50 5 HEBARM NC(=O)[C@@H]1CC(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2[O-])=NN1c1ccc(F)cc1 ZINC000095992849 568678049 /nfs/dbraw/zinc/67/80/49/568678049.db2.gz ZPKBXORRDVPITA-AWEZNQCLSA-N -1 0 421.772 2.152 50 5 HEBARM CCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C1=O ZINC000230038694 568803325 /nfs/dbraw/zinc/80/33/25/568803325.db2.gz WHOQXNBDZSLJMB-JXFKEZNVSA-N -1 0 400.435 2.375 50 5 HEBARM Cc1nscc1C(=O)[N-]S(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-] ZINC000225690932 569290598 /nfs/dbraw/zinc/29/05/98/569290598.db2.gz REFCCKHHVDQEOL-UHFFFAOYSA-N -1 0 424.229 2.380 50 5 HEBARM COc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1[N+](=O)[O-] ZINC000008870274 571130091 /nfs/dbraw/zinc/13/00/91/571130091.db2.gz UHSDHJXMDMOPSP-OAHLLOKOSA-N -1 0 419.415 2.059 50 5 HEBARM COc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1[N+](=O)[O-] ZINC000101172371 560787825 /nfs/dbraw/zinc/78/78/25/560787825.db2.gz RCGXQVFSMIOYAO-IAQYHMDHSA-N -1 0 419.415 2.225 50 5 HEBARM O=C([O-])c1ccc(Cl)cc1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O ZINC000002939583 568818311 /nfs/dbraw/zinc/81/83/11/568818311.db2.gz SEEYOZGXKZREBQ-UHFFFAOYSA-N -1 0 403.734 2.181 50 5 HEBARM Cc1cccc(NC(=O)COc2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])cc2)c1 ZINC000013544910 558842412 /nfs/dbraw/zinc/84/24/12/558842412.db2.gz DRERXXIFEGSVDR-YFHOEESVSA-N -1 0 422.397 2.468 50 5 HEBARM CN1C2=C(C(=O)N(c3ccc(C(=O)[O-])cc3)C2)[C@@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000004753692 559050764 /nfs/dbraw/zinc/05/07/64/559050764.db2.gz PPRHXOHVHXABGS-QGZVFWFLSA-N -1 0 408.370 2.290 50 5 HEBARM COc1cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2[O-])cc(OC)c1OC ZINC000036190805 569108468 /nfs/dbraw/zinc/10/84/68/569108468.db2.gz ZESRBNPTDXZXTG-UHFFFAOYSA-N -1 0 407.404 2.453 50 5 HEBARM Cc1noc([N-]S(=O)(=O)c2ccc(Nc3ncnc(N)c3[N+](=O)[O-])cc2)c1C ZINC000009391660 569392654 /nfs/dbraw/zinc/39/26/54/569392654.db2.gz UORZLVYMRXRWLI-UHFFFAOYSA-N -1 0 405.396 2.116 50 5 HEBARM Cc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000068675266 569399896 /nfs/dbraw/zinc/39/98/96/569399896.db2.gz ZAKSGKTZJVEFKE-UHFFFAOYSA-N -1 0 409.376 2.400 50 5 HEBARM COc1ccc(NC(=O)[C@@H]2CC2[N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000040115940 571173671 /nfs/dbraw/zinc/17/36/71/571173671.db2.gz CNPRBALOWOHNRD-HIFRSBDPSA-N -1 0 409.395 2.239 50 5 HEBARM CCNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000032936755 520053400 /nfs/dbraw/zinc/05/34/00/520053400.db2.gz HZYNSJYPSITJKC-UHFFFAOYSA-N -1 0 419.868 2.347 50 5 HEBARM COC(=O)C1=C(C)NC(=O)[C@]1([N-]c1nc2ccc([N+](=O)[O-])cc2s1)C(F)(F)F ZINC000101153457 560788643 /nfs/dbraw/zinc/78/86/43/560788643.db2.gz AVWUQUDANLSUBE-AWEZNQCLSA-N -1 0 416.337 2.494 50 5 HEBARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)n1 ZINC000001779607 569052640 /nfs/dbraw/zinc/05/26/40/569052640.db2.gz DPYQABPXNYAKHU-UHFFFAOYSA-N -1 0 403.376 2.339 50 5 HEBARM COc1ccc(NC(=O)[C@H]2CC2[N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000040115942 571173608 /nfs/dbraw/zinc/17/36/08/571173608.db2.gz CNPRBALOWOHNRD-ZFWWWQNUSA-N -1 0 409.395 2.239 50 5 HEBARM O=C(NC[C@H]1CCCO1)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000005533987 560606167 /nfs/dbraw/zinc/60/61/67/560606167.db2.gz KNKQDSADXZEVKA-MRXNPFEDSA-N -1 0 405.432 2.304 50 5 HEBARM CC[C@H](C)NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000005940735 568831079 /nfs/dbraw/zinc/83/10/79/568831079.db2.gz UJEMJWCUXDKDDW-LBPRGKRZSA-N -1 0 413.477 2.472 50 5 HEBARM O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000012771115 568951893 /nfs/dbraw/zinc/95/18/93/568951893.db2.gz OOIGVSOXANJYBB-UHFFFAOYSA-N -1 0 419.459 2.405 50 5 HEBARM O=C([O-])c1cc([N+](=O)[O-])c(N2CCN(C(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000012375899 132359252 /nfs/dbraw/zinc/35/92/52/132359252.db2.gz KZZADLHUBJJCSO-UHFFFAOYSA-N -1 0 400.347 2.164 50 5 HEBARM O=C(COc1ccccc1C=Cc1[nH]c(=O)[n-]c(=O)c1[N+](=O)[O-])Nc1ccccc1 ZINC000013544918 558842357 /nfs/dbraw/zinc/84/23/57/558842357.db2.gz WZPAIXBGNXLFOX-KHPPLWFESA-N -1 0 408.370 2.159 50 5 HEBARM O=C(NC[C@H]1CCCO1)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000005447446 560589043 /nfs/dbraw/zinc/58/90/43/560589043.db2.gz FHYHFGJVVNJYIH-CQSZACIVSA-N -1 0 405.432 2.304 50 5 HEBARM O=C(NC[C@@H]1CCCO1)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000005447445 560589080 /nfs/dbraw/zinc/58/90/80/560589080.db2.gz FHYHFGJVVNJYIH-AWEZNQCLSA-N -1 0 405.432 2.304 50 5 HEBARM O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2ccccn2)[C@@](O)(C(F)(F)F)N1 ZINC000005525225 560604908 /nfs/dbraw/zinc/60/49/08/560604908.db2.gz TUVHGKFBTZZXMO-WOSRLPQWSA-N -1 0 410.308 2.094 50 5 HEBARM CC(=O)Nc1ccc(S(=O)(=O)N[C@H](CC(=O)[O-])c2cccc([N+](=O)[O-])c2)cc1 ZINC000003623281 568920656 /nfs/dbraw/zinc/92/06/56/568920656.db2.gz RNNZLYJYMFRCDJ-MRXNPFEDSA-N -1 0 407.404 2.048 50 5 HEBARM COc1ccc([N-]S(=O)(=O)c2cc3c4c(c2)CCCN4C(=O)C3)c([N+](=O)[O-])c1 ZINC000004270355 568955673 /nfs/dbraw/zinc/95/56/73/568955673.db2.gz XFKSUNVOJXVWTM-UHFFFAOYSA-N -1 0 403.416 2.240 50 5 HEBARM CN1C2=C(C(=O)N(Nc3ccccc3C(=O)[O-])C2)[C@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000035326637 569032833 /nfs/dbraw/zinc/03/28/33/569032833.db2.gz CCTWOLQVKMOGJR-KRWDZBQOSA-N -1 0 423.385 2.113 50 5 HEBARM O=C([O-])c1cc([N+](=O)[O-])c(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c([N+](=O)[O-])c1 