smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)[nH]1 ZINC000409321876 1069804846 /nfs/dbraw/zinc/80/48/46/1069804846.db2.gz VHQSLWSTRIPRFN-UTCJRWHESA-N -1 0 557.582 5.724 40 5 KKBBRM Cc1ccc(C(=O)[O-])cc1N1C(=O)c2cccc3c(Nc4ccc(Br)c(C)c4C)c([N+](=O)[O-])cc(c32)C1=O ZINC000408999124 1070374091 /nfs/dbraw/zinc/37/40/91/1070374091.db2.gz WMPDQEPQVBWJOV-UHFFFAOYSA-N -1 0 574.387 6.678 40 5 KKBBRM O=C([O-])c1ccc(COc2c(Cl)cc(/C=C3/SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)cc2Cl)cc1 ZINC000408917532 1071147347 /nfs/dbraw/zinc/14/73/47/1071147347.db2.gz WNLNCHLYVRGXES-SRZZPIQSSA-N -1 0 559.383 6.415 40 5 KKBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000408733961 1071568926 /nfs/dbraw/zinc/56/89/26/1071568926.db2.gz TVKWIBQZJXKZHC-WNOXZJQASA-N -1 0 723.783 5.851 40 5 KKBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000408733939 1071568976 /nfs/dbraw/zinc/56/89/76/1071568976.db2.gz SKQRIVQCMSPGDK-ZJTZAHLKSA-N -1 0 660.060 5.578 40 5 KKBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000408730873 1071584550 /nfs/dbraw/zinc/58/45/50/1071584550.db2.gz UZQQYRKAIWZRIF-YOURIZNBSA-N -1 0 689.338 5.197 40 5 KKBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408995815 1071622095 /nfs/dbraw/zinc/62/20/95/1071622095.db2.gz NMWYGOCCAIUKRF-QFDNUGPTSA-N -1 0 695.535 5.277 40 5 KKBBRM Cc1cc(C)c(CSc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4C(=O)[O-])cc3s2)c(C)c1 ZINC000408750814 1071674525 /nfs/dbraw/zinc/67/45/25/1071674525.db2.gz RZTSGLARAOMXOF-UHFFFAOYSA-N -1 0 507.593 6.373 40 5 KKBBRM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1ccc(Cl)cc1 ZINC000409321037 1072295694 /nfs/dbraw/zinc/29/56/94/1072295694.db2.gz DGMWZABBUMSALM-YVMONPNESA-N -1 0 569.739 5.202 40 5 KKBBRM CCOC(=O)c1sc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(C(=O)Nc2ccc(C)c(C)c2)c1C ZINC000409111970 1072391080 /nfs/dbraw/zinc/39/10/80/1072391080.db2.gz BBKYAWVFDNVOLR-UHFFFAOYSA-N -1 0 531.612 5.120 40 5 KKBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 ZINC000409336776 1072407504 /nfs/dbraw/zinc/40/75/04/1072407504.db2.gz VUXQQMKJOVDZFM-QJWUKVPRSA-N -1 0 703.365 5.506 40 5 KKBBRM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1cccc2ccccc21 ZINC000409342512 1072448644 /nfs/dbraw/zinc/44/86/44/1072448644.db2.gz FLXOZRKIDOBOHD-KHPPLWFESA-N -1 0 538.354 5.860 40 5 KKBBRM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409338971 1072479804 /nfs/dbraw/zinc/47/98/04/1072479804.db2.gz COWLIWFWJFEMOV-ZZXKWVIFSA-N -1 0 557.184 6.013 40 5 KKBBRM Cc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409386010 1072689563 /nfs/dbraw/zinc/68/95/63/1072689563.db2.gz NGDVCBDWDUNKHM-MTJSOVHGSA-N -1 0 537.619 5.877 40 5 KKBBRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000409380976 1072714086 /nfs/dbraw/zinc/71/40/86/1072714086.db2.gz CMZVVUDOHCYTNE-UXHICEINSA-N -1 0 614.407 5.107 40 5 KKBBRM O=C([O-])[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000409380973 1072715944 /nfs/dbraw/zinc/71/59/44/1072715944.db2.gz CMZVVUDOHCYTNE-PMACEKPBSA-N -1 0 614.407 5.107 40 5 KKBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)c(OCc3cccc4ccccc43)c(Br)c2)[nH]1 ZINC000409391023 1072728806 /nfs/dbraw/zinc/72/88/06/1072728806.db2.gz XLAUKHPHCDYTFD-CMDGGOBGSA-N -1 0 573.197 6.224 40 5 KKBBRM CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c1cc([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)cc2Cl ZINC000101027893 554564405 /nfs/dbraw/zinc/56/44/05/554564405.db2.gz JVKPCBRVLGBSSO-UHFFFAOYSA-N -1 0 543.985 5.487 40 5 KKBBRM Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102971353 555181658 /nfs/dbraw/zinc/18/16/58/555181658.db2.gz VIMRAHCTUDYZIT-GGXMVOPNSA-N -1 0 534.524 5.489 40 5 KKBBRM Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102971349 555181740 /nfs/dbraw/zinc/18/17/40/555181740.db2.gz VIMRAHCTUDYZIT-UHSQPCAPSA-N -1 0 534.524 5.489 40 5 KKBBRM CC(C)C1=C[C@]23CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2ccccc2[N+](=O)[O-])C(=O)[C@H]13 ZINC000105346801 571403435 /nfs/dbraw/zinc/40/34/35/571403435.db2.gz YGUPHSYJUKWQMM-OSGQGAKPSA-N -1 0 520.626 5.610 40 5 KKBBRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000150386457 571469291 /nfs/dbraw/zinc/46/92/91/571469291.db2.gz GGUUMDMQBFSYAB-UHFFFAOYSA-N -1 0 670.934 5.305 40 5 KKBBRM CCn1c(S/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631051 572287009 /nfs/dbraw/zinc/28/70/09/572287009.db2.gz BSIVGWWDSSRKJK-UCQKPKSFSA-N -1 0 615.893 7.086 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4cc(Cl)c([N+](=O)[O-])cc4Cl)o3)C(=O)[O-])n[nH]2)c1 ZINC000408631284 572287263 /nfs/dbraw/zinc/28/72/63/572287263.db2.gz DAGMXQHASORJCW-ZBKNUEDVSA-N -1 0 563.375 6.182 40 5 KKBBRM O=C([O-])C(=Cc1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408631673 572287883 /nfs/dbraw/zinc/28/78/83/572287883.db2.gz AHOXQWHPVSKYBM-MTJSOVHGSA-N -1 0 587.839 6.593 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632076 572288331 /nfs/dbraw/zinc/28/83/31/572288331.db2.gz DDIPOSKAICCMLC-BKUYFWCQSA-N -1 0 510.959 6.313 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3c(C)n(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408632190 572288425 /nfs/dbraw/zinc/28/84/25/572288425.db2.gz HVZQCHNCLJCZRY-YSMPRRRNSA-N -1 0 571.615 5.926 40 5 KKBBRM COc1ccc(-c2ccc(/C=C(\Sc3nnc(-c4cc(OC)cc(OC)c4)o3)C(=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000408632228 572288631 /nfs/dbraw/zinc/28/86/31/572288631.db2.gz IBQCYXUDIRZYGZ-MTJSOVHGSA-N -1 0 525.495 5.148 40 5 KKBBRM O=C([O-])/C(=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408632334 572288724 /nfs/dbraw/zinc/28/87/24/572288724.db2.gz DMQYPRHSOQROSN-ZDLGFXPLSA-N -1 0 504.307 6.429 40 5 KKBBRM O=C([O-])C(=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632993 572289551 /nfs/dbraw/zinc/28/95/51/572289551.db2.gz IPGHTEJWOLXMFN-QRVIBDJDSA-N -1 0 531.981 6.254 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc([N+](=O)[O-])ccc3Sc3ccc(Cl)cc3)C(=O)[O-])n[nH]2)c1 ZINC000408633201 572289858 /nfs/dbraw/zinc/28/98/58/572289858.db2.gz MGVNTHBFKJUZOH-WSDLNYQXSA-N -1 0 571.036 6.420 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C/c2cc([N+](=O)[O-])ccc2Sc2ccc(C)cc2)C(=O)[O-])o1 ZINC000408633715 572290510 /nfs/dbraw/zinc/29/05/10/572290510.db2.gz OSFTZABCRKJGPZ-WSDLNYQXSA-N -1 0 556.021 6.984 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)[O-])o1 ZINC000408634323 572291383 /nfs/dbraw/zinc/29/13/83/572291383.db2.gz UKCJPSMRLAIGND-GRSHGNNSSA-N -1 0 534.333 6.438 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)C(=O)[O-])o2)c1 ZINC000408634689 572291720 /nfs/dbraw/zinc/29/17/20/572291720.db2.gz WMWVNKCVCQBPND-JAIQZWGSSA-N -1 0 529.914 5.793 40 5 KKBBRM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000409345818 1070877036 /nfs/dbraw/zinc/87/70/36/1070877036.db2.gz KARZTWCTWCACLD-UTCJRWHESA-N -1 0 604.184 5.856 40 5 KKBBRM O=C([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1cnc(N2CCC(Cc3ccccc3)CC2)nc1COc1ccc(Cl)cc1 ZINC000585265728 1070995666 /nfs/dbraw/zinc/99/56/66/1070995666.db2.gz RNAOYMBMFPCROR-UHFFFAOYSA-N -1 0 622.103 5.195 40 5 KKBBRM O=C([O-])c1ccc(-c2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(c2ccc(C35CC6CC(CC(C6)C3)C5)cc2)C4=O)cc1 ZINC000408994011 1071561621 /nfs/dbraw/zinc/56/16/21/1071561621.db2.gz FCVYAQXGTRIXTR-UHFFFAOYSA-N -1 0 572.617 7.382 40 5 KKBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000409001917 1071643467 /nfs/dbraw/zinc/64/34/67/1071643467.db2.gz XYCBNGBDUXBEQY-GLSAMTQTSA-N -1 0 652.548 5.034 40 5 KKBBRM Cc1cc(Br)c(Nc2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(c2ccc(C(=O)[O-])cc2)C4=O)cc1C ZINC000408999079 1071655708 /nfs/dbraw/zinc/65/57/08/1071655708.db2.gz JXUDSFKZIVDLTH-UHFFFAOYSA-N -1 0 560.360 6.370 40 5 KKBBRM Cc1ccc(C(=O)CSc2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C(=O)[O-])cc3s2)cc1 ZINC000408750892 1071672673 /nfs/dbraw/zinc/67/26/73/1071672673.db2.gz TUUMFGFJQUPMLM-UHFFFAOYSA-N -1 0 507.549 5.438 40 5 KKBBRM COc1ccc(OC)c(CSc2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C(=O)[O-])cc3s2)c1 ZINC000408750362 1071677221 /nfs/dbraw/zinc/67/72/21/1071677221.db2.gz LUSITRLKJUBZAH-UHFFFAOYSA-N -1 0 525.564 5.465 40 5 KKBBRM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccccc1Cl ZINC000409321622 1072290409 /nfs/dbraw/zinc/29/04/09/1072290409.db2.gz IOEDCRKXZGTMKU-FPLPWBNLSA-N -1 0 522.739 5.360 40 5 KKBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409379679 1072721297 /nfs/dbraw/zinc/72/12/97/1072721297.db2.gz ZMLWVUSUOGMFAF-NHCUHLMSSA-N -1 0 644.433 5.115 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C(=O)[O-])o1 ZINC000408634197 195479543 /nfs/dbraw/zinc/47/95/43/195479543.db2.gz RYOFYGRLBJAIDL-KSEXSDGBSA-N -1 0 569.979 6.112 40 5 KKBBRM CC(CCC(=O)[O-])(c1ccc(OC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(OC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004721795 552472819 /nfs/dbraw/zinc/47/28/19/552472819.db2.gz JOBJOQOHDXIKBU-UHFFFAOYSA-N -1 0 614.567 6.896 40 5 KKBBRM CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)[C@H]13 ZINC000009033649 553201676 /nfs/dbraw/zinc/20/16/76/553201676.db2.gz BHKWBTATPFLOTL-LKVDQOIUSA-N -1 0 520.626 5.610 40 5 KKBBRM CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C)c([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc21 ZINC000016779786 553581818 /nfs/dbraw/zinc/58/18/18/553581818.db2.gz WHQGNLKTOMJRNN-UHFFFAOYSA-N -1 0 507.568 5.441 40 5 KKBBRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000100309809 554299305 /nfs/dbraw/zinc/29/93/05/554299305.db2.gz OUEAVSGZZHDXKI-UHFFFAOYSA-N -1 0 547.774 5.651 40 5 KKBBRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100311094 554300655 /nfs/dbraw/zinc/30/06/55/554300655.db2.gz ADHOHGGSYBRYSM-UHFFFAOYSA-N -1 0 547.774 5.651 40 5 KKBBRM Cc1cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)ccc1[N+](=O)[O-] ZINC000100311777 554301270 /nfs/dbraw/zinc/30/12/70/554301270.db2.gz SBDFOBRWTOFAIV-UHFFFAOYSA-N -1 0 527.356 5.306 40 5 KKBBRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1 ZINC000059887993 554470005 /nfs/dbraw/zinc/47/00/05/554470005.db2.gz ZTNJGDKHEFZEFR-LGUFXXKBSA-N -1 0 543.601 5.892 40 5 KKBBRM O=C([O-])c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)o1 ZINC000224786888 571617056 /nfs/dbraw/zinc/61/70/56/571617056.db2.gz FUSVXAYKHCALRF-WDYNHAJCSA-N -1 0 594.674 7.276 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408630804 572286545 /nfs/dbraw/zinc/28/65/45/572286545.db2.gz BFSNKQOYSBDNGG-OYKKKHCWSA-N -1 0 550.593 5.985 40 5 KKBBRM CCn1c(S/C(=C\c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631783 572288068 /nfs/dbraw/zinc/28/80/68/572288068.db2.gz GKIPBRDQMFDYNX-NVMPUMLXSA-N -1 0 673.751 8.233 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)C(=O)[O-])n[nH]1 ZINC000408631826 572288080 /nfs/dbraw/zinc/28/80/80/572288080.db2.gz LYLDKLAEQOXGJS-SRZZPIQSSA-N -1 0 575.455 7.064 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc([N+](=O)[O-])ccc2N2CCCCC2)C(=O)[O-])n[nH]1 ZINC000408632451 572288865 /nfs/dbraw/zinc/28/88/65/572288865.db2.gz QDULBODKNLJAEX-UDWIEESQSA-N -1 0 515.979 5.250 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)[O-])n[nH]1 ZINC000408632589 572289039 /nfs/dbraw/zinc/28/90/39/572289039.db2.gz JSSBGVXDQLYOJO-GRSHGNNSSA-N -1 0 533.349 6.173 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)C(=O)[O-])n[nH]1 ZINC000408632776 572289237 /nfs/dbraw/zinc/28/92/37/572289237.db2.gz SJMIJZRKWHWODP-JAIQZWGSSA-N -1 0 512.931 5.828 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C/c2cc([N+](=O)[O-])ccc2N2CCCC2)C(=O)[O-])o1 ZINC000408633146 572289822 /nfs/dbraw/zinc/28/98/22/572289822.db2.gz LUOMYIVMFLAYKW-YBFXNURJSA-N -1 0 502.936 5.125 40 5 KKBBRM CCn1c(S/C(=C/c2cc([N+](=O)[O-])ccc2N2CCCCCC2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633121 