ZINC000103625689 571314340 /nfs/dbraw/zinc/31/43/40/571314340.db2.gz VNHSJTGWBGDTJT-UHFFFAOYSA-N -1 0 417.334 2.436 50 5 HEBARM CS(=O)(=O)c1ccc(S([O-])=CC(=O)Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000006274892 557697463 /nfs/dbraw/zinc/69/74/63/557697463.db2.gz URAUTQXEKHNNHE-VWLOTQADSA-N -1 0 417.848 2.365 50 5 HEBARM CN1C2=C(C(=O)N(c3ccc(C(=O)[O-])cc3)C2)[C@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000004753691 559050659 /nfs/dbraw/zinc/05/06/59/559050659.db2.gz PPRHXOHVHXABGS-KRWDZBQOSA-N -1 0 408.370 2.290 50 5 HEBARM O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2ccccn2)[C@@](O)(C(F)(F)F)N1 ZINC000005525227 560604876 /nfs/dbraw/zinc/60/48/76/560604876.db2.gz TUVHGKFBTZZXMO-XJKCOSOUSA-N -1 0 410.308 2.094 50 5 HEBARM Cc1nn(C)c(C(=O)[N-]n2c(C)nc3sc4c(c3c2=O)CC[C@H](C)C4)c1[N+](=O)[O-] ZINC000002777775 568807680 /nfs/dbraw/zinc/80/76/80/568807680.db2.gz AAZLYGAUTRLAPL-QMMMGPOBSA-N -1 0 416.463 2.225 50 5 HEBARM Cc1nc2sc3c(c2c(=O)n1[N-]C(=O)c1nn(C)cc1[N+](=O)[O-])CCCCCC3 ZINC000002778876 568807743 /nfs/dbraw/zinc/80/77/43/568807743.db2.gz QLVWXRVUXUHOAZ-UHFFFAOYSA-N -1 0 416.463 2.451 50 5 HEBARM COc1ccc(-n2nc([N+](=O)[O-])c([N-]c3cc([N+](=O)[O-])ccc3OC)[n+]2[O-])cc1 ZINC000016226436 569029937 /nfs/dbraw/zinc/02/99/37/569029937.db2.gz OPRZVUJXAWOFBV-UHFFFAOYSA-N -1 0 402.323 2.083 50 5 HEBARM O=C([O-])CCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@@]12C(=O)Nc1ccccc12 ZINC000008771559 571117221 /nfs/dbraw/zinc/11/72/21/571117221.db2.gz GVDUGBYLGHPDLS-HXUWFJFHSA-N -1 0 408.370 2.244 50 5 HEBARM O=C([O-])CNC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Cl ZINC000004567417 558729005 /nfs/dbraw/zinc/72/90/05/558729005.db2.gz WVJOXOFOUGZQIL-DHDCSXOGSA-N -1 0 403.778 2.220 50 5 HEBARM O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2cccnc2)[C@@](O)(C(F)(F)F)N1 ZINC000005523792 560604714 /nfs/dbraw/zinc/60/47/14/560604714.db2.gz JVUOXXNQZWNLDX-WOSRLPQWSA-N -1 0 410.308 2.094 50 5 HEBARM CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001129077 568772888 /nfs/dbraw/zinc/77/28/88/568772888.db2.gz UCDVVSCJPRNUIV-UHFFFAOYSA-N -1 0 413.477 2.426 50 5 HEBARM Cc1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])cc1C ZINC000028195822 568781990 /nfs/dbraw/zinc/78/19/90/568781990.db2.gz CJHULUHVYNHZCR-UHFFFAOYSA-N -1 0 413.477 2.263 50 5 HEBARM CCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C1=O ZINC000230038701 568803287 /nfs/dbraw/zinc/80/32/87/568803287.db2.gz WHOQXNBDZSLJMB-OXJNMPFZSA-N -1 0 400.435 2.375 50 5 HEBARM Cc1nc2sc(Cc3ccccc3)cc2c(=O)n1[N-]C(=O)c1nn(C)cc1[N+](=O)[O-] ZINC000002786202 568808431 /nfs/dbraw/zinc/80/84/31/568808431.db2.gz VDWKAXIEGGVLOG-UHFFFAOYSA-N -1 0 424.442 2.383 50 5 HEBARM COc1cccc(C2=NO[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4C)C(O)=C23)c1OC ZINC000102556973 560817877 /nfs/dbraw/zinc/81/78/77/560817877.db2.gz UWXKKHUMNBVSTH-YJBOKZPZSA-N -1 0 411.370 2.213 50 5 HEBARM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1c(C)nc2scc(C)n2c1=O ZINC000020178056 568592896 /nfs/dbraw/zinc/59/28/96/568592896.db2.gz HHPGWNBRVYDELU-UHFFFAOYSA-N -1 0 410.433 2.090 50 5 HEBARM Cc1cc2c(nc(C)n([N-]C(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)o3)c2=O)s1 ZINC000002778671 568807813 /nfs/dbraw/zinc/80/78/13/568807813.db2.gz CYJZZXSACMQNQY-UHFFFAOYSA-N -1 0 414.403 2.205 50 5 HEBARM COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000034924589 568832868 /nfs/dbraw/zinc/83/28/68/568832868.db2.gz JWEMRJPDJWWPNW-QGZVFWFLSA-N -1 0 423.389 2.223 50 5 HEBARM CC(C)(C)OC(=O)N[C@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)[O-] ZINC000002384951 569390243 /nfs/dbraw/zinc/39/02/43/569390243.db2.gz KPGVUOQMOHGHEW-GFCCVEGCSA-N -1 0 421.366 2.209 50 5 HEBARM O=C([O-])[C@H]1CCC(=O)N1S(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000012374662 569400551 /nfs/dbraw/zinc/40/05/51/569400551.db2.gz VIDFYWQCTXRSSE-OAHLLOKOSA-N -1 0 406.372 2.151 50 5 HEBARM COc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OC[C@H]2CCCO2)cc([N+](=O)[O-])c1[O-] ZINC000012416515 569400889 /nfs/dbraw/zinc/40/08/89/569400889.db2.gz YTYRLCRDULRQOT-WBMJQRKESA-N -1 0 421.406 2.001 50 5 HEBARM CC(C)[C@H](NC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1)C(=O)[O-] ZINC000005092095 559243471 /nfs/dbraw/zinc/24/34/71/559243471.db2.gz LZVIJZUOIDCKJX-DKGMDFAASA-N -1 0 401.375 2.184 50 5 HEBARM COc1ccc(COC(=O)c2nonc2[N-]Cn2nc(C)cc2C)cc1[N+](=O)[O-] ZINC000001068040 568766583 /nfs/dbraw/zinc/76/65/83/568766583.db2.gz JDAZLXLCEBJTRK-UHFFFAOYSA-N -1 0 402.367 2.226 50 5 HEBARM Cc1nn(C)c(C(=O)[N-]n2c(C)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1[N+](=O)[O-] ZINC000002777776 568807731 /nfs/dbraw/zinc/80/77/31/568807731.db2.gz AAZLYGAUTRLAPL-MRVPVSSYSA-N -1 0 416.463 2.225 50 5 HEBARM CCn1cc([N+](=O)[O-])c(C(=O)[N-]n2c(C)nc3sc4c(c3c2=O)CC[C@@H](C)C4)n1 ZINC000002779144 568808026 /nfs/dbraw/zinc/80/80/26/568808026.db2.gz NUMAIKJAPJAEAB-SECBINFHSA-N -1 0 416.463 2.400 50 5 HEBARM CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])c2cccc([N+](=O)[O-])c2)cc1 ZINC000003623279 568920698 /nfs/dbraw/zinc/92/06/98/568920698.db2.gz RNNZLYJYMFRCDJ-INIZCTEOSA-N -1 0 407.404 2.048 50 5 HEBARM COc1ccc(NC(=O)[C@@H]2CC2[N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000040115944 571173654 /nfs/dbraw/zinc/17/36/54/571173654.db2.gz CNPRBALOWOHNRD-UKRRQHHQSA-N -1 0 409.395 2.239 50 5 HEBARM