572289844 /nfs/dbraw/zinc/28/98/44/572289844.db2.gz LQYVZKACABBPFX-CJLVFECKSA-N -1 0 528.034 6.125 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3cccc([N+](=O)[O-])c3C)o2)C(=O)[O-])n[nH]1 ZINC000408633540 572290275 /nfs/dbraw/zinc/29/02/75/572290275.db2.gz ZTQXCVNXGCNVKR-JAIQZWGSSA-N -1 0 512.931 5.828 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C(=O)[O-])n[nH]2)c1 ZINC000408633635 572290486 /nfs/dbraw/zinc/29/04/86/572290486.db2.gz OHOSQMBKTVJNKG-KSEXSDGBSA-N -1 0 534.550 5.194 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)[O-])o1 ZINC000408633837 572290752 /nfs/dbraw/zinc/29/07/52/572290752.db2.gz PWAJOMXXPOKVJC-GRSHGNNSSA-N -1 0 534.333 6.438 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633925 572290870 /nfs/dbraw/zinc/29/08/70/572290870.db2.gz NMOCWLVKYHXUEK-NDENLUEZSA-N -1 0 531.377 6.658 40 5 KKBBRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408634210 572291252 /nfs/dbraw/zinc/29/12/52/572291252.db2.gz SDBSKNKUIVXQFV-VYYCAZPPSA-N -1 0 606.657 6.086 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C(=O)[O-])n[nH]2)c1 ZINC000408634732 572291806 /nfs/dbraw/zinc/29/18/06/572291806.db2.gz WZVAZWDHNIIFME-JAIQZWGSSA-N -1 0 528.930 5.528 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C/c3cc([N+](=O)[O-])ccc3Sc3ccc(Cl)cc3)C(=O)[O-])o2)c1 ZINC000408634908 572291912 /nfs/dbraw/zinc/29/19/12/572291912.db2.gz XWSINXSVIWGDDZ-WSDLNYQXSA-N -1 0 572.020 6.684 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4cccc([N+](=O)[O-])c4C)o3)C(=O)[O-])n[nH]2)c1 ZINC000408634944 572292050 /nfs/dbraw/zinc/29/20/50/572292050.db2.gz YERRBDQIXAXCTN-MTJSOVHGSA-N -1 0 508.512 5.183 40 5 KKBBRM O=C([O-])C(=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408635196 572292279 /nfs/dbraw/zinc/29/22/79/572292279.db2.gz XXZCKYPATSPLAU-ZDLGFXPLSA-N -1 0 503.323 6.165 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3C)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408635253 572292295 /nfs/dbraw/zinc/29/22/95/572292295.db2.gz ZOGNPNFDQCTMGR-BKUYFWCQSA-N -1 0 510.959 6.313 40 5 KKBBRM O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1Cc1cccc(Cl)c1 ZINC000585265424 1069815867 /nfs/dbraw/zinc/81/58/67/1069815867.db2.gz KZRNUUIAKAJOMQ-UHFFFAOYSA-N -1 0 606.104 5.207 40 5 KKBBRM O=c1/c(=C\c2cc(Br)cc(Cl)c2[O-])sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000408841602 1070045119 /nfs/dbraw/zinc/04/51/19/1070045119.db2.gz LYMFAECCAYBYKO-SEXPAEGTSA-N -1 0 594.874 5.348 40 5 KKBBRM O=C([O-])COc1ccccc1[C@H]1N(Cc2ccccc2)C(=O)c2cc([N+](=O)[O-])ccc2N1Cc1ccccc1 ZINC000409118396 1070544356 /nfs/dbraw/zinc/54/43/56/1070544356.db2.gz QAGJSORAWSZEDI-GDLZYMKVSA-N -1 0 523.545 5.420 40 5 KKBBRM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1cccc2ccccc21 ZINC000409323081 1070812580 /nfs/dbraw/zinc/81/25/80/1070812580.db2.gz NACBWHXODLSYJJ-KTKRTIGZSA-N -1 0 524.327 5.470 40 5 KKBBRM O=C([O-])[C@H](CCCCNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000642811034 1071206592 /nfs/dbraw/zinc/20/65/92/1071206592.db2.gz SSGITEQCSCXMRC-VWLOTQADSA-N -1 0 534.525 5.077 40 5 KKBBRM O=C([O-])c1c(C(=O)Nc2ccc3nc(SCc4cccc5ccccc54)sc3c2)cccc1[N+](=O)[O-] ZINC000408751200 1071671158 /nfs/dbraw/zinc/67/11/58/1071671158.db2.gz XQGOABLNVYKVTE-UHFFFAOYSA-N -1 0 515.572 6.601 40 5 KKBBRM Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3C(=O)[O-])cc2s1 ZINC000408750666 1071674937 /nfs/dbraw/zinc/67/49/37/1071674937.db2.gz QCEQFPNGLRAHCT-UHFFFAOYSA-N -1 0 522.564 5.194 40 5 KKBBRM Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)[O-])cc2s1 ZINC000408750414 1071675541 /nfs/dbraw/zinc/67/55/41/1071675541.db2.gz MNVGSMGCKCLVNT-UHFFFAOYSA-N -1 0 522.564 5.194 40 5 KKBBRM O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc2nc(SCc3ccc(Cl)cc3Cl)sc2c1 ZINC000408750534 1071676056 /nfs/dbraw/zinc/67/60/56/1071676056.db2.gz OOETVANYRFMLSC-UHFFFAOYSA-N -1 0 534.402 6.754 40 5 KKBBRM Cc1cccc(C)c1NC(=O)CSc1nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)[O-])cc2s1 ZINC000408750333 1071677210 /nfs/dbraw/zinc/67/72/10/1071677210.db2.gz LPKNAMIEIQYMTR-UHFFFAOYSA-N -1 0 536.591 5.503 40 5 KKBBRM O=C([O-])c1c(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(Cl)cc4)sc3c2)cccc1[N+](=O)[O-] ZINC000408749829 1071680544 /nfs/dbraw/zinc/68/05/44/1071680544.db2.gz JDXHKIKWEFMHBL-UHFFFAOYSA-N -1 0 542.982 5.539 40 5 KKBBRM Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4C(=O)[O-])cc3s2)c(C)c1 ZINC000408748429 1071692516 /nfs/dbraw/zinc/69/25/16/1071692516.db2.gz AFLPELSBJNGKMG-UHFFFAOYSA-N -1 0 536.591 5.503 40 5 KKBBRM CCOC(=O)c1c([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)oc(-c2ccccc2)c1-c1ccccc1 ZINC000409109548 1072399889 /nfs/dbraw/zinc/39/98/89/1072399889.db2.gz HBWFBCRFRXBMLQ-UHFFFAOYSA-N -1 0 506.536 5.808 40 5 KKBBRM O=C([O-])COc1ccccc1[C@@H]1N(Cc2ccccc2)C(=O)c2cc([N+](=O)[O-])ccc2N1Cc1ccccc1 ZINC000409118397 1072441216 /nfs/dbraw/zinc/44/12/16/1072441216.db2.gz QAGJSORAWSZEDI-LJAQVGFWSA-N -1 0 523.545 5.420 40 5 KKBBRM O=c1[nH]c(C=Cc2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)nc([O-])c1[N+](=O)[O-] ZINC000409340243 1072467398 /nfs/dbraw/zinc/46/73/98/1072467398.db2.gz STLPSDDDXDTMOH-WAYWQWQTSA-N -1 0 557.582 5.724 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C(=O)[O-])o1 ZINC000408634188 195479383 /nfs/dbraw/zinc/47/93/83/195479383.db2.gz RVCCFRXGZHNVHH-FMCGGJTJSA-N -1 0 569.979 6.112 40 5 KKBBRM O=C([O-])/C(=C/c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1)Sc1nc2ccccc2o1 ZINC000408635358 195484480 /nfs/dbraw/zinc/48/44/80/195484480.db2.gz ZVGGTKVWMHQEGL-BRPDVVIDSA-N -1 0 559.603 8.079 40 5 KKBBRM CC(CCC(=O)[O-])(c1ccc(OC(=O)Nc2cccc([N+](=O)[O-])c2)cc1)c1ccc(OC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000004721799 552472752 /nfs/dbraw/zinc/47/27/52/552472752.db2.gz VVTPUQCDZMXVJM-UHFFFAOYSA-N -1 0 614.567 6.896 40 5 KKBBRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000100310220 554300037 /nfs/dbraw/zinc/30/00/37/554300037.db2.gz ODBZIUHWDKYQLH-UHFFFAOYSA-N -1 0 547.774 5.651 40 5 KKBBRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1cc([N+](=O)[O-])ccc1Br ZINC000100310599 554300597 /nfs/dbraw/zinc/30/05/97/554300597.db2.gz KKNQPXASACVPRV-UHFFFAOYSA-N -1 0 592.225 5.760 40 5 KKBBRM O=C([O-])c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000224783713 571616711 /nfs/dbraw/zinc/61/67/11/571616711.db2.gz LVWNRFIJVSJIIR-URLMMPGGSA-N -1 0 593.690 6.807 40 5 KKBBRM O=C([O-])c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)c1 ZINC000224787127 571617122 /nfs/dbraw/zinc/61/71/22/571617122.db2.gz NDGRNTHCDZVMSJ-URLMMPGGSA-N -1 0 594.674 7.276 40 5 KKBBRM O=C([O-])c1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)c3ccccc32)o1 ZINC000408543581 572213381 /nfs/dbraw/zinc/21/33/81/572213381.db2.gz OYEWDITWPDVQOA-JJFYIABZSA-N -1 0 503.492 5.126 40 5 KKBBRM COc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000408612627 572277030 /nfs/dbraw/zinc/27/70/30/572277030.db2.gz TUHQINOADJKNIF-UHFFFAOYSA-N -1 0 588.276 6.329 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)[O-])o1 ZINC000408630781 572286572 /nfs/dbraw/zinc/28/65/72/572286572.db2.gz BDDMHFZNVYKZPQ-JJFYIABZSA-N -1 0 618.849 6.866 40 5 KKBBRM CCN(CC)c1ccc([N+](=O)[O-])cc1C=C(Sc1n[nH]c(-c2cc(Cl)ccc2OC)n1)C(=O)[O-] ZINC000408630826 572286697 /nfs/dbraw/zinc/28/66/97/572286697.db2.gz CZBVITMHDOXFNN-YBFXNURJSA-N -1 0 503.968 5.106 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)[O-])n[nH]1 ZINC000408630953 572286789 /nfs/dbraw/zinc/28/67/89/572286789.db2.gz DZDSXDNMXUUXIE-JAIQZWGSSA-N -1 0 512.931 5.828 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc(F)c([N+](=O)[O-])c3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631134 572287141 /nfs/dbraw/zinc/28/71/41/572287141.db2.gz CHLAYHBKWHCNCX-XKZIYDEJSA-N -1 0 540.529 5.507 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C/c3ccc(Sc4ccc(C)cc4)c([N+](=O)[O-])c3)C(=O)[O-])o2)c1 ZINC000408631627 572287776 /nfs/dbraw/zinc/28/77/76/572287776.db2.gz GAYYCBIECBUNKT-FOKLQQMPSA-N -1 0 551.602 6.339 40 5 KKBBRM Cc1ccc(Sc2ccc(C=C(Sc3n[nH]c(-c4ccc(Cl)cc4)n3)C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000408631747 572287913 /nfs/dbraw/zinc/28/79/13/572287913.db2.gz BMYGPQJNCLTUST-FYJGNVAPSA-N -1 0 525.011 6.711 40 5 KKBBRM O=C([O-])C(=Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408633010 572289579 /nfs/dbraw/zinc/28/95/79/572289579.db2.gz IWQDMJDPGOZLPD-ZDLGFXPLSA-N -1 0 503.323 6.165 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408633145 572289847 /nfs/dbraw/zinc/28/98/47/572289847.db2.gz WKFUMOPHIXIPSB-MSXFZWOLSA-N -1 0 562.007 6.263 40 5 KKBBRM O=C([O-])/C(=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408633238 572289924 /nfs/dbraw/zinc/28/99/24/572289924.db2.gz JFMBNNBLNRXAES-BKUYFWCQSA-N -1 0 509.927 6.095 40 5 KKBBRM CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408633738 572290422 /nfs/dbraw/zinc/29/04/22/572290422.db2.gz LWDJPGKJDWWCDP-UCQKPKSFSA-N -1 0 553.980 6.494 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C/c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)C(=O)[O-])o1 ZINC000408633782 572290616 /nfs/dbraw/zinc/29/06/16/572290616.db2.gz PIQSOIUNZDTZAT-SRZZPIQSSA-N -1 0 576.439 7.329 40 5 KKBBRM CCn1c(S/C(=C\c2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633757 572290626 /nfs/dbraw/zinc/29/06/26/572290626.db2.gz OZJVRZAZGCEGSU-QQXSKIMKSA-N -1 0 574.062 7.056 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)[O-])o1 ZINC000408633769 572290650 /nfs/dbraw/zinc/29/06/50/572290650.db2.gz PCSBCYHSGVADBY-GRSHGNNSSA-N -1 0 578.784 6.547 40 5 KKBBRM CCn1c(S/C(=C\c2c3ccccc3cc3ccccc32)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634046 572290935 /nfs/dbraw/zinc/29/09/35/572290935.db2.gz RIZZVDOXEYXMTO-ONUIUJJFSA-N -1 0 511.603 6.506 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C(=O)[O-])o2)c1 ZINC000408634498 572291505 /nfs/dbraw/zinc/29/15/05/572291505.db2.gz VKRNXQCMMVNFGM-JAIQZWGSSA-N -1 0 529.914 5.793 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C(=O)[O-])o2)c1 ZINC000408634508 572291587 /nfs/dbraw/zinc/29/15/87/572291587.db2.gz VNWCQXVHSOZKHQ-MTJSOVHGSA-N -1 0 509.496 5.448 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3C)o2)C(=O)[O-])o1 ZINC000408634945 572292094 /nfs/dbraw/zinc/29/20/94/572292094.db2.gz YEUOFWMYXLLFFO-JAIQZWGSSA-N -1 0 513.915 6.093 40 5 KKBBRM O=C([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCC1CCCCC1 ZINC000585265291 1070997510 /nfs/dbraw/zinc/99/75/10/1070997510.db2.gz HEAKPTCNBLFYQD-UHFFFAOYSA-N -1 0 591.734 5.476 40 5 KKBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 ZINC000408733365 1071571336 /nfs/dbraw/zinc/57/13/36/1071571336.db2.gz HNISRWBJWIZXMY-VPHSIRQSSA-N -1 0 639.642 5.233 40 5 KKBBRM O=C([O-])[C@H]1CS[C@H](c2ccc(Sc3nc4ccc(NC(=O)c5ccc(Cl)cc5)cc4s3)c([N+](=O)[O-])c2)N1 ZINC000408992464 1071573157 /nfs/dbraw/zinc/57/31/57/1071573157.db2.gz SAVHFTUBLZVTSD-VGOFRKELSA-N -1 0 573.077 6.050 40 5 KKBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c(I)c3)c(=O)n2[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 ZINC000408732972 1071576311 /nfs/dbraw/zinc/57/63/11/1071576311.db2.gz CBWLALHIDHRDIX-QJWUKVPRSA-N -1 0 797.365 5.190 40 5 KKBBRM O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(Cl)cc3)sc2c1 ZINC000408751439 1071670151 /nfs/dbraw/zinc/67/01/51/1071670151.db2.gz ZKHCZWCRSGOJCJ-UHFFFAOYSA-N -1 0 542.982 5.539 40 5 KKBBRM O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(Br)cc3)sc2c1 ZINC000408748878 1071688780 /nfs/dbraw/zinc/68/87/80/1071688780.db2.gz CLRMCZJMBVKIIK-UHFFFAOYSA-N -1 0 572.418 5.893 40 5 KKBBRM O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc2nc(SCc3ccc(Br)cc3Br)sc2c1 ZINC000408748667 1071689508 /nfs/dbraw/zinc/68/95/08/1071689508.db2.gz