CS(=O)(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])cc21 ZINC000009569518 132234457 /nfs/dbraw/zinc/23/44/57/132234457.db2.gz XJPXFLULMVWLPE-UHFFFAOYSA-N -1 0 411.461 2.108 50 5 HEBARM CCN1CCN([C@H](c2sc3nc(C)nn3c2[O-])c2ccc([N+](=O)[O-])cc2)CC1 ZINC000023157627 559022428 /nfs/dbraw/zinc/02/24/28/559022428.db2.gz OFYZKRCPKARWKX-HNNXBMFYSA-N -1 0 402.480 2.440 50 5 HEBARM CCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@@H](C)C[C@H]32)C1=O ZINC000230038719 568803257 /nfs/dbraw/zinc/80/32/57/568803257.db2.gz SCIVFTCMBZHOHJ-ADYAMRHXSA-N -1 0 400.435 2.231 50 5 HEBARM O=C([O-])CNC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Cl ZINC000003202849 568861470 /nfs/dbraw/zinc/86/14/70/568861470.db2.gz WVJOXOFOUGZQIL-OQLLNIDSSA-N -1 0 403.778 2.220 50 5 HEBARM COC(=O)C1=C(C(=O)[O-])NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000025759205 568914003 /nfs/dbraw/zinc/91/40/03/568914003.db2.gz GETMHKKRBXPTJZ-AWEZNQCLSA-N -1 0 404.375 2.019 50 5 HEBARM Cc1ccc([N-]S(=O)(=O)c2ccsc2[N+](=O)[O-])cc1S(=O)(=O)N(C)C ZINC000170617716 569247804 /nfs/dbraw/zinc/24/78/04/569247804.db2.gz IKJVEOLBJPCZRE-UHFFFAOYSA-N -1 0 405.479 2.016 50 5 HEBARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1csc([N+](=O)[O-])c1 ZINC000040134469 571187518 /nfs/dbraw/zinc/18/75/18/571187518.db2.gz CVTVQYDYRFWOIX-UHFFFAOYSA-N -1 0 405.417 2.499 50 5 HEBARM CCN1CCN([C@@H](c2sc3nc(C)nn3c2[O-])c2ccc([N+](=O)[O-])cc2)CC1 ZINC000023157630 559022444 /nfs/dbraw/zinc/02/24/44/559022444.db2.gz OFYZKRCPKARWKX-OAHLLOKOSA-N -1 0 402.480 2.440 50 5 HEBARM CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c(O)n(-c3ccccc3[N+](=O)[O-])c(=O)c1-2 ZINC000012412831 569400856 /nfs/dbraw/zinc/40/08/56/569400856.db2.gz IJHLTWABXCIDLM-FUHWJXTLSA-N -1 0 422.397 2.201 50 5 HEBARM COc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OC[C@H]2CCCO2)cc([N+](=O)[O-])c1[O-] ZINC000012416517 569400858 /nfs/dbraw/zinc/40/08/58/569400858.db2.gz YTYRLCRDULRQOT-MLGOLLRUSA-N -1 0 421.406 2.001 50 5 HEBARM O=C([O-])CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013857221 558886414 /nfs/dbraw/zinc/88/64/14/558886414.db2.gz JMSHPCVXJAPSEN-UHFFFAOYSA-N -1 0 400.343 2.438 50 5 HEBARM CCn1cc([N+](=O)[O-])c(C(=O)[N-]n2c(C)nc3sc4c(c3c2=O)CCCC4)n1 ZINC000002780533 568808320 /nfs/dbraw/zinc/80/83/20/568808320.db2.gz DZGPOBZIOPQVGV-UHFFFAOYSA-N -1 0 402.436 2.154 50 5 HEBARM O=C1N[C@H](c2ccccc2[N+](=O)[O-])C(=C([O-])c2cccnc2)[C@@](O)(C(F)(F)F)N1 ZINC000015906648 569020281 /nfs/dbraw/zinc/02/02/81/569020281.db2.gz DAGYAVSQCLBSSG-XJKCOSOUSA-N -1 0 410.308 2.094 50 5 HEBARM O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2cccnc2)[C@](O)(C(F)(F)F)N1 ZINC000015906054 569020315 /nfs/dbraw/zinc/02/03/15/569020315.db2.gz