BPVURZRWGKXZQW-UHFFFAOYSA-N -1 0 623.304 6.972 40 5 KKBBRM CC(C)c1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3C(=O)[O-])cc2s1 ZINC000408748477 1071693080 /nfs/dbraw/zinc/69/30/80/1071693080.db2.gz AUCZQFJCNLHDGS-UHFFFAOYSA-N -1 0 550.618 6.009 40 5 KKBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)[nH]1 ZINC000409389031 1072734174 /nfs/dbraw/zinc/73/41/74/1072734174.db2.gz OLVUYWMJQGNKDU-HNQUOIGGSA-N -1 0 622.104 6.211 40 5 KKBBRM CC(C)(C)c1ccc(OCCOc2cc(Br)ccc2C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1 ZINC000409389004 1072735195 /nfs/dbraw/zinc/73/51/95/1072735195.db2.gz 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ZINC000100988478 554549170 /nfs/dbraw/zinc/54/91/70/554549170.db2.gz BBWHDXQVADKUQC-UHFFFAOYSA-N -1 0 577.527 5.339 40 5 KKBBRM O=C(Nc1ccccc1[N+](=O)[O-])C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102933788 555161081 /nfs/dbraw/zinc/16/10/81/555161081.db2.gz NXGPSBMKJWIUQL-LBNVMWSVSA-N -1 0 520.497 5.180 40 5 KKBBRM C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC ZINC000150338699 562843114 /nfs/dbraw/zinc/84/31/14/562843114.db2.gz YTZALCGQUPRCGW-ZSFNYQMMSA-N -1 0 718.807 6.527 40 5 fda KKBBRM O=C([O-])c1cccc(-c2ccc(/C=c3/sc4n(c3=O)[C@H](c3cccc([N+](=O)[O-])c3)C3=C(N=4)c4ccccc4CC3)o2)c1 ZINC000208231867 571573399 /nfs/dbraw/zinc/57/33/99/571573399.db2.gz LICNTIFELLNVBY-NULZLWRNSA-N -1 0 575.602 5.185 40 5 KKBBRM O=C([O-])c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000224783475 571616740 /nfs/dbraw/zinc/61/67/40/571616740.db2.gz HROXHLDEYWSGDY-WDYNHAJCSA-N -1 0 593.690 6.807 40 5 KKBBRM COc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408607238 572275075 /nfs/dbraw/zinc/27/50/75/572275075.db2.gz JGHSVBSEAUCHMW-UHFFFAOYSA-N -1 0 565.276 5.219 40 5 KKBBRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408607325 572275179 /nfs/dbraw/zinc/27/51/79/572275179.db2.gz JYLOZJIMJLBAJY-UHFFFAOYSA-N -1 0 548.333 5.487 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408631357 572287449 /nfs/dbraw/zinc/28/74/49/572287449.db2.gz DLDZUBLBDMWADG-MXAYSNPKSA-N -1 0 557.588 5.618 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631480 572287600 /nfs/dbraw/zinc/28/76/00/572287600.db2.gz FBWCCNQHBAFJGQ-MXAYSNPKSA-N -1 0 562.604 5.687 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C(=O)[O-])o2)c1 ZINC000408631779 572288046 /nfs/dbraw/zinc/28/80/46/572288046.db2.gz GJUHZOWOJXBFIV-JAIQZWGSSA-N -1 0 529.914 5.793 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C/c3cc([N+](=O)[O-])ccc3Sc3ccc(C)cc3)C(=O)[O-])o2)c1 ZINC000408632169 572288466 /nfs/dbraw/zinc/28/84/66/572288466.db2.gz HSTCFIBZCLLARP-YDZHTSKRSA-N -1 0 551.602 6.339 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C/c3cc([N+](=O)[O-])ccc3Sc3ccccc3)C(=O)[O-])o2)c1 ZINC000408632467 572288830 /nfs/dbraw/zinc/28/88/30/572288830.db2.gz JBOFYGZEUPMTHK-LPYMAVHISA-N -1 0 537.575 6.031 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C(=O)[O-])n[nH]1 ZINC000408633073 572289721 /nfs/dbraw/zinc/28/97/21/572289721.db2.gz VRUPZADLRSTCJS-SRZZPIQSSA-N -1 0 575.455 7.064 40 5 KKBBRM CCn1c(S/C(=C/c2cc([N+](=O)[O-])ccc2Sc2ccc(C)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633441 572290089 /nfs/dbraw/zinc/29/00/89/572290089.db2.gz MYECZMLATRMAIM-MFKUBSTISA-N -1 0 578.672 6.568 40 5 KKBBRM COc1ccc(-c2ccc(C=C(Sc3n[nH]c(-c4cc(Cl)ccc4OC)n3)C(=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000408633532 572290265 /nfs/dbraw/zinc/29/02/65/572290265.db2.gz ZNLHSJSNTDPKTK-JAIQZWGSSA-N -1 0 528.930 5.528 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633748 572290575 /nfs/dbraw/zinc/29/05/75/572290575.db2.gz LZJVRKPELYPIKB-BKUYFWCQSA-N -1 0 526.958 6.013 40 5 KKBBRM CCn1c(S/C(=C/c2cc([N+](=O)[O-])ccc2N2CCCCC2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633797 572290629 /nfs/dbraw/zinc/29/06/29/572290629.db2.gz PNLDEZOCFUDBKD-RCCKNPSSSA-N -1 0 514.007 5.735 40 5 KKBBRM CCn1c(S/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633927 572290827 /nfs/dbraw/zinc/29/08/27/572290827.db2.gz NRALXVZIPOIYKU-HAHDFKILSA-N -1 0 536.997 6.323 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C/c3ccc(Sc4ccc(Cl)cc4)c([N+](=O)[O-])c3)C(=O)[O-])o2)c1 ZINC000408634037 572290954 /nfs/dbraw/zinc/29/09/54/572290954.db2.gz RGGCWOHROYLHDH-LSHDLFTRSA-N -1 0 572.020 6.684 40 5 KKBBRM Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1 ZINC000408634401 572291366 /nfs/dbraw/zinc/29/13/66/572291366.db2.gz QSYWFONKCSNBKW-FYJGNVAPSA-N -1 0 525.011 6.711 40 5 KKBBRM Cc1c(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 ZINC000408634449 572291492 /nfs/dbraw/zinc/29/14/92/572291492.db2.gz RKFFWVZSBXANCJ-OYKKKHCWSA-N -1 0 546.992 6.827 40 5 KKBBRM Cc1ccc(Sc2ccc(/C=C(/Sc3nnc(-c4ccc(Cl)cc4)o3)C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000408634437 572291527 /nfs/dbraw/zinc/29/15/27/572291527.db2.gz REXWVFVCNQKOLQ-FYJGNVAPSA-N -1 0 525.995 6.976 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634767 572291799 /nfs/dbraw/zinc/29/17/99/572291799.db2.gz UFAQWDAFUZOJPP-HAHDFKILSA-N -1 0 536.997 6.323 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)C(=O)[O-])o2)c1 ZINC000408635141 572292164 /nfs/dbraw/zinc/29/21/64/572292164.db2.gz ZGNPUYRBFDSAOU-MTJSOVHGSA-N -1 0 509.496 5.448 40 5 KKBBRM O=C([O-])/C(=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408635247 572292339 /nfs/dbraw/zinc/29/23/39/572292339.db2.gz YNXCZNWCNLNIGV-ZDLGFXPLSA-N -1 0 504.307 6.429 40 5 KKBBRM O=c1[nH]c(C=Cc2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)nc([O-])c1[N+](=O)[O-] ZINC000409345879 1070877492 /nfs/dbraw/zinc/87/74/92/1070877492.db2.gz MAHGOFZKWSGTKH-UTCJRWHESA-N -1 0 557.582 5.724 40 5 KKBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)[nH]1 ZINC000409388596 1070910907 /nfs/dbraw/zinc/91/09/07/1070910907.db2.gz MTRGYBIOJCPELZ-GORDUTHDSA-N -1 0 513.131 5.615 40 5 KKBBRM CC(C)CCC[C@]1(C)Oc2cc(CCC(=O)[N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2[C@@H]2O[C@H](C)CC[C@H]21 ZINC000585268248 1071015731 /nfs/dbraw/zinc/01/57/31/1071015731.db2.gz YHEGRSBYHVTNOX-BFYHCKCDSA-N -1 0 558.697 5.866 40 5 KKBBRM Cc1ccc(C(=O)Nc2ccc3nc(Sc4ccc([C@@H]5N[C@@H](C(=O)[O-])CS5)cc4[N+](=O)[O-])sc3c2)cc1 ZINC000408994278 1071559491 /nfs/dbraw/zinc/55/94/91/1071559491.db2.gz YXKPWVJOKUDKTN-WZONZLPQSA-N -1 0 552.659 5.705 40 5 KKBBRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000408750436 1071675525 /nfs/dbraw/zinc/67/55/25/1071675525.db2.gz MYUDSOGDOJRXNI-UHFFFAOYSA-N -1 0 781.096 8.497 40 5 KKBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)[nH]1 ZINC000409322078 1072286601 /nfs/dbraw/zinc/28/66/01/1072286601.db2.gz WFWDSJVLOHMQLT-RJRFIUFISA-N -1 0 592.027 6.377 40 5 KKBBRM O=C([O-])c1cccc(-c2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(c2ccc(C35CC6CC(CC(C6)C3)C5)cc2)C4=O)c1 ZINC000409336309 1072331236 /nfs/dbraw/zinc/33/12/36/1072331236.db2.gz NIJNLXDUZJYKDC-UHFFFAOYSA-N -1 0 572.617 7.382 40 5 KKBBRM CCn1c(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C ZINC000409166702 1072702340 /nfs/dbraw/zinc/70/23/40/1072702340.db2.gz GCAVPVYLHAVMJQ-HXUWFJFHSA-N -1 0 567.455 5.077 40 5 KKBBRM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCCOc1ccc(C(C)(C)C)cc1 ZINC000409389612 1072731405 /nfs/dbraw/zinc/73/14/05/1072731405.db2.gz QPMRLEUEBHICBO-BJMVGYQFSA-N -1 0 560.401 5.493 40 5 KKBBRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3OC)S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c1 ZINC000409178889 1072814662 /nfs/dbraw/zinc/81/46/62/1072814662.db2.gz JKRPKUGBXQUOTF-UHFFFAOYSA-N -1 0 705.167 5.217 40 5 KKBBRM CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)cc2C ZINC000016779634 553581947 /nfs/dbraw/zinc/58/19/47/553581947.db2.gz VLVPOFOEXDUKOT-UHFFFAOYSA-N -1 0 507.568 5.441 40 5 KKBBRM CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2[N+](=O)[O-])C(=O)[C@@H]13 ZINC000035851998 554083932 /nfs/dbraw/zinc/08/39/32/554083932.db2.gz YGUPHSYJUKWQMM-NSAKTPIFSA-N -1 0 520.626 5.610 40 5 KKBBRM O=S(=O)([N-]c1nccs1)c1ccc(/N=c2\oc3ccc4ccccc4c3cc2-c2nc3ccccc3s2)cc1 ZINC000100922629 554522337 /nfs/dbraw/zinc/52/23/37/554522337.db2.gz BLRQADMEORJSOI-QVTSOHHYSA-N -1 0 566.689 7.352 40 5 KKBBRM O=c1/c(=C\c2cc(I)c([O-])c([N+](=O)[O-])c2)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000163230489 571533652 /nfs/dbraw/zinc/53/36/52/571533652.db2.gz ZMXXTABMMIVJHK-LYRGBEMXSA-N -1 0 686.325 5.300 40 5 KKBBRM O=C([O-])c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)cc1 ZINC000224787319 571617110 /nfs/dbraw/zinc/61/71/10/571617110.db2.gz YJIWQYUNGIDRGE-URLMMPGGSA-N -1 0 594.674 7.276 40 5 KKBBRM O=C([O-])c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)cc1 ZINC000224787231 571617139 /nfs/dbraw/zinc/61/71/39/571617139.db2.gz YJIWQYUNGIDRGE-FQLXRVMXSA-N -1 0 594.674 7.276 40 5 KKBBRM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)o1 ZINC000224789021 571617245 /nfs/dbraw/zinc/61/72/45/571617245.db2.gz NKBCIVXMVRWZPV-IHLOFXLRSA-N -1 0 608.701 7.585 40 5 KKBBRM CCOc1cc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408630752 572286584 /nfs/dbraw/zinc/28/65/84/572286584.db2.gz CLDIDTOTJPLRHT-CFRMEGHHSA-N -1 0 583.022 6.237 40 5 KKBBRM CCn1c(S/C(=C/c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631015 572286838 /nfs/dbraw/zinc/28/68/38/572286838.db2.gz BPXIPYPDWCYRAM-ZVHZXABRSA-N -1 0 599.090 6.913 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)[O-])n[nH]1 ZINC000408631214 572287113 /nfs/dbraw/zinc/28/71/13/572287113.db2.gz GGIQFHQREGRPSV-GRSHGNNSSA-N -1 0 533.349 6.173 40 5 KKBBRM CCn1c(S/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631143 572287134 /nfs/dbraw/zinc/28/71/34/572287134.db2.gz CIBOMBAKWNQKMF-MYYYXRDXSA-N -1 0 562.604 5.687 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C(=O)[O-])o2)c1 ZINC000408631376 572287432 /nfs/dbraw/zinc/28/74/32/572287432.db2.gz DOMDJZZDNRKDGM-MTJSOVHGSA-N -1 0 509.496 5.448 40 5 KKBBRM CCn1c(S/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631457 572287614 /nfs/dbraw/zinc/28/76/14/572287614.db2.gz DXLSVZQRAKWXLS-DICXZTSXSA-N -1 0 585.642 6.111 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631602 572287793 /nfs/dbraw/zinc/28/77/93/572287793.db2.gz FXONCRXUCUTPLY-ZMFRSBBQSA-N -1 0 592.630 5.696 40 5 KKBBRM CCc1nc(SC(=Cc2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)[O-])n[nH]1 ZINC000408631786 572287967 /nfs/dbraw/zinc/28/79/67/572287967.db2.gz LLAMTGDGLHTXDS-BWAHOGKJSA-N -1 0 537.601 6.618 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C(=O)[O-])o2)c1 ZINC000408631831 572288077 /nfs/dbraw/zinc/28/80/77/572288077.db2.gz GRBQJUULCWEVCU-MTJSOVHGSA-N -1 0 525.495 5.148 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)[O-])o1 ZINC000408631933 572288122 /nfs/dbraw/zinc/28/81/22/572288122.db2.gz HHNJONQCEUNLDA-QFEZKATASA-N -1 0 577.018 6.836 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)C(=O)[O-])o1 ZINC000408631921 572288223 /nfs/dbraw/zinc/28/82/23/572288223.db2.gz HEQKDKKOUKYPHL-JAIQZWGSSA-N -1 0 529.914 5.793 40 5 KKBBRM CCN(CC)c1ccc([N+](=O)[O-])cc1/C=C(/Sc1nnc(-c2ccc(Cl)cc2)n1CC)C(=O)[O-] ZINC000408632268 572288598 /nfs/dbraw/zinc/28/85/98/572288598.db2.gz IGMBBLUDSMFWGG-XSFVSMFZSA-N -1 0 501.996 5.591 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3cc(Cl)c([N+](=O)[O-])cc3Cl)o2)C(=O)[O-])o1 ZINC000408632531 572289048 /nfs/dbraw/zinc/28/90/48/572289048.db2.gz JLUKCIFRSDSTNQ-GXHLCREISA-N -1 0 568.778 7.091 40 5 KKBBRM CCn1c(S/C(=C/c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632887 572289416 /nfs/dbraw/zinc/28/94/16/572289416.db2.gz KWUDHRLLODTXHM-WYMPLXKRSA-N -1 0 599.090 6.913 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C/c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)C(=O)[O-])o1 ZINC000408633064 572289704 /nfs/dbraw/zinc/28/97/04/572289704.db2.gz LHEGWVBBXAGLOB-WSDLNYQXSA-N -1 0 556.021 6.984 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc(F)c([N+](=O)[O-])c3)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633848 572290705 /nfs/dbraw/zinc/29/07/05/572290705.db2.gz PYFZMRPMGOTHFE-NDENLUEZSA-N -1 0 514.922 6.144 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C(=O)[O-])n[nH]2)c1 ZINC000408633846 572290747 /nfs/dbraw/zinc/29/07/47/572290747.db2.gz PXXSQCUBCRHMMP-JAIQZWGSSA-N -1 0 573.381 5.637 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)[O-])o1 ZINC000408633994 572290831 /nfs/dbraw/zinc/29/08/31/572290831.db2.gz QUFLGJVGSFYCAU-FSGOGVSDSA-N -1 0 651.100 8.649 40 5 KKBBRM O=C([O-])/C(=C\c1cc([N+](=O)[O-])ccc1N1CCCCCC1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634060 572290958 /nfs/dbraw/zinc/29/09/58/572290958.db2.gz OIRUKCUBXVRLPC-XSFVSMFZSA-N -1 0 500.964 5.896 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634410 572291380 /nfs/dbraw/zinc/29/13/80/572291380.db2.gz QWGHTBRDEUZMKG-NDENLUEZSA-N -1 0 531.377 6.658 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)C(=O)[O-])o2)c1 ZINC000408635089 572292199 /nfs/dbraw/zinc/29/21/99/572292199.db2.gz YRIHJLBLZYFQCS-UUYOSTAYSA-N -1 0 523.523 5.757 40 5 KKBBRM Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C(=O)[O-])cc3s2)cc1C ZINC000408751254 1069736849 /nfs/dbraw/zinc/73/68/49/1069736849.db2.gz YKTKGXQDRGCDGJ-UHFFFAOYSA-N -1 0 536.591 5.503 40 5 KKBBRM Cc1ccc(C(=O)[O-])cc1N1C(=O)c2cccc3c(Nc4ccccc4Cl)c([N+](=O)[O-])cc(c32)C1=O ZINC000408994111 1070369987 /nfs/dbraw/zinc/36/99/87/1070369987.db2.gz FWLKAJQISWKKBA-UHFFFAOYSA-N -1 0 501.882 5.952 40 5 KKBBRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3)cc2)c1 ZINC000408920791 1071097930 /nfs/dbraw/zinc/09/79/30/1071097930.db2.gz NBFAOIDMMAOYPG-NLRVBDNBSA-N -1 0 559.600 5.592 40 5 KKBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408993073 1071567279 /nfs/dbraw/zinc/56/72/79/1071567279.db2.gz BWSSWLNLOZWUQF-LKWZWFHSSA-N -1 0 648.535 5.435 40 5 KKBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c(I)c3)c(=O)n2[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000408733216 1071572734 /nfs/dbraw/zinc/57/27/34/1071572734.db2.gz GJPXUSCZKQJEFO-WNOXZJQASA-N -1 0 817.783 5.535 40 5 KKBBRM Cc1ccccc1C(=O)Nc1ccc2nc(Sc3ccc([C@H]4N[C@@H](C(=O)[O-])CS4)cc3[N+](=O)[O-])sc2c1 ZINC000408988462 1071604690 /nfs/dbraw/zinc/60/46/90/1071604690.db2.gz DNHNCGYLNYRKNG-JPYJTQIMSA-N -1 0 552.659 5.705 40 5 KKBBRM Cc1cc(C)c(CSc2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C(=O)[O-])cc3s2)c(C)c1 ZINC000408750381 1071677751 /nfs/dbraw/zinc/67/77/51/1071677751.db2.gz MDQAZSUUYOYLIL-UHFFFAOYSA-N -1 0 507.593 6.373 40 5 KKBBRM Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4C(=O)[O-])cc3s2)cc1C ZINC000408750188 1071678841 /nfs/dbraw/zinc/67/88/41/1071678841.db2.gz LJFJMUPOUFPLMH-UHFFFAOYSA-N -1 0 536.591 5.503 40 5 KKBBRM O=C([O-])c1c(C(=O)Nc2ccc3nc(SCC(=O)c4ccc(Br)cc4)sc3c2)cccc1[N+](=O)[O-] ZINC000408750046 1071679925 /nfs/dbraw/zinc/67/99/25/1071679925.db2.gz KBAMTPMFTIEWCY-UHFFFAOYSA-N -1 0 572.418 5.893 40 5 KKBBRM O=C([O-])c1c(C(=O)Nc2ccc3nc(SCc4ccc(Cl)c(Cl)c4)sc3c2)cccc1[N+](=O)[O-] ZINC000408748865 1071688722 /nfs/dbraw/zinc/68/87/22/1071688722.db2.gz CJGIFYDAJHQNLE-UHFFFAOYSA-N -1 0 534.402 6.754 40 5 KKBBRM O=C([O-])c1ccc(N2C(=O)c3cccc4c(Nc5ccc(Br)cc5)c([N+](=O)[O-])cc(c34)C2=O)cc1 ZINC000408757255 1071714018 /nfs/dbraw/zinc/71/40/18/1071714018.db2.gz LMOUWBNGSWZWNO-UHFFFAOYSA-N -1 0 532.306 5.753 40 5 KKBBRM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409316276 1072233850 /nfs/dbraw/zinc/23/38/50/1072233850.db2.gz LYCAFPGKKSLDPS-UTCJRWHESA-N -1 0 508.365 5.084 40 5 KKBBRM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1 ZINC000409320478 1072301078 /nfs/dbraw/zinc/30/10/78/1072301078.db2.gz BIBIPYKOZKBXQQ-YVMONPNESA-N -1 0 522.739 5.360 40 5 KKBBRM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409318210 1072320536 /nfs/dbraw/zinc/32/05/36/1072320536.db2.gz XRSAUBFPXZZGMN-ZZXKWVIFSA-N -1 0 557.184 6.013 40 5 KKBBRM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccccc1Cl ZINC000409346838 1072411218 /nfs/dbraw/zinc/41/12/18/1072411218.db2.gz ORDOEJWVJZRKPG-FPLPWBNLSA-N -1 0 522.739 5.360 40 5 KKBBRM O=c1[nH]c(C=Cc2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)nc([O-])c1[N+](=O)[O-] ZINC000409346547 1072414457 /nfs/dbraw/zinc/41/44/57/1072414457.db2.gz LIPWZYWPQBAKIE-RJRFIUFISA-N -1 0 592.027 6.377 40 5 KKBBRM CCn1c(Sc2ccc([N+](=O)[O-])cc2C=C(Sc2nnc(C)[nH]2)C(=O)[O-])nnc1-c1cccc(Cl)c1 ZINC000409190087 1072872296 /nfs/dbraw/zinc/87/22/96/1072872296.db2.gz WCNYSMAZCSCELO-WOJGMQOQSA-N -1 0 544.018 5.322 40 5 KKBBRM O=S(=O)([N-]c1ccn(-c2ccccc2)n1)c1ccc(NCc2c3ccccc3nc3cc(Cl)ccc32)cc1 ZINC000005614318 552505431 /nfs/dbraw/zinc/50/54/31/552505431.db2.gz DRNCPIFAROXRGL-UHFFFAOYSA-N -1 0 540.048 6.640 40 5 KKBBRM CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)[C@H]13 ZINC000009033648 553201709 /nfs/dbraw/zinc/20/17/09/553201709.db2.gz BHKWBTATPFLOTL-RBSGYFCJSA-N -1 0 520.626 5.610 40 5 KKBBRM COc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000053229034 554330101 /nfs/dbraw/zinc/33/01/01/554330101.db2.gz ITKUJSXZHRIRAH-QRVIBDJDSA-N -1 0 520.519 5.117 40 5 KKBBRM CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c1cc([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c(C)c2C ZINC000101027895 554564352 /nfs/dbraw/zinc/56/43/52/554564352.db2.gz VYSWMDJTINTKLQ-UHFFFAOYSA-N -1 0 537.594 5.450 40 5 KKBBRM O=C(Nc1ccccc1[N+](=O)[O-])C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102933782 555160821 /nfs/dbraw/zinc/16/08/21/555160821.db2.gz NXGPSBMKJWIUQL-LSYYVWMOSA-N -1 0 520.497 5.180 40 5 KKBBRM Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102971347 555181765 /nfs/dbraw/zinc/18/17/65/555181765.db2.gz VIMRAHCTUDYZIT-WNJJXGMVSA-N -1 0 534.524 5.489 40 5 KKBBRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000105311136 571396645 /nfs/dbraw/zinc/39/66/45/571396645.db2.gz WJSBQROMXBUZBX-UHFFFAOYSA-N -1 0 541.177 5.212 40 5 KKBBRM O=C1S/C(=C\c2cc(Br)cc(Br)c2[O-])C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000106738954 571417079 /nfs/dbraw/zinc/41/70/79/571417079.db2.gz CIEAULXGCJMFFD-NSIKDUERSA-N -1 0 514.151 5.062 40 5 KKBBRM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000221965423 571604602 /nfs/dbraw/zinc/60/46/02/571604602.db2.gz YRGNNBWEALFYLI-WFLWKIQJSA-N -1 0 625.645 5.410 40 5 KKBBRM O=C([O-])c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000224783519 571616733 /nfs/dbraw/zinc/61/67/33/571616733.db2.gz HROXHLDEYWSGDY-URLMMPGGSA-N -1 0 593.690 6.807 40 5 KKBBRM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)o1 ZINC000224788980 571617227 /nfs/dbraw/zinc/61/72/27/571617227.db2.gz NKBCIVXMVRWZPV-LOYHVIPDSA-N -1 0 608.701 7.585 40 5 KKBBRM C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)OC)c4C)[C@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC ZINC000271779166 572133311 /nfs/dbraw/zinc/13/33/11/572133311.db2.gz YTZALCGQUPRCGW-HPJJWIKHSA-N -1 0 718.807 6.527 40 5 KKBBRM O=C([O-])c1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)c3ccccc32)o1 ZINC000408542376 572210655 /nfs/dbraw/zinc/21/06/55/572210655.db2.gz IQVSYCMBWBJLLD-JJFYIABZSA-N -1 0 503.492 5.126 40 5 KKBBRM Cc1ccc(-n2c(Sc3ccc(C=O)cc3[N+](=O)[O-])nnc2-c2cc(Br)ccc2[O-])c(C)c1 ZINC000408605241 572274260 /nfs/dbraw/zinc/27/42/60/572274260.db2.gz LEXFNZWOGVMTHA-UHFFFAOYSA-N -1 0 525.384 5.891 40 5 KKBBRM Cc1ccc(-n2c(Sc3ccc([N+](=O)[O-])cc3C=O)nnc2-c2cc(Br)ccc2[O-])c(C)c1 ZINC000408609335 572275711 /nfs/dbraw/zinc/27/57/11/572275711.db2.gz ZKFMFFUVYAQKCD-UHFFFAOYSA-N -1 0 525.384 5.891 40 5 KKBBRM CCn1c(S/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631512 572287527 /nfs/dbraw/zinc/28/75/27/572287527.db2.gz FHXUZUXVELEHDG-QFEZKATASA-N -1 0 641.500 6.450 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631487 572287578 /nfs/dbraw/zinc/28/75/78/572287578.db2.gz FDZJZWXWDGOAPP-UCQKPKSFSA-N -1 0 536.566 5.677 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631866 572288153 /nfs/dbraw/zinc/28/81/53/572288153.db2.gz GWBLWGCWMMDPFC-UCQKPKSFSA-N -1 0 552.565 5.377 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)C(=O)[O-])n[nH]1 ZINC000408632265 572288549 /nfs/dbraw/zinc/28/85/49/572288549.db2.gz PKVWNJGUXULBGT-JAIQZWGSSA-N -1 0 528.930 5.528 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408632528 572289029 /nfs/dbraw/zinc/28/90/29/572289029.db2.gz QXKKKHOIJVTMAY-FMCGGJTJSA-N -1 0 568.995 5.847 40 5 KKBBRM CCn1c(S/C(=C/c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632547 572289049 /nfs/dbraw/zinc/28/90/49/572289049.db2.gz JNVUWPRZAXAGEM-PXLXIMEGSA-N -1 0 539.038 6.896 40 5 KKBBRM CCn1c(S/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632851 572289459 /nfs/dbraw/zinc/28/94/59/572289459.db2.gz KSJDMPMHQYNMNR-MYYYXRDXSA-N -1 0 560.035 6.747 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)[O-])n[nH]1 ZINC000408633211 572289829 /nfs/dbraw/zinc/28/98/29/572289829.db2.gz XEEICQSSBHQJHP-GRSHGNNSSA-N -1 0 533.349 6.173 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C(=O)[O-])o1 ZINC000408633172 572289853 /nfs/dbraw/zinc/28/98/53/572289853.db2.gz LZSUNARFXGFAMR-UUYOSTAYSA-N -1 0 539.953 6.104 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633215 572289921 /nfs/dbraw/zinc/28/99/21/572289921.db2.gz IZZMLSDWGCEOKG-NDENLUEZSA-N -1 0 531.377 6.658 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)[O-])o1 ZINC000408633667 572290475 /nfs/dbraw/zinc/29/04/75/572290475.db2.gz OKVWJXYDZWKQRJ-UUYOSTAYSA-N -1 0 539.953 6.104 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C/c2cc([N+](=O)[O-])ccc2N2CCCCCC2)C(=O)[O-])o1 ZINC000408634012 572290941 /nfs/dbraw/zinc/29/09/41/572290941.db2.gz QYMFXTOQCPDZQZ-FYJGNVAPSA-N -1 0 530.990 5.905 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(Sc4ccc(C)cc4)c([N+](=O)[O-])c3)C(=O)[O-])n[nH]2)c1 ZINC000408634245 572291261 /nfs/dbraw/zinc/29/12/61/572291261.db2.gz SRGCASWDIIQSNY-FOKLQQMPSA-N -1 0 550.618 6.075 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)[O-])o1 ZINC000408634306 572291329 /nfs/dbraw/zinc/29/13/29/572291329.db2.gz UCRPGNLDFHSOBT-JAIQZWGSSA-N -1 0 513.915 6.093 40 5 KKBBRM O=C([O-])/C(=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634960 572292079 /nfs/dbraw/zinc/29/20/79/572292079.db2.gz VVAFWMYLIIOUSV-QRVIBDJDSA-N -1 0 532.965 6.519 40 5 KKBBRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000409180272 1070597427 /nfs/dbraw/zinc/59/74/27/1070597427.db2.gz VSHMMGLRVCCYIO-UHFFFAOYSA-N -1 0 689.168 5.517 40 5 KKBBRM O=C([O-])[C@@H]1CS[C@@H](c2ccc(Sc3nc4ccc(NC(=O)c5ccccc5)cc4s3)c([N+](=O)[O-])c2)N1 ZINC000409333011 1070837882 /nfs/dbraw/zinc/83/78/82/1070837882.db2.gz AJUVJAPIDHFOKF-JTSKRJEESA-N -1 0 538.632 5.396 40 5 KKBBRM O=C([O-])c1cccc(COc2ccc(/C=C3/SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)cc2Br)c1 ZINC000408917222 1070992995 /nfs/dbraw/zinc/99/29/95/1070992995.db2.gz PIHCUTZXRNTUQC-WSDLNYQXSA-N -1 0 569.389 5.871 40 5 KKBBRM Cc1c2cc(Cl)ccc2n(CCCc2ccccc2)c1C(=O)[N-]S(=O)(=O)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1 ZINC000585272621 1071028423 /nfs/dbraw/zinc/02/84/23/1071028423.db2.gz OJVAEHVOVVCAGI-UHFFFAOYSA-N -1 0 640.162 5.007 40 5 KKBBRM O=c1/c(=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000408756100 1071639389 /nfs/dbraw/zinc/63/93/89/1071639389.db2.gz HKLXAPWCGNNTHL-DKOMQPSQSA-N -1 0 639.325 5.458 40 5 KKBBRM O=C([O-])c1c(C(=O)Nc2ccc3nc(SCc4ccc(Br)cc4Br)sc3c2)cccc1[N+](=O)[O-] ZINC000408750648 1071674879 /nfs/dbraw/zinc/67/48/79/1071674879.db2.gz PWOUBFGTMKEUNV-UHFFFAOYSA-N -1 0 623.304 6.972 40 5 KKBBRM Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C(=O)[O-])cc3s2)c1 ZINC000408750527 1071676044 /nfs/dbraw/zinc/67/60/44/1071676044.db2.gz OKOCNXXKJOUWNR-UHFFFAOYSA-N -1 0 522.564 5.194 40 5 KKBBRM CC(C)c1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)[O-])cc2s1 ZINC000408749445 1071684397 /nfs/dbraw/zinc/68/43/97/1071684397.db2.gz GWXHFOKMLIYTML-UHFFFAOYSA-N -1 0 550.618 6.009 40 5 KKBBRM Cc1cc(Br)ccc1-c1c2cccc3c2c(cc1[N+](=O)[O-])C(=O)N(c1ccc(C(=O)[O-])cc1)C3=O ZINC000408757896 1071708796 /nfs/dbraw/zinc/70/87/96/1071708796.db2.gz RXFBHPLIMOZWPA-UHFFFAOYSA-N -1 0 531.318 5.985 40 5 KKBBRM O=C([O-])c1ccc(-c2ccc(/C=c3/sc4n(c3=O)[C@@H](c3cccc([N+](=O)[O-])c3)C3=C(N=4)c4ccccc4CC3)o2)cc1 ZINC000408775374 1071754599 /nfs/dbraw/zinc/75/45/99/1071754599.db2.gz SMAGXHHTIKVZMA-HRIDGTDGSA-N -1 0 575.602 5.185 40 5 KKBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)[nH]1 ZINC000409324413 1072266160 /nfs/dbraw/zinc/26/61/60/1072266160.db2.gz UCDXGWZYAOCJIA-RJRFIUFISA-N -1 0 543.208 5.448 40 5 KKBBRM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1cccc2ccccc21 ZINC000409318571 1072318687 /nfs/dbraw/zinc/31/86/87/1072318687.db2.gz YRNGIWQALUGXOB-KHPPLWFESA-N -1 0 538.354 5.860 40 5 KKBBRM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409329085 1072388065 /nfs/dbraw/zinc/38/80/65/1072388065.db2.gz CMFCTWVIURWPHX-XQRVVYSFSA-N -1 0 557.184 6.013 40 5 KKBBRM O=C([O-])COc1ccc([C@@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc1 ZINC000409112705 1072388371 /nfs/dbraw/zinc/38/83/71/1072388371.db2.gz GEGXDRQWTLVEJK-LJAQVGFWSA-N -1 0 523.545 5.420 40 5 KKBBRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3OC)S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c(OC)c1 ZINC000409173713 1072725929 /nfs/dbraw/zinc/72/59/29/1072725929.db2.gz QPBJNMSFYSVAFS-UHFFFAOYSA-N -1 0 705.167 5.217 40 5 KKBBRM Cc1coc2c1c1nc(-c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)[nH]c1c1c2ccc2c(C)cccc21 ZINC001547206417 1073190957 /nfs/dbraw/zinc/19/09/57/1073190957.db2.gz YJVODCVBDHJXHG-UHFFFAOYSA-N -1 0 506.945 8.511 40 5 KKBBRM CC=c1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1n2)c(C)c6CC)[nH]c45)c(CCC(=O)[O-])c3C ZINC001560408826 1073195334 /nfs/dbraw/zinc/19/53/34/1073195334.db2.gz PZDNPELRSMRBJQ-UHFFFAOYSA-N -1 0 532.644 7.065 40 5 KKBBRM CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c1cc([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)cc2C ZINC000016779781 553581898 /nfs/dbraw/zinc/58/18/98/553581898.db2.gz RWMCIMQXNFLKEK-UHFFFAOYSA-N -1 0 523.567 5.142 40 5 KKBBRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000100007552 554178856 /nfs/dbraw/zinc/17/88/56/554178856.db2.gz UHZHTPBXQSIXSE-UHFFFAOYSA-N -1 0 569.187 5.205 40 5 KKBBRM Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cccc1[N+](=O)[O-] ZINC000100309275 554298489 /nfs/dbraw/zinc/29/84/89/554298489.db2.gz FSNWLVILPLUPIP-UHFFFAOYSA-N -1 0 527.356 5.306 40 5 KKBBRM COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc1[N+](=O)[O-] ZINC000100311178 554300571 /nfs/dbraw/zinc/30/05/71/554300571.db2.gz RKTGQMAMCYXQHH-UHFFFAOYSA-N -1 0 543.355 5.007 40 5 KKBBRM CC(=O)O[C@H](COCCCCCCCCCCCCCCCC(=O)[O-])CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000100508748 554408366 /nfs/dbraw/zinc/40/83/66/554408366.db2.gz PKDXOBRCEXMRQQ-RUZDIDTESA-O -1 0 554.682 5.321 40 5 in-vitro KKBBRM COC(=O)c1cc(NC(=O)c2cc(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3c2[O-])cc(C(=O)OC)c1 ZINC000100988473 554549219 /nfs/dbraw/zinc/54/92/19/554549219.db2.gz VYYVYZZBWNDOKQ-UHFFFAOYSA-N -1 0 532.530 5.430 40 5 KKBBRM CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)cc2Cl ZINC000101027897 554564421 /nfs/dbraw/zinc/56/44/21/554564421.db2.gz DDPUDNFMCOZXEW-UHFFFAOYSA-N -1 0 527.986 5.786 40 5 KKBBRM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1cccc2ccccc21 ZINC000102577365 554971819 /nfs/dbraw/zinc/97/18/19/554971819.db2.gz WRGGASCFKVJOFP-KTKRTIGZSA-N -1 0 524.327 5.057 40 5 KKBBRM CC(C)C1=C[C@]23CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)[C@H]13 ZINC000105368954 571404497 /nfs/dbraw/zinc/40/44/97/571404497.db2.gz BHKWBTATPFLOTL-UFKBGXFVSA-N -1 0 520.626 5.610 40 5 KKBBRM O=C([O-])c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000224783672 571616715 /nfs/dbraw/zinc/61/67/15/571616715.db2.gz LVWNRFIJVSJIIR-WDYNHAJCSA-N -1 0 593.690 6.807 40 5 KKBBRM O=C([O-])c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)c1 ZINC000224787043 571617098 /nfs/dbraw/zinc/61/70/98/571617098.db2.gz NDGRNTHCDZVMSJ-FQLXRVMXSA-N -1 0 594.674 7.276 40 5 KKBBRM O=C([O-])c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)cc1 ZINC000224787274 571617105 /nfs/dbraw/zinc/61/71/05/571617105.db2.gz YJIWQYUNGIDRGE-WDYNHAJCSA-N -1 0 594.674 7.276 40 5 KKBBRM O=C([O-])c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)c1 ZINC000224787086 571617111 /nfs/dbraw/zinc/61/71/11/571617111.db2.gz NDGRNTHCDZVMSJ-WDYNHAJCSA-N -1 0 594.674 7.276 40 5 KKBBRM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)o1 ZINC000224789066 571617297 /nfs/dbraw/zinc/61/72/97/571617297.db2.gz NKBCIVXMVRWZPV-XZWHSSHBSA-N -1 0 608.701 7.585 40 5 KKBBRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408608441 572275474 /nfs/dbraw/zinc/27/54/74/572275474.db2.gz LOSFQZSNIMSCBU-UHFFFAOYSA-N -1 0 501.333 5.645 40 5 KKBBRM Cc1nnc(S/C(=C\c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)[O-])o1 ZINC000408630489 572286124 /nfs/dbraw/zinc/28/61/24/572286124.db2.gz AIDTZJXMDUTDJX-UQQQWYQISA-N -1 0 524.558 6.629 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408630728 572286496 /nfs/dbraw/zinc/28/64/96/572286496.db2.gz APOCQHLFSQEPMB-UCQKPKSFSA-N -1 0 536.566 5.677 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)[O-])n[nH]1 ZINC000408631399 572287405 /nfs/dbraw/zinc/28/74/05/572287405.db2.gz ILDBAWPUKROYPI-GRSHGNNSSA-N -1 0 577.800 6.282 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)C(=O)[O-])n[nH]1 ZINC000408631800 572288008 /nfs/dbraw/zinc/28/80/08/572288008.db2.gz LQAUVPKYGODXIR-CIAFOILYSA-N -1 0 541.010 6.411 40 5 KKBBRM O=C([O-])C(=Cc1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632000 572288286 /nfs/dbraw/zinc/28/82/86/572288286.db2.gz CJTLVYFBPBAENF-BRPDVVIDSA-N -1 0 620.090 8.376 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3cc(Cl)c([N+](=O)[O-])cc3Cl)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632794 572289334 /nfs/dbraw/zinc/28/93/34/572289334.db2.gz KNSVDHXCMHIQCO-UKWGHVSLSA-N -1 0 565.822 7.311 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)C(=O)[O-])o2)c1 ZINC000408632882 572289400 /nfs/dbraw/zinc/28/94/00/572289400.db2.gz KWFAFUKJPAVXNF-MXAYSNPKSA-N -1 0 558.572 5.883 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccc(F)c([N+](=O)[O-])c3)o2)C(=O)[O-])n[nH]1 ZINC000408632902 572289428 /nfs/dbraw/zinc/28/94/28/572289428.db2.gz UWASHNWZHPSDHE-GRSHGNNSSA-N -1 0 516.894 5.659 40 5 KKBBRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408632962 572289571 /nfs/dbraw/zinc/28/95/71/572289571.db2.gz ICELLQLBTMNBCA-UUYOSTAYSA-N -1 0 539.953 6.104 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4C)o3)C(=O)[O-])o2)c1 ZINC000408633335 572289939 /nfs/dbraw/zinc/28/99/39/572289939.db2.gz MNVSSWXZEYLHLC-MTJSOVHGSA-N -1 0 509.496 5.448 40 5 KKBBRM CCCc1nc(SC(=Cc2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)[O-])n[nH]1 ZINC000408633306 572289950 /nfs/dbraw/zinc/28/99/50/572289950.db2.gz XQWXMGRNRDTZAY-WQRHYEAKSA-N -1 0 519.377 5.225 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)[O-])n[nH]1 ZINC000408633342 572290047 /nfs/dbraw/zinc/29/00/47/572290047.db2.gz XUHTWRKXXSSNIK-JJFYIABZSA-N -1 0 617.865 6.601 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)C(=O)[O-])o2)c1 ZINC000408633451 572290182 /nfs/dbraw/zinc/29/01/82/572290182.db2.gz NCGQWRADYFQCHP-KSEXSDGBSA-N -1 0 535.534 5.459 40 5 KKBBRM O=C([O-])/C(=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408633917 572290886 /nfs/dbraw/zinc/29/08/86/572290886.db2.gz NJEQNMIKUXLTFC-MTJSOVHGSA-N -1 0 588.823 6.858 40 5 KKBBRM O=C([O-])C(=Cc1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634798 572291830 /nfs/dbraw/zinc/29/18/30/572291830.db2.gz UTYCWYBUEMJYMX-DEDYPNTBSA-N -1 0 510.984 6.402 40 5 KKBBRM Cc1ccc(S(=O)(=O)C(CC(=O)c2cccc([N+](=O)[O-])c2)=C([O-])c2ccc(Cl)cc2Cl)cc1 ZINC000408676561 572318711 /nfs/dbraw/zinc/31/87/11/572318711.db2.gz ARTPDNOXINZYGJ-QFIPXVFZSA-N -1 0 506.363 5.508 40 5 KKBBRM O=C1OC(c2sc3cc([N+](=O)[O-])ccc3c2Cl)=N/C1=C/c1cc(Br)cc(Br)c1[O-] ZINC000408841479 1070044426 /nfs/dbraw/zinc/04/44/26/1070044426.db2.gz HGPJDYGKSVCNBO-UUILKARUSA-N -1 0 558.591 6.038 40 5 KKBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)[nH]1 ZINC000409306343 1070802446 /nfs/dbraw/zinc/80/24/46/1070802446.db2.gz ZNRXFWFLFRTENI-KTAJNNJTSA-N -1 0 513.131 5.615 40 5 KKBBRM O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCC1CCCCC1 ZINC000585265268 1070998738 /nfs/dbraw/zinc/99/87/38/1070998738.db2.gz DMBRXYPLQLKNQP-UHFFFAOYSA-N -1 0 591.734 5.476 40 5 KKBBRM Cc1c2cc(Cl)ccc2n(CCc2ccc(Cl)cc2)c1C(=O)[N-]S(=O)(=O)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1 ZINC000585271664 1071023928 /nfs/dbraw/zinc/02/39/28/1071023928.db2.gz IGXWDNPEBKDKOM-UHFFFAOYSA-N -1 0 660.580 5.270 40 5 KKBBRM Cc1c2cc(Cl)ccc2n(CCOc2ccccc2Cl)c1C(=O)[N-]S(=O)(=O)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1 ZINC000585274028 1071030609 /nfs/dbraw/zinc/03/06/09/1071030609.db2.gz YQHBSUSHNSUQLL-UHFFFAOYSA-N -1 0 676.579 5.107 40 5 KKBBRM Cc1ccc(C(=O)Nc2ccc3nc(Sc4ccc([C@H]5N[C@H](C(=O)[O-])CS5)cc4[N+](=O)[O-])sc3c2)cc1 ZINC000408994277 1071558921 /nfs/dbraw/zinc/55/89/21/1071558921.db2.gz YXKPWVJOKUDKTN-MBSDFSHPSA-N -1 0 552.659 5.705 40 5 KKBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000408730870 1071584609 /nfs/dbraw/zinc/58/46/09/1071584609.db2.gz UZQQYRKAIWZRIF-GSOQPGDSSA-N -1 0 689.338 5.197 40 5 KKBBRM Cc1ccc(C)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4C(=O)[O-])cc3s2)c1 ZINC000408750439 1071675513 /nfs/dbraw/zinc/67/55/13/1071675513.db2.gz MZVUYWLHLNTEEY-UHFFFAOYSA-N -1 0 536.591 5.503 40 5 KKBBRM Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4C(=O)[O-])cc3s2)cc1 ZINC000408750379 1071677833 /nfs/dbraw/zinc/67/78/33/1071677833.db2.gz MDBYCZGPILTMRW-UHFFFAOYSA-N -1 0 522.564 5.194 40 5 KKBBRM O=C([O-])c1c(C(=O)Nc2ccc3nc(SCC(=O)c4ccc(C5CCCCC5)cc4)sc3c2)cccc1[N+](=O)[O-] ZINC000408748919 1071688794 /nfs/dbraw/zinc/68/87/94/1071688794.db2.gz CRQVBUFCYLDZNX-UHFFFAOYSA-N -1 0 575.668 7.178 40 5 KKBBRM O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(-c4ccccc4)cc3)sc2c1 ZINC000408748467 1071693109 /nfs/dbraw/zinc/69/31/09/1071693109.db2.gz APEOKJMCHMUACC-UHFFFAOYSA-N -1 0 569.620 6.797 40 5 KKBBRM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1cccc2ccccc21 ZINC000409314321 1072144493 /nfs/dbraw/zinc/14/44/93/1072144493.db2.gz FRJPVNMTSRECDC-KHPPLWFESA-N -1 0 585.354 5.702 40 5 KKBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])[nH]1 ZINC000409324813 1072262036 /nfs/dbraw/zinc/26/20/36/1072262036.db2.gz VTGQJZJYYLPIDO-RJRFIUFISA-N -1 0 543.208 5.448 40 5 KKBBRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)c3ccccc3)cc2)c(OC)c1 ZINC000409171781 1072737041 /nfs/dbraw/zinc/73/70/41/1072737041.db2.gz AJVIXDXVMQBHMG-NLRVBDNBSA-N -1 0 559.600 5.592 40 5 KKBBRM CCOC(=O)c1c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3c2oc1-c1ccccc1 ZINC000008765723 553138371 /nfs/dbraw/zinc/13/83/71/553138371.db2.gz AVIQCQPKPUAMMT-UHFFFAOYSA-N -1 0 516.531 6.139 40 5 KKBBRM O=C([O-])[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NSc1ccccc1[N+](=O)[O-] ZINC000013430873 553459491 /nfs/dbraw/zinc/45/94/91/553459491.db2.gz VPLWFOIAHKHZSQ-DEOSSOPVSA-N -1 0 516.644 6.370 40 5 KKBBRM CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c(C)c2C ZINC000016779788 553581874 /nfs/dbraw/zinc/58/18/74/553581874.db2.gz HEEFQDKSSTZKKA-UHFFFAOYSA-N -1 0 521.595 5.750 40 5 KKBBRM C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)OC)c4C)[C@]1(C)C3=CC=C(C(=O)OC)[C@@H]1C(=O)OC ZINC000087520317 553693457 /nfs/dbraw/zinc/69/34/57/553693457.db2.gz ZCQHFRFEJXRZDF-UMBAWLCISA-N -1 0 718.807 6.527 40 5 in-vitro KKBBRM O=C(Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000100309779 554298934 /nfs/dbraw/zinc/29/89/34/554298934.db2.gz QNZSDRDAUZOLJG-UHFFFAOYSA-N -1 0 520.295 6.383 40 5 KKBBRM O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NC(=S)Nc1cc(Br)c([O-])c(Br)c1 ZINC000100309970 554299661 /nfs/dbraw/zinc/29/96/61/554299661.db2.gz UVSVWECYUMQJAM-DUXPYHPUSA-N -1 0 535.601 5.005 40 5 KKBBRM O=C([O-])c1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(-c5ccc([N+](=O)[O-])cc5)s4)N(c4ccccc4)O[C@@H]3C2=O)cc1 ZINC000102712929 555017307 /nfs/dbraw/zinc/01/73/07/555017307.db2.gz ZPYUWLTTYHWHBP-DSITVLBTSA-N -1 0 541.541 5.073 40 5 KKBBRM O=C(Nc1ccccc1[N+](=O)[O-])C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102933785 555161075 /nfs/dbraw/zinc/16/10/75/555161075.db2.gz NXGPSBMKJWIUQL-LEAFIULHSA-N -1 0 520.497 5.180 40 5 KKBBRM CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])sc2=N1 ZINC000104676801 571385189 /nfs/dbraw/zinc/38/51/89/571385189.db2.gz KRNNGZFUIDJGTM-RWTNITNYSA-N -1 0 614.518 5.078 40 5 KKBBRM O=C([O-])c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)cc1 ZINC000224787364 571617101 /nfs/dbraw/zinc/61/71/01/571617101.db2.gz YJIWQYUNGIDRGE-VMPREFPWSA-N -1 0 594.674 7.276 40 5 KKBBRM O=C([O-])c1ccc(Cl)c(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)c1 ZINC000224789502 571617283 /nfs/dbraw/zinc/61/72/83/571617283.db2.gz HOHSOCFBDDWAGN-VMPREFPWSA-N -1 0 629.119 7.930 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C(=O)[O-])n[nH]1 ZINC000408631170 572287100 /nfs/dbraw/zinc/28/71/00/572287100.db2.gz FQZNZNMFVQUZQF-UUYOSTAYSA-N -1 0 538.969 5.839 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C(=O)[O-])n[nH]2)c1 ZINC000408631472 572287552 /nfs/dbraw/zinc/28/75/52/572287552.db2.gz DZVUSEKZIOUHNI-JAIQZWGSSA-N -1 0 528.930 5.528 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccc(F)c([N+](=O)[O-])c3)o2)C(=O)[O-])o1 ZINC000408631559 572287745 /nfs/dbraw/zinc/28/77/45/572287745.db2.gz FPEJPVKQHBXFAQ-GRSHGNNSSA-N -1 0 517.878 5.924 40 5 KKBBRM CCn1c(S/C(=C\c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631623 572287790 /nfs/dbraw/zinc/28/77/90/572287790.db2.gz GATJJEVKYFSUPJ-WGARJPEWSA-N -1 0 592.630 5.696 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4ccc(F)c([N+](=O)[O-])c4)o3)C(=O)[O-])n[nH]2)c1 ZINC000408632230 572288558 /nfs/dbraw/zinc/28/85/58/572288558.db2.gz IBXOFRUZTLMTQC-JAIQZWGSSA-N -1 0 512.475 5.014 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632327 572288714 /nfs/dbraw/zinc/28/87/14/572288714.db2.gz DKHKWADCGMKMCP-BKUYFWCQSA-N -1 0 526.958 6.013 40 5 KKBBRM O=C([O-])/C(=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1)Sc1nc2ccccc2o1 ZINC000408632364 572288744 /nfs/dbraw/zinc/28/87/44/572288744.db2.gz DYQDVSIUCYBFMP-MTJSOVHGSA-N -1 0 527.352 6.295 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(OC)c(OCc4ccccc4)cc3[N+](=O)[O-])C(=O)[O-])o2)c1 ZINC000408632473 572288803 /nfs/dbraw/zinc/28/88/03/572288803.db2.gz JBYYPHQBGABHMU-MSXFZWOLSA-N -1 0 565.560 5.467 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)C(=O)[O-])n[nH]1 ZINC000408632570 572289044 /nfs/dbraw/zinc/28/90/44/572289044.db2.gz RLMFFGPXKYUZSI-NHDPSOOVSA-N -1 0 526.958 6.137 40 5 KKBBRM CCn1c(S/C(=C\c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633178 572289801 /nfs/dbraw/zinc/28/98/01/572289801.db2.gz MBFFZWYXTWZCTF-MXAYSNPKSA-N -1 0 562.604 5.687 40 5 KKBBRM COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])o1 ZINC000408633307 572289965 /nfs/dbraw/zinc/28/99/65/572289965.db2.gz MLOBHRJWAVLWRA-JAIQZWGSSA-N -1 0 529.914 5.793 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)ccc3OCc3ccc([N+](=O)[O-])cc3)C(=O)[O-])o2)c1 ZINC000408633390 572290039 /nfs/dbraw/zinc/29/00/39/572290039.db2.gz MTUSHRZRDICPLE-FMCGGJTJSA-N -1 0 614.430 6.221 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)C(=O)[O-])n[nH]2)c1 ZINC000408633654 572290426 /nfs/dbraw/zinc/29/04/26/572290426.db2.gz OJXWMFKPXHMRHT-UUYOSTAYSA-N -1 0 522.539 5.492 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C/c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C(=O)[O-])o1 ZINC000408633984 572290839 /nfs/dbraw/zinc/29/08/39/572290839.db2.gz QQJHLKSJZCYDGY-SRZZPIQSSA-N -1 0 576.439 7.329 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C/c2cc([N+](=O)[O-])ccc2Sc2ccccc2)C(=O)[O-])o1 ZINC000408634147 572291066 /nfs/dbraw/zinc/29/10/66/572291066.db2.gz RMRLPVANGOPMMO-CIAFOILYSA-N -1 0 541.994 6.676 40 5 KKBBRM O=C([O-])C(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634392 572291377 /nfs/dbraw/zinc/29/13/77/572291377.db2.gz QPIYTWVCBYAGOI-ZDLGFXPLSA-N -1 0 503.323 6.165 40 5 KKBBRM O=C([O-])C(=Cc1cc([N+](=O)[O-])ccc1Sc1ccccc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634796 572291812 /nfs/dbraw/zinc/29/18/12/572291812.db2.gz USXOTNPWLBBRDB-DEDYPNTBSA-N -1 0 510.984 6.402 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634724 572291853 /nfs/dbraw/zinc/29/18/53/572291853.db2.gz WXBNQQJNAGDDGJ-HMAPJEAMSA-N -1 0 522.539 5.368 40 5 KKBBRM O=C([O-])/C(=C\c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408635205 572292331 /nfs/dbraw/zinc/29/23/31/572292331.db2.gz YBXOUFLDIBSYEG-DEDYPNTBSA-N -1 0 511.968 6.667 40 5 KKBBRM Cc1ccc(C(=O)Nc2ccc3nc(Sc4ccc([C@H]5N[C@@H](C(=O)[O-])CS5)cc4[N+](=O)[O-])sc3c2)cc1 ZINC000408994276 1070370427 /nfs/dbraw/zinc/37/04/27/1070370427.db2.gz YXKPWVJOKUDKTN-JPYJTQIMSA-N -1 0 552.659 5.705 40 5 KKBBRM Cc1ccccc1CCc1nc(N2CCC[C@@H]2c2ccc(Cl)cc2)ncc1C(=O)[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000585266715 1071001954 /nfs/dbraw/zinc/00/19/54/1071001954.db2.gz MLHRJPTYENKCNR-MUUNZHRXSA-N -1 0 606.104 5.592 40 5 KKBBRM CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3[O-])sc2=N[C@@H]1c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000408732040 1071579590 /nfs/dbraw/zinc/57/95/90/1071579590.db2.gz OLBVMCCYPWLBIZ-WIEBJJNQSA-N -1 0 670.527 5.415 40 5 KKBBRM COc1ccc(OC)c(CSc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4C(=O)[O-])cc3s2)c1 ZINC000408749334 1071686173 /nfs/dbraw/zinc/68/61/73/1071686173.db2.gz FXMLMLUNJYGDRH-UHFFFAOYSA-N -1 0 525.564 5.465 40 5 KKBBRM O=C([O-])c1cccc(N2C(=O)c3cccc4c(Nc5ccc(Br)cc5)c([N+](=O)[O-])cc(c34)C2=O)c1 ZINC000408758358 1071706089 /nfs/dbraw/zinc/70/60/89/1071706089.db2.gz YUSNEJVBVPSKMM-UHFFFAOYSA-N -1 0 532.306 5.753 40 5 KKBBRM Cc1cc(Br)ccc1-c1c2cccc3c2c(cc1[N+](=O)[O-])C(=O)N(c1cccc(C(=O)[O-])c1)C3=O ZINC000408758045 1071707741 /nfs/dbraw/zinc/70/77/41/1071707741.db2.gz USHAZFMQUORSLD-UHFFFAOYSA-N -1 0 531.318 5.985 40 5 KKBBRM Cc1cc(-c2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(c2cc(C(=O)[O-])ccc2C)C4=O)ccc1Br ZINC000408757460 1071712040 /nfs/dbraw/zinc/71/20/40/1071712040.db2.gz NPNFBRSITSILGL-UHFFFAOYSA-N -1 0 545.345 6.293 40 5 KKBBRM O=C([O-])c1ccc(-c2ccc(/C=c3/sc4n(c3=O)[C@H](c3cccc([N+](=O)[O-])c3)C3=C(N=4)c4ccccc4CC3)o2)cc1 ZINC000408775380 1071754554 /nfs/dbraw/zinc/75/45/54/1071754554.db2.gz SMAGXHHTIKVZMA-NULZLWRNSA-N -1 0 575.602 5.185 40 5 KKBBRM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccc(Br)cc1 ZINC000409323930 1072269522 /nfs/dbraw/zinc/26/95/22/1072269522.db2.gz QEAGTMBSTGRXQV-DAXSKMNVSA-N -1 0 553.163 5.079 40 5 KKBBRM O=C([O-])[C@@H]1CS[C@H](c2ccc(Sc3nc4ccc(NC(=O)c5ccccc5)cc4s3)c([N+](=O)[O-])c2)N1 ZINC000409333010 1072356728 /nfs/dbraw/zinc/35/67/28/1072356728.db2.gz AJUVJAPIDHFOKF-HTAPYJJXSA-N -1 0 538.632 5.396 40 5 KKBBRM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(I)c1OCc1ccccc1Cl ZINC000409331800 1072366066 /nfs/dbraw/zinc/36/60/66/1072366066.db2.gz NYFOYPBSMMCOMV-FPLPWBNLSA-N -1 0 569.739 5.202 40 5 KKBBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409381697 1072710702 /nfs/dbraw/zinc/71/07/02/1072710702.db2.gz VNXAEZFQKJRXIT-RTWAWAEBSA-N -1 0 628.434 5.415 40 5 KKBBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409381695 1072710816 /nfs/dbraw/zinc/71/08/16/1072710816.db2.gz VNXAEZFQKJRXIT-NHCUHLMSSA-N -1 0 628.434 5.415 40 5 KKBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409379677 1072721304 /nfs/dbraw/zinc/72/13/04/1072721304.db2.gz ZMLWVUSUOGMFAF-LEWJYISDSA-N -1 0 644.433 5.115 40 5 KKBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409379681 1072721436 /nfs/dbraw/zinc/72/14/36/1072721436.db2.gz ZMLWVUSUOGMFAF-SFTDATJTSA-N -1 0 644.433 5.115 40 5 KKBBRM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c(Br)c(Br)c1OCc1ccccc1 ZINC000409391436 1072727968 /nfs/dbraw/zinc/72/79/68/1072727968.db2.gz YSUZIBJFVZLOTD-CMDGGOBGSA-N -1 0 567.190 5.469 40 5 KKBBRM Cc1ccc(COc2c(Br)cc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])cc2Br)cc1 ZINC000409388036 1072739886 /nfs/dbraw/zinc/73/98/86/1072739886.db2.gz JZIZEUNDYLYHTP-VOTSOKGWSA-N -1 0 537.164 5.379 40 5 KKBBRM COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000409177299 1072823785 /nfs/dbraw/zinc/82/37/85/1072823785.db2.gz CVNAHLQENCIQSF-UHFFFAOYSA-N -1 0 673.169 5.817 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634541 195480850 /nfs/dbraw/zinc/48/08/50/195480850.db2.gz VYCIHKNXXPIREP-HMAPJEAMSA-N -1 0 522.539 5.368 40 5 KKBBRM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005328878 552497328 /nfs/dbraw/zinc/49/73/28/552497328.db2.gz UQMHJLPPQQQBSM-UHFFFAOYSA-N -1 0 601.827 5.595 40 5 KKBBRM CCCCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1)c1ccccc21 ZINC000008833771 553160356 /nfs/dbraw/zinc/16/03/56/553160356.db2.gz UJDVFBRFUUGKKX-UHFFFAOYSA-N -1 0 512.540 5.569 40 5 KKBBRM CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C)c([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000016779636 553581930 /nfs/dbraw/zinc/58/19/30/553581930.db2.gz FWKWLEBTRCEQMX-UHFFFAOYSA-N -1 0 507.568 5.441 40 5 KKBBRM O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100310147 554300045 /nfs/dbraw/zinc/30/00/45/554300045.db2.gz MKTCAQDMYYHOAF-KRXBUXKQSA-N -1 0 514.719 6.176 40 5 KKBBRM O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102920657 555145822 /nfs/dbraw/zinc/14/58/22/555145822.db2.gz YXKBCIIQJQYDFH-LEAFIULHSA-N -1 0 520.497 5.180 40 5 KKBBRM Cc1nc([N-]c2ccccc2[N+](=O)[O-])sc1C(=O)C=C(O)C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000104301534 571378693 /nfs/dbraw/zinc/37/86/93/571378693.db2.gz VOYBMMCJYFNXIS-UHFFFAOYSA-N -1 0 508.600 6.131 40 5 KKBBRM O=C1S/C(=C\c2cc(Br)c([O-])c(Br)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000106740500 571417110 /nfs/dbraw/zinc/41/71/10/571417110.db2.gz SUBOJGJTODFUHE-AUWJEWJLSA-N -1 0 514.151 5.062 40 5 KKBBRM O=C1c2c(c(F)c(F)c(F)c2F)C(=O)N1c1ccc(S(=O)(=O)c2ccc([N-]c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000150386846 571469464 /nfs/dbraw/zinc/46/94/64/571469464.db2.gz NMWPULJTAKJAKD-UHFFFAOYSA-N -1 0 661.458 5.345 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408630531 572286326 /nfs/dbraw/zinc/28/63/26/572286326.db2.gz BDOLSNXXTUIBTB-QFEZKATASA-N -1 0 576.034 6.571 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3cc(Cl)c([N+](=O)[O-])cc3Cl)o2)C(=O)[O-])n[nH]1 ZINC000408631167 572287165 /nfs/dbraw/zinc/28/71/65/572287165.db2.gz FPDOGLWXFFUQHW-GXHLCREISA-N -1 0 567.794 6.827 40 5 KKBBRM CCn1c(S/C(=C\c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632383 572288770 /nfs/dbraw/zinc/28/87/70/572288770.db2.gz FJEUIWGMALAZNQ-HAHDFKILSA-N -1 0 536.997 6.323 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccc(F)c([N+](=O)[O-])c4)o3)C(=O)[O-])o2)c1 ZINC000408633191 572289833 /nfs/dbraw/zinc/28/98/33/572289833.db2.gz MDTPZWHRODNYLO-JAIQZWGSSA-N -1 0 513.459 5.279 40 5 KKBBRM