JVUOXXNQZWNLDX-IOASZLSFSA-N -1 0 410.308 2.094 50 5 HEBARM CS(=O)(=O)c1ccc(S([O-])=CC(=O)Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000006274891 569036528 /nfs/dbraw/zinc/03/65/28/569036528.db2.gz URAUTQXEKHNNHE-RUZDIDTESA-N -1 0 417.848 2.365 50 5 HEBARM COc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1[N+](=O)[O-] ZINC000016391705 569040859 /nfs/dbraw/zinc/04/08/59/569040859.db2.gz RCGXQVFSMIOYAO-NHYWBVRUSA-N -1 0 419.415 2.225 50 5 HEBARM O=C([O-])/C=C/C(=O)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@@]12C(=O)Nc1ccccc12 ZINC000009304938 571246539 /nfs/dbraw/zinc/24/65/39/571246539.db2.gz GCRLRAZMKHKUMW-NDDJGDGRSA-N -1 0 406.354 2.020 50 5 HEBARM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C)CC1 ZINC000008054865 132327240 /nfs/dbraw/zinc/32/72/40/132327240.db2.gz YJBPXWCXNVTYMV-UHFFFAOYSA-N -1 0 406.464 2.156 50 5 HEBARM O=C(NC1CCC(O)CC1)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000033028115 558851730 /nfs/dbraw/zinc/85/17/30/558851730.db2.gz SIUCHONNUFGUEL-UHFFFAOYSA-N -1 0 419.459 2.429 50 5 HEBARM COC(=O)C1=C(C)NC(=O)[C@@]1([N-]c1nc2ccc([N+](=O)[O-])cc2s1)C(F)(F)F ZINC000101153456 560788648 /nfs/dbraw/zinc/78/86/48/560788648.db2.gz AVWUQUDANLSUBE-CQSZACIVSA-N -1 0 416.337 2.494 50 5 HEBARM CCC(=O)N1N=C(c2c([O-])[nH]c(=S)n(C)c2=O)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101765812 560799438 /nfs/dbraw/zinc/79/94/38/560799438.db2.gz XYGWGUZWNWBLOF-LBPRGKRZSA-N -1 0 403.420 2.144 50 5 HEBARM CN1C2=C(C(=O)N(c3cccc(C(=O)[O-])c3)C2)[C@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000004753693 559050746 /nfs/dbraw/zinc/05/07/46/559050746.db2.gz LHHZWKFKFBTFDQ-KRWDZBQOSA-N -1 0 408.370 2.290 50 5 HEBARM COc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1[N+](=O)[O-] ZINC000101172368 560787784 /nfs/dbraw/zinc/78/77/84/560787784.db2.gz RCGXQVFSMIOYAO-ABAIWWIYSA-N -1 0 419.415 2.225 50 5 HEBARM CCC(=O)N1N=C(c2c([O-])n(C)c(=S)n(C)c2=O)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101765739 560799585 /nfs/dbraw/zinc/79/95/85/560799585.db2.gz OLCCIUSILARRNW-ZDUSSCGKSA-N -1 0 417.447 2.155 50 5 HEBARM O=C1N[C@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2cccnc2)[C@](O)(C(F)(F)F)N1 ZINC000001155320 568774246 /nfs/dbraw/zinc/77/42/46/568774246.db2.gz DITNEJNVBANGNY-ZENOOKHLSA-N -1 0 410.308 2.094 50 5 HEBARM Cc1c([N+](=O)[O-])c(C(=O)[N-]n2c(C)nc3sc4c(c3c2=O)CC[C@@H](C)C4)nn1C ZINC000002777754 568807664 /nfs/dbraw/zinc/80/76/64/568807664.db2.gz FAWNHVAFKLRFMB-MRVPVSSYSA-N -1 0 416.463 2.225 50 5 HEBARM COc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OC[C@@H]2CCCO2)cc([N+](=O)[O-])c1[O-] ZINC000012416512 569400862 /nfs/dbraw/zinc/40/08/62/569400862.db2.gz YTYRLCRDULRQOT-BLLLJJGKSA-N -1 0 