O=C([O-])/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408633220 572289936 /nfs/dbraw/zinc/28/99/36/572289936.db2.gz JAYZCEVBEAKVPP-ZDLGFXPLSA-N -1 0 548.758 6.539 40 5 KKBBRM CCCc1nc(SC(=Cc2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)[O-])n[nH]1 ZINC000408633493 572290235 /nfs/dbraw/zinc/29/02/35/572290235.db2.gz ZCPCBXCOBDBMHC-XHPQRKPJSA-N -1 0 551.628 7.008 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)C(=O)[O-])o1 ZINC000408633499 572290271 /nfs/dbraw/zinc/29/02/71/572290271.db2.gz NKEUOXAEZFPMEI-JAIQZWGSSA-N -1 0 513.915 6.093 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633662 572290439 /nfs/dbraw/zinc/29/04/39/572290439.db2.gz OKPREBOYJCABIP-XKZIYDEJSA-N -1 0 556.984 6.022 40 5 KKBBRM O=C([O-])/C(=C\c1cc([N+](=O)[O-])ccc1Sc1ccccc1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408633744 572290577 /nfs/dbraw/zinc/29/05/77/572290577.db2.gz LYCVOSNSIRJSLX-DEDYPNTBSA-N -1 0 511.968 6.667 40 5 KKBBRM CCn1c(S/C(=C/c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633952 572290862 /nfs/dbraw/zinc/29/08/62/572290862.db2.gz QHIFGPHNTPUGIM-HZHRSRAPSA-N -1 0 553.065 7.204 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634135 572291094 /nfs/dbraw/zinc/29/10/94/572291094.db2.gz RKAKYZTZSWBSFJ-XKZIYDEJSA-N -1 0 556.984 6.022 40 5 KKBBRM CCn1c(S/C(=C/c2cc([N+](=O)[O-])ccc2N2CCCCC2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634939 572292076 /nfs/dbraw/zinc/29/20/76/572292076.db2.gz YDYAYDZUKYCAJW-HZHRSRAPSA-N -1 0 539.614 5.099 40 5 KKBBRM O=C([O-])[C@H]1CS[C@@H](c2ccc(Sc3nc4ccc(NC(=O)c5ccccc5)cc4s3)c([N+](=O)[O-])c2)N1 ZINC000409333013 1070837375 /nfs/dbraw/zinc/83/73/75/1070837375.db2.gz AJUVJAPIDHFOKF-VGSWGCGISA-N -1 0 538.632 5.396 40 5 KKBBRM O=C([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCC1CCCCC1 ZINC000585265657 1070996407 /nfs/dbraw/zinc/99/64/07/1070996407.db2.gz NTRSIRBFXVNFFG-UHFFFAOYSA-N -1 0 591.734 5.476 40 5 KKBBRM O=C([O-])[C@@H]1CS[C@H](c2ccc(Sc3nc4ccc(NC(=O)c5ccccc5Cl)cc4s3)c([N+](=O)[O-])c2)N1 ZINC000408987065 1071484541 /nfs/dbraw/zinc/48/45/41/1071484541.db2.gz ACMRGSRNTXWXKP-HTAPYJJXSA-N -1 0 573.077 6.050 40 5 KKBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000408733962 1071568984 /nfs/dbraw/zinc/56/89/84/1071568984.db2.gz TVKWIBQZJXKZHC-YVLHRROSSA-N -1 0 723.783 5.851 40 5 KKBBRM O=C([O-])[C@@H]1CS[C@H](c2ccc(Sc3nc4ccc(NC(=O)c5ccc(Cl)cc5)cc4s3)c([N+](=O)[O-])c2)N1 ZINC000408992461 1071573315 /nfs/dbraw/zinc/57/33/15/1071573315.db2.gz SAVHFTUBLZVTSD-HTAPYJJXSA-N -1 0 573.077 6.050 40 5 KKBBRM Cc1ccccc1C(=O)Nc1ccc2nc(Sc3ccc([C@@H]4N[C@H](C(=O)[O-])CS4)cc3[N+](=O)[O-])sc2c1 ZINC000408988460 1071604593 /nfs/dbraw/zinc/60/45/93/1071604593.db2.gz DNHNCGYLNYRKNG-FDDCHVKYSA-N -1 0 552.659 5.705 40 5 KKBBRM Cc1cc(Br)c(Nc2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(c2cccc(C(=O)[O-])c2)C4=O)cc1C ZINC000409002607 1071640187 /nfs/dbraw/zinc/64/01/87/1071640187.db2.gz VPKMMLJEBRMWCO-UHFFFAOYSA-N -1 0 560.360 6.370 40 5 KKBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000409000442 1071650015 /nfs/dbraw/zinc/65/00/15/1071650015.db2.gz YVMMPXUCCYRSOV-KLKBWYFJSA-N -1 0 648.535 5.435 40 5 KKBBRM Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4C(=O)[O-])cc3s2)c1 ZINC000408751072 1071672100 /nfs/dbraw/zinc/67/21/00/1071672100.db2.gz WBWRKTVDIDBJEM-UHFFFAOYSA-N -1 0 522.564 5.194 40 5 KKBBRM O=C([O-])c1c(C(=O)Nc2ccc3nc(SCC(=O)c4ccc(Cl)cc4)sc3c2)cccc1[N+](=O)[O-] ZINC000408750954 1071673190 /nfs/dbraw/zinc/67/31/90/1071673190.db2.gz ULPIOZDDDOPPFY-UHFFFAOYSA-N -1 0 527.967 5.783 40 5 KKBBRM Cc1cccc(C)c1NC(=O)CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3C(=O)[O-])cc2s1 ZINC000408750515 1071676049 /nfs/dbraw/zinc/67/60/49/1071676049.db2.gz OGIOSPXRLIPORZ-UHFFFAOYSA-N -1 0 536.591 5.503 40 5 KKBBRM Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C(=O)[O-])cc3s2)cc1Cl ZINC000408750365 1071677200 /nfs/dbraw/zinc/67/72/00/1071677200.db2.gz LVDCEVPZVHAPPH-UHFFFAOYSA-N -1 0 557.009 5.848 40 5 KKBBRM Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4C(=O)[O-])cc3s2)cc1Cl ZINC000408749652 1071683818 /nfs/dbraw/zinc/68/38/18/1071683818.db2.gz IFOURXAMPIHFFF-UHFFFAOYSA-N -1 0 557.009 5.848 40 5 KKBBRM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c(Br)c(Br)c1OCc1ccccc1 ZINC000409387403 1072743207 /nfs/dbraw/zinc/74/32/07/1072743207.db2.gz IOBQLYBHTZFPSM-BQYQJAHWSA-N -1 0 553.163 5.079 40 5 KKBBRM O=C([O-])c1ccccc1NC(=O)c1cccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)c1 ZINC000003186864 552301343 /nfs/dbraw/zinc/30/13/43/552301343.db2.gz WPRYDEHBBCGTLV-UHFFFAOYSA-N -1 0 523.457 5.138 40 5 KKBBRM CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)[C@@H]13 ZINC000008837621 553164025 /nfs/dbraw/zinc/16/40/25/553164025.db2.gz BHKWBTATPFLOTL-ACSMPARLSA-N -1 0 520.626 5.610 40 5 KKBBRM CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2[N+](=O)[O-])C(=O)[C@H]13 ZINC000009234882 553225190 /nfs/dbraw/zinc/22/51/90/553225190.db2.gz YGUPHSYJUKWQMM-MQGQEXDRSA-N -1 0 520.626 5.610 40 5 KKBBRM CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2[N+](=O)[O-])C(=O)[C@H]13 ZINC000013540445 553469757 /nfs/dbraw/zinc/46/97/57/553469757.db2.gz YGUPHSYJUKWQMM-PVYCEXIFSA-N -1 0 520.626 5.610 40 5 KKBBRM CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2cc(C)c([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000016779611 553581892 /nfs/dbraw/zinc/58/18/92/553581892.db2.gz HYIGLTYGKAKKRD-UHFFFAOYSA-N -1 0 523.567 5.142 40 5 KKBBRM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000102577369 554971769 /nfs/dbraw/zinc/97/17/69/554971769.db2.gz HHTFFABPOIYIKV-DJWKRKHSSA-N -1 0 543.157 5.211 40 5 KKBBRM O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102920656 555145878 /nfs/dbraw/zinc/14/58/78/555145878.db2.gz YXKBCIIQJQYDFH-LSYYVWMOSA-N -1 0 520.497 5.180 40 5 KKBBRM O=C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102980503 555187683 /nfs/dbraw/zinc/18/76/83/555187683.db2.gz JVKNCBVJIVEUBW-ZEQKJWHPSA-N -1 0 562.456 5.685 40 5 KKBBRM Cc1ccc(C(=O)[O-])cc1NC(=O)c1cccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)c1 ZINC000105602572 571407822 /nfs/dbraw/zinc/40/78/22/571407822.db2.gz MVZMVYFWBRNQED-UHFFFAOYSA-N -1 0 537.484 5.447 40 5 KKBBRM Cc1ccc(C(=O)[O-])c([N+](=O)[O-])c1Sc1c(C)c(OCc2ccccc2)c([N+](=O)[O-])c(C(=O)OCc2ccccc2)c1[N+](=O)[O-] ZINC000150458409 571505421 /nfs/dbraw/zinc/50/54/21/571505421.db2.gz GHUPVIULSDMKLZ-UHFFFAOYSA-N -1 0 633.591 6.813 40 5 KKBBRM O=c1/c(=C\c2cc(I)c([O-])c([N+](=O)[O-])c2)sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000163230620 571533624 /nfs/dbraw/zinc/53/36/24/571533624.db2.gz ZMXXTABMMIVJHK-JGTYQCAFSA-N -1 0 686.325 5.300 40 5 KKBBRM O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)o1 ZINC000224786845 571617097 /nfs/dbraw/zinc/61/70/97/571617097.db2.gz FUSVXAYKHCALRF-FQLXRVMXSA-N -1 0 594.674 7.276 40 5 KKBBRM Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3[O-])nnc2-c2cc(Br)ccc2O)c(C)c1 ZINC000408544267 572215370 /nfs/dbraw/zinc/21/53/70/572215370.db2.gz CWGNZOLIVSYMSX-UHFFFAOYSA-N -1 0 570.425 5.364 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)[O-])o1 ZINC000408630677 572286457 /nfs/dbraw/zinc/28/64/57/572286457.db2.gz AARVCJCJUCWJQJ-MSXFZWOLSA-N -1 0 562.991 6.528 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)C(=O)[O-])n[nH]1 ZINC000408631325 572287417 /nfs/dbraw/zinc/28/74/17/572287417.db2.gz HNWJWRVPMXTNMD-WSDLNYQXSA-N -1 0 555.037 6.719 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C/c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)C(=O)[O-])o1 ZINC000408631460 572287593 /nfs/dbraw/zinc/28/75/93/572287593.db2.gz DYIJCHXIOPDQFJ-CIAFOILYSA-N -1 0 541.994 6.676 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)[O-])o1 ZINC000408631579 572287720 /nfs/dbraw/zinc/28/77/20/572287720.db2.gz FSTFQUWHNSAZCQ-UUYOSTAYSA-N -1 0 539.953 6.104 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc([N+](=O)[O-])ccc3Sc3ccc(C)cc3)C(=O)[O-])n[nH]2)c1 ZINC000408631638 572287732 /nfs/dbraw/zinc/28/77/32/572287732.db2.gz GBKCEVQNCCWWAF-YDZHTSKRSA-N -1 0 550.618 6.075 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)[O-])n[nH]1 ZINC000408631795 572287984 /nfs/dbraw/zinc/28/79/84/572287984.db2.gz LOGNRFILNVHKIU-UUYOSTAYSA-N -1 0 538.969 5.839 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc([N+](=O)[O-])ccc3Sc3ccccc3)C(=O)[O-])n[nH]2)c1 ZINC000408631917 572288135 /nfs/dbraw/zinc/28/81/35/572288135.db2.gz HEFNNRKYSJCXCM-LPYMAVHISA-N -1 0 536.591 5.766 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)C(=O)[O-])o1 ZINC000408632201 572288451 /nfs/dbraw/zinc/28/84/51/572288451.db2.gz HXTCAHAQODJXNT-NHDPSOOVSA-N -1 0 527.942 6.401 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)C(=O)[O-])n[nH]1 ZINC000408632774 572289262 /nfs/dbraw/zinc/28/92/62/572289262.db2.gz SIPDDVXKDKAMFB-JAIQZWGSSA-N -1 0 512.931 5.828 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633242 572289966 /nfs/dbraw/zinc/28/99/66/572289966.db2.gz JHVQTCGVAPIDPA-BKUYFWCQSA-N -1 0 510.959 6.313 40 5 KKBBRM CCn1c(S/C(=C/c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633575 572290278 /nfs/dbraw/zinc/29/02/78/572290278.db2.gz NYNGCJNVMIYRGJ-DHRITJCHSA-N -1 0 578.672 6.568 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3cc(Cl)c([N+](=O)[O-])cc3Cl)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633796 572290638 /nfs/dbraw/zinc/29/06/38/572290638.db2.gz PNISMORPMALBSO-YVNNLAQVSA-N -1 0 591.429 6.675 40 5 KKBBRM O=C([O-])C(=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634100 572290926 /nfs/dbraw/zinc/29/09/26/572290926.db2.gz PAKUNTCCUPUKSM-ZDLGFXPLSA-N -1 0 503.323 6.165 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(Sc4ccc(Cl)cc4)c([N+](=O)[O-])c3)C(=O)[O-])n[nH]2)c1 ZINC000408634034 572290955 /nfs/dbraw/zinc/29/09/55/572290955.db2.gz RFHFBOHMKICXCF-LSHDLFTRSA-N -1 0 571.036 6.420 40 5 KKBBRM CCn1c(S/C(=C/c2cc([N+](=O)[O-])ccc2Sc2ccc(C)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634182 572291102 /nfs/dbraw/zinc/29/11/02/572291102.db2.gz RUIAXZBTAXULKK-HZHRSRAPSA-N -1 0 553.065 7.204 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C(=O)[O-])o2)c1 ZINC000408634217 572291211 /nfs/dbraw/zinc/29/12/11/572291211.db2.gz SFZOJTBGHKQROD-JAIQZWGSSA-N -1 0 574.365 5.902 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C/c3cc([N+](=O)[O-])ccc3N3CCCCCC3)C(=O)[O-])o2)c1 ZINC000408634280 572291240 /nfs/dbraw/zinc/29/12/40/572291240.db2.gz TVAUNIJSFLRMSC-HYARGMPZSA-N -1 0 526.571 5.260 40 5 KKBBRM O=C([O-])C(=Cc1ccc(-c2cc(Cl)c([N+](=O)[O-])cc2Cl)o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634402 572291339 /nfs/dbraw/zinc/29/13/39/572291339.db2.gz QTDWXUOKNFJBJN-WSVATBPTSA-N -1 0 537.768 6.818 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccccc3OCc3ccc([N+](=O)[O-])cc3)C(=O)[O-])n[nH]2)c1 ZINC000408634326 572291387 /nfs/dbraw/zinc/29/13/87/572291387.db2.gz ULRFWHFQIWTASM-QRVIBDJDSA-N -1 0 534.550 5.194 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634554 572291618 /nfs/dbraw/zinc/29/16/18/572291618.db2.gz RLHIPJFLNCXEOD-BKUYFWCQSA-N -1 0 526.958 6.013 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408635116 572292189 /nfs/dbraw/zinc/29/21/89/572292189.db2.gz YYAMWYPEPIAWHY-XKZIYDEJSA-N -1 0 556.984 6.022 40 5 KKBBRM CCn1c(S/C(=C/c2cc([N+](=O)[O-])ccc2Sc2ccccc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408635066 572292213 /nfs/dbraw/zinc/29/22/13/572292213.db2.gz YLFICIPJNCHEMS-PXLXIMEGSA-N -1 0 539.038 6.896 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C/c2cc([N+](=O)[O-])ccc2N2CCCCC2)C(=O)[O-])o1 ZINC000408635229 572292281 /nfs/dbraw/zinc/29/22/81/572292281.db2.gz ZKHNDVFIECMZEU-UDWIEESQSA-N -1 0 516.963 5.515 40 5 KKBBRM Cc1c(Cl)cccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3C(=O)[O-])cc2s1 ZINC000408748662 