421.406 2.001 50 5 HEBARM COCc1cc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)cc2c1OCOC2 ZINC000040150879 571199083 /nfs/dbraw/zinc/19/90/83/571199083.db2.gz HEOUMIJFUCFBOQ-UHFFFAOYSA-N -1 0 410.404 2.417 50 5 HEBARM Cc1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])c(C)c1 ZINC000028195809 558995589 /nfs/dbraw/zinc/99/55/89/558995589.db2.gz QGATXUKQGZFQMF-UHFFFAOYSA-N -1 0 413.477 2.263 50 5 HEBARM CC(C)[C@@H](NC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1)C(=O)[O-] ZINC000005092098 559243465 /nfs/dbraw/zinc/24/34/65/559243465.db2.gz LZVIJZUOIDCKJX-HFQYIWAZSA-N -1 0 401.375 2.184 50 5 HEBARM COCCNc1ccc([N+](=O)[O-])cc1C(=O)N(C)Cc1nc(=O)c2sccc2[n-]1 ZINC000024745468 568461020 /nfs/dbraw/zinc/46/10/20/568461020.db2.gz ATUPLFVWVORGKZ-UHFFFAOYSA-N -1 0 417.447 2.223 50 5 HEBARM Cc1c([N+](=O)[O-])c(C(=O)[N-]n2c(C)nc3sc4c(c3c2=O)CC[C@H](C)C4)nn1C ZINC000002777753 568807831 /nfs/dbraw/zinc/80/78/31/568807831.db2.gz FAWNHVAFKLRFMB-QMMMGPOBSA-N -1 0 416.463 2.225 50 5 HEBARM Cc1cc(=O)n2nc(CN(C(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3)[n-]c2n1 ZINC000015838479 569013716 /nfs/dbraw/zinc/01/37/16/569013716.db2.gz AYLQROYWSCKOMG-UHFFFAOYSA-N -1 0 404.386 2.481 50 5 HEBARM Cc1cccc(NC(=O)COc2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])cc2)c1 ZINC000009234629 569392014 /nfs/dbraw/zinc/39/20/14/569392014.db2.gz DRERXXIFEGSVDR-JXMROGBWSA-N -1 0 422.397 2.468 50 5 HEBARM CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c(O)n(-c3ccccc3[N+](=O)[O-])c(=O)c1-2 ZINC000100070641 559122563 /nfs/dbraw/zinc/12/25/63/559122563.db2.gz IJHLTWABXCIDLM-SJLPKXTDSA-N -1 0 422.397 2.201 50 5 HEBARM O=C([O-])CNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl ZINC000005104200 559245602 /nfs/dbraw/zinc/24/56/02/559245602.db2.gz MXCOMGZGIAVOKA-DHDCSXOGSA-N -1 0 403.778 2.220 50 5 HEBARM CCOC(=O)C1=CN(C)C=C(C(=O)OCC)C1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000035867437 569063255 /nfs/dbraw/zinc/06/32/55/569063255.db2.gz VIGIJDYTRIOOEA-UHFFFAOYSA-N -1 0 406.391 2.232 50 5 HEBARM CCn1cc(C)c(C(=O)[O-])c1CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000064980653 569140888 /nfs/dbraw/zinc/14/08/88/569140888.db2.gz SMSBXULMWDHUHA-UHFFFAOYSA-N -1 0 400.435 2.314 50 5 HEBARM COc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1[N+](=O)[O-] ZINC000008870273 571130248 /nfs/dbraw/zinc/13/02/48/571130248.db2.gz UHSDHJXMDMOPSP-HNNXBMFYSA-N -1 0 419.415 2.059 50 5 HEBARM CCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCN(C)CC3)c([O-])n2n1 ZINC000022854413 557838378 /nfs/dbraw/zinc/83/83/78/557838378.db2.gz YDCPUJKVFKXSLI-OAHLLOKOSA-N -1 0 402.480 2.304 50 5 HEBARM O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2cccnc2)[C@@](O)(C(F)(F)F)N1 ZINC000005523796 560604705 /nfs/dbraw/zinc/60/47/05/560604705.db2.gz JVUOXXNQZWNLDX-XJKCOSOUSA-N -1 0 410.308 2.094 50 5 HEBARM O=C([N-]OCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000029009358 568815013 /nfs/dbraw/zinc/81/50/13/568815013.db2.gz DOXCCIXKKVHDMF-SFHVURJKSA-N -1 0 419.459 2.386 50 5 HEBARM O=C([N-]OCc1ccccc1)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000029009362 568815111 /nfs/dbraw/zinc/81/51/11/568815111.db2.gz DOXCCIXKKVHDMF-GOSISDBHSA-N -1 0 419.459 2.386 50 5 HEBARM O=C(Nc1nncs1)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000012741606 568929713 /nfs/dbraw/zinc/92/97/13/568929713.db2.gz JTIWATOHXMIFSA-UHFFFAOYSA-N -1 0 405.417 2.499 50 5 HEBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ncnn2-c2ccccc2)cc1Br ZINC000328594113 569415578 /nfs/dbraw/zinc/41/55/78/569415578.db2.gz QTESXBWWBNSALP-UHFFFAOYSA-N -1 0 424.236 2.161 50 5 HEBARM O=C([O-])[C@@H]1CN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])c2cc(Cl)ccc2O1 ZINC000006183028 132309475 /nfs/dbraw/zinc/30/94/75/132309475.db2.gz IZOYMKYDTFRNHP-HNNXBMFYSA-N -1 0 412.807 2.430 50 5 HEBARM O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@H]32)C(=O)N1c1ccccc1 ZINC000229901215 558427135 /nfs/dbraw/zinc/42/71/35/558427135.db2.gz FPTLILCQASKCBJ-UWJYYQICSA-N -1 0 406.398 2.389 50 5 HEBARM CCC(=O)N1N=C(c2c([O-])n(C)c(=S)n(C)c2=O)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101765742 560799455 /nfs/dbraw/zinc/79/94/55/560799455.db2.gz OLCCIUSILARRNW-CYBMUJFWSA-N -1 0 417.447 2.155 50 5 HEBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000000789821 568474644 /nfs/dbraw/zinc/47/46/44/568474644.db2.gz YESCJUUHMHKYOW-UHFFFAOYSA-N -1 0 411.461 2.180 50 5 HEBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000002654407 568797612 /nfs/dbraw/zinc/79/76/12/568797612.db2.gz CMLJIOKSJUHBIN-UHFFFAOYSA-N -1 0 411.461 2.180 50 5 HEBARM COc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OCCSC)cc([N+](=O)[O-])c1[O-] ZINC000034846686 568829245 /nfs/dbraw/zinc/82/92/45/568829245.db2.gz DYRLJVMVAOETRF-AWEZNQCLSA-N -1 0 411.436 2.185 50 5 HEBARM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)C(F)F)cc2)cc1[N+](=O)[O-] ZINC000012532490 568844366 /nfs/dbraw/zinc/84/43/66/568844366.db2.gz WVZLXERRIWJNNQ-UHFFFAOYSA-N -1 0 422.387 2.401 50 5 HEBARM O=C([O-])[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000012374661 569400540 /nfs/dbraw/zinc/40/05/40/569400540.db2.gz VIDFYWQCTXRSSE-HNNXBMFYSA-N -1 0 406.372 2.151 50 5 HEBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(-c2ccc(=O)n(C)n2)cc1 ZINC000010324902 571300397 /nfs/dbraw/zinc/30/03/97/571300397.db2.gz REEGMJXFRSWMLY-UHFFFAOYSA-N -1 0 400.416 2.465 50 5 HEBARM