1069736765 /nfs/dbraw/zinc/73/67/65/1069736765.db2.gz BPOAXQNARYVOSN-UHFFFAOYSA-N -1 0 557.009 5.848 40 5 KKBBRM O=c1[nH]c(C=Cc2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)nc([O-])c1[N+](=O)[O-] ZINC000409346636 1070863394 /nfs/dbraw/zinc/86/33/94/1070863394.db2.gz NUZQTCVCYQJUGJ-UTCJRWHESA-N -1 0 541.127 5.210 40 5 KKBBRM O=C([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1Cc1cccc(Cl)c1 ZINC000585265864 1070995557 /nfs/dbraw/zinc/99/55/57/1070995557.db2.gz WNBJETGSWDSZSQ-UHFFFAOYSA-N -1 0 606.104 5.207 40 5 KKBBRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000408924498 1071081932 /nfs/dbraw/zinc/08/19/32/1071081932.db2.gz JIKPDFMWIGQQOL-LGUFXXKBSA-N -1 0 543.601 5.892 40 5 KKBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000408733938 1071569133 /nfs/dbraw/zinc/56/91/33/1071569133.db2.gz SKQRIVQCMSPGDK-UPWSPCOFSA-N -1 0 660.060 5.578 40 5 KKBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000409001918 1071643400 /nfs/dbraw/zinc/64/34/00/1071643400.db2.gz XYCBNGBDUXBEQY-WDONWYDGSA-N -1 0 652.548 5.034 40 5 KKBBRM Cc1ccc(C(=O)CSc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4C(=O)[O-])cc3s2)cc1 ZINC000408751071 1071672158 /nfs/dbraw/zinc/67/21/58/1071672158.db2.gz WBOIRFXSCCNXAH-UHFFFAOYSA-N -1 0 507.549 5.438 40 5 KKBBRM O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1 ZINC000408749324 1071686134 /nfs/dbraw/zinc/68/61/34/1071686134.db2.gz FSJCGPNMMPNGGB-UHFFFAOYSA-N -1 0 544.408 6.210 40 5 KKBBRM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1ccccc1Cl ZINC000409311860 1072167893 /nfs/dbraw/zinc/16/78/93/1072167893.db2.gz CAINNXGFJKHZJG-FPLPWBNLSA-N -1 0 569.739 5.202 40 5 KKBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)c(OCc3ccccc3F)c(Br)c2)[nH]1 ZINC000409321064 1072295719 /nfs/dbraw/zinc/29/57/19/1072295719.db2.gz DKVWETIEHBUGQQ-WAYWQWQTSA-N -1 0 541.127 5.210 40 5 KKBBRM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(I)c1OCc1cccc2ccccc21 ZINC000409333386 1072353315 /nfs/dbraw/zinc/35/33/15/1072353315.db2.gz SEPIKDOETKWKTN-KHPPLWFESA-N -1 0 585.354 5.702 40 5 KKBBRM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000409341226 1072460984 /nfs/dbraw/zinc/46/09/84/1072460984.db2.gz AIPXEWDLXICERK-YVMONPNESA-N -1 0 522.739 5.360 40 5 KKBBRM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(I)c1OCc1ccc(Cl)cc1 ZINC000409351164 1072538991 /nfs/dbraw/zinc/53/89/91/1072538991.db2.gz ZWORTXXEMSISID-YVMONPNESA-N -1 0 569.739 5.202 40 5 KKBBRM O=c1[nH]c(C=Cc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)nc([O-])c1[N+](=O)[O-] ZINC000409350494 1072542094 /nfs/dbraw/zinc/54/20/94/1072542094.db2.gz RTHXBWPGLXJSHV-KXFIGUGUSA-N -1 0 543.208 5.448 40 5 KKBBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409381694 1072710769 /nfs/dbraw/zinc/71/07/69/1072710769.db2.gz VNXAEZFQKJRXIT-LEWJYISDSA-N -1 0 628.434 5.415 40 5 KKBBRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000409380982 1072714117 /nfs/dbraw/zinc/71/41/17/1072714117.db2.gz CMZVVUDOHCYTNE-WOJBJXKFSA-N -1 0 614.407 5.107 40 5 KKBBRM O=C([O-])c1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O ZINC000003142990 552295417 /nfs/dbraw/zinc/29/54/17/552295417.db2.gz UPZSEVJRSLDRGK-UHFFFAOYSA-N -1 0 539.525 5.497 40 5 KKBBRM O=C([O-])[C@@H](CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000071788141 553638055 /nfs/dbraw/zinc/63/80/55/553638055.db2.gz OENCMORJQAUAAJ-XMMPIXPASA-N -1 0 534.525 5.077 40 5 KKBBRM Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc1[N+](=O)[O-] ZINC000100310338 554300242 /nfs/dbraw/zinc/30/02/42/554300242.db2.gz OCOOAQNEIFJIOC-UHFFFAOYSA-N -1 0 527.356 5.306 40 5 KKBBRM O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100310928 554300601 /nfs/dbraw/zinc/30/06/01/554300601.db2.gz LZNAFGOAIUSZBZ-KRXBUXKQSA-N -1 0 573.812 6.051 40 5 KKBBRM O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102920658 555145900 /nfs/dbraw/zinc/14/59/00/555145900.db2.gz YXKBCIIQJQYDFH-LBNVMWSVSA-N -1 0 520.497 5.180 40 5 KKBBRM O=C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000102980497 555187686 /nfs/dbraw/zinc/18/76/86/555187686.db2.gz JVKNCBVJIVEUBW-BVAGGSTKSA-N -1 0 562.456 5.685 40 5 KKBBRM CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])sc2=N1 ZINC000104676778 571385198 /nfs/dbraw/zinc/38/51/98/571385198.db2.gz FTSFCWGYBRSBDK-MFUBYVTQSA-N -1 0 614.518 5.078 40 5 KKBBRM Cc1cc([N+](=O)[O-])ccc1Nc1nc(Nc2ccc([N+](=O)[O-])cc2C)[n-]c(=NN2C(=O)C(=Cc3ccccc3)N=C2c2ccccc2)n1 ZINC000150347791 571460883 /nfs/dbraw/zinc/46/08/83/571460883.db2.gz KHGIRFAMLGMNNJ-TURZUDJPSA-N -1 0 642.636 6.449 40 5 KKBBRM O=C([O-])c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)c1 ZINC000224789367 571617280 /nfs/dbraw/zinc/61/72/80/571617280.db2.gz HOHSOCFBDDWAGN-FQLXRVMXSA-N -1 0 629.119 7.930 40 5 KKBBRM COc1cc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1Oc1cc(C(F)(F)F)ccc1[N+](=O)[O-] ZINC000408566676 572253853 /nfs/dbraw/zinc/25/38/53/572253853.db2.gz OIHVKOOZZXORIJ-UHFFFAOYSA-N -1 0 589.523 5.502 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C(=O)[O-])o2)c1 ZINC000408631339 572287445 /nfs/dbraw/zinc/28/74/45/572287445.db2.gz DJMRZRHKUGILPB-KSEXSDGBSA-N -1 0 535.534 5.459 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)C(=O)[O-])n[nH]1 ZINC000408631803 572287999 /nfs/dbraw/zinc/28/79/99/572287999.db2.gz GLWCMOBJUBAGKH-JAIQZWGSSA-N -1 0 512.931 5.828 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C(=O)[O-])n[nH]2)c1 ZINC000408631900 572288209 /nfs/dbraw/zinc/28/82/09/572288209.db2.gz HCKLWLHCOLNALX-MTJSOVHGSA-N -1 0 508.512 5.183 40 5 KKBBRM O=C([O-])/C(=C\c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408632632 572289186 /nfs/dbraw/zinc/28/91/86/572289186.db2.gz GAULZNBTCNDSJY-UDWIEESQSA-N -1 0 546.413 7.321 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C(=O)[O-])n[nH]1 ZINC000408632736 572289296 /nfs/dbraw/zinc/28/92/96/572289296.db2.gz SAUICRPZHHDYIQ-KSEXSDGBSA-N -1 0 568.995 5.847 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(Sc4ccccc4)c([N+](=O)[O-])c3)C(=O)[O-])n[nH]2)c1 ZINC000408633610 572290318 /nfs/dbraw/zinc/29/03/18/572290318.db2.gz ODSFALLTUZMGAY-SSDVNMTOSA-N -1 0 536.591 5.766 40 5 KKBBRM O=C([O-])/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408633588 572290324 /nfs/dbraw/zinc/29/03/24/572290324.db2.gz KQZDNZPLYAIIDQ-ZDLGFXPLSA-N -1 0 504.307 6.429 40 5 KKBBRM O=C([O-])/C(=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408633677 572290526 /nfs/dbraw/zinc/29/05/26/572290526.db2.gz LMLAYPVXFTZCJH-ZDLGFXPLSA-N -1 0 504.307 6.429 40 5 KKBBRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408633821 572290734 /nfs/dbraw/zinc/29/07/34/572290734.db2.gz PSOFLTJUYMBKAB-CFRMEGHHSA-N -1 0 584.006 6.502 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634157 572291065 /nfs/dbraw/zinc/29/10/65/572291065.db2.gz PTQXZNHYUYCCIQ-BKUYFWCQSA-N -1 0 510.959 6.313 40 5 KKBBRM CCOc1cc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408634186 572291070 /nfs/dbraw/zinc/29/10/70/572291070.db2.gz RUQIBOOGSCZPRW-ROTLSHHCSA-N -1 0 578.603 5.593 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)C(=O)[O-])n[nH]2)c1 ZINC000408634484 572291501 /nfs/dbraw/zinc/29/15/01/572291501.db2.gz VDXFPKLVIPAOSV-MTJSOVHGSA-N -1 0 508.512 5.183 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)C(=O)[O-])n[nH]2)c1 ZINC000408634663 572291709 /nfs/dbraw/zinc/29/17/09/572291709.db2.gz WFXVOSKITXCWOB-JAIQZWGSSA-N -1 0 528.930 5.528 40 5 KKBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000408993072 1070367814 /nfs/dbraw/zinc/36/78/14/1070367814.db2.gz BWSSWLNLOZWUQF-KLKBWYFJSA-N -1 0 648.535 5.435 40 5 KKBBRM Cc1c(C)c(Nc2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(c2ccc(C(=O)[O-])cc2)C4=O)ccc1Br ZINC000409001319 1070377255 /nfs/dbraw/zinc/37/72/55/1070377255.db2.gz PCCKQARKNVGEEU-UHFFFAOYSA-N -1 0 560.360 6.370 40 5 KKBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c(Br)c3)c(=O)n2[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 ZINC000409336779 1070857829 /nfs/dbraw/zinc/85/78/29/1070857829.db2.gz VUXQQMKJOVDZFM-ZYDFGXJWSA-N -1 0 703.365 5.506 40 5 KKBBRM O=C([O-])c1ccc(COc2ccc(/C=C3/SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)cc2Br)cc1 ZINC000408917626 1071144554 /nfs/dbraw/zinc/14/45/54/1071144554.db2.gz YPCZWKCZNNJMAL-WSDLNYQXSA-N -1 0 569.389 5.871 40 5 KKBBRM CCOc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408917637 1071145240 /nfs/dbraw/zinc/14/52/40/1071145240.db2.gz YXAGYBYPVBQSSE-YDZHTSKRSA-N -1 0 660.442 6.112 40 5 KKBBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000408702355 1071448751 /nfs/dbraw/zinc/44/87/51/1071448751.db2.gz DQFVRZGFCWBGJR-UHFFFAOYSA-N -1 0 549.936 5.177 40 5 KKBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000408993836 1071562866 /nfs/dbraw/zinc/56/28/66/1071562866.db2.gz XDKNSZWTBNXYBS-GLSAMTQTSA-N -1 0 652.548 5.034 40 5 KKBBRM CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3[O-])sc2=N[C@@H]1c1cc(OCC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000408729174 1071594006 /nfs/dbraw/zinc/59/40/06/1071594006.db2.gz ABHZBVMTEVIMQC-UWRMONIRSA-N -1 0 684.554 5.806 40 5 KKBBRM O=c1/c(=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000408756104 1071639362 /nfs/dbraw/zinc/63/93/62/1071639362.db2.gz HKLXAPWCGNNTHL-IZBTWGKQSA-N -1 0 639.325 5.458 40 5 KKBBRM O=C([O-])c1c(C(=O)Nc2ccc3nc(SCc4ccc(Br)cc4)sc3c2)cccc1[N+](=O)[O-] ZINC000408751278 1071670595 /nfs/dbraw/zinc/67/05/95/1071670595.db2.gz YUIBRHVDVGMKMS-UHFFFAOYSA-N -1 0 544.408 6.210 40 5 KKBBRM Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4C(=O)[O-])cc3s2)c1 ZINC000408751102 1071672082 /nfs/dbraw/zinc/67/20/82/1071672082.db2.gz WLHNBTZCDVBGPT-UHFFFAOYSA-N -1 0 536.591 5.503 40 5 KKBBRM O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1 ZINC000408750592 1071674512 /nfs/dbraw/zinc/67/45/12/1071674512.db2.gz PDVHCKGJFZHSLZ-UHFFFAOYSA-N -1 0 534.402 6.754 40 5 KKBBRM Cc1cc(Br)ccc1-c1c2cccc3c2c(cc1[N+](=O)[O-])C(=O)N(c1cc(C(=O)[O-])ccc1C)C3=O ZINC000408757754 1071710172 /nfs/dbraw/zinc/71/01/72/1071710172.db2.gz QOCDLKLWXXCKJC-UHFFFAOYSA-N -1 0 545.345 6.293 40 5 KKBBRM Cc1ccc(C(=O)[O-])cc1N1C(=O)c2cccc3c(Nc4ccc(Br)cc4)c([N+](=O)[O-])cc(c32)C1=O ZINC000408758166 1071706551 /nfs/dbraw/zinc/70/65/51/1071706551.db2.gz WIFJQZIGFTXJHR-UHFFFAOYSA-N -1 0 546.333 6.061 40 5 KKBBRM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409309543 1072192513 /nfs/dbraw/zinc/19/25/13/1072192513.db2.gz IVGRBOSXOKOZFQ-XQRVVYSFSA-N -1 0 557.184 6.013 40 5 KKBBRM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409334709 1072343524 /nfs/dbraw/zinc/34/35/24/1072343524.db2.gz MQHWXQHGAQLYCX-DJWKRKHSSA-N -1 0 543.157 5.623 40 5 KKBBRM O=C([O-])[C@H]1CS[C@H](c2ccc(Sc3nc4ccc(NC(=O)c5ccccc5)cc4s3)c([N+](=O)[O-])c2)N1 ZINC000409333012 1072356913 /nfs/dbraw/zinc/35/69/13/1072356913.db2.gz AJUVJAPIDHFOKF-VGOFRKELSA-N -1 0 538.632 5.396 40 5 KKBBRM O=c1[nH]c(C=Cc2cc(Br)c(OCc3ccccc3F)c(Br)c2)nc([O-])c1[N+](=O)[O-] ZINC000409332336 1072362980 /nfs/dbraw/zinc/36/29/80/1072362980.db2.gz QTHKIMHEOBQYCK-WAYWQWQTSA-N -1 0 541.127 5.210 40 5 KKBBRM O=c1[nH]c(C=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)nc([O-])c1[N+](=O)[O-] ZINC000409339624 1072474639 /nfs/dbraw/zinc/47/46/39/1072474639.db2.gz XFXCJEXAZLZGRS-KXFIGUGUSA-N -1 0 513.131 5.615 40 5 KKBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)c(OCc3ccccc3)c(Br)c2)[nH]1 ZINC000409387965 1072741314 /nfs/dbraw/zinc/74/13/14/1072741314.db2.gz JTVUVUOKKZPJRY-VOTSOKGWSA-N -1 0 523.137 5.070 40 5 KKBBRM CCn1c(S/C(=C/c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408635081 195483384 /nfs/dbraw/zinc/48/33/84/195483384.db2.gz YPEWCROTRBQLSY-HYARGMPZSA-N -1 0 573.483 7.549 40 5 KKBBRM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2c(Br)cc(Br)cc2Br)c(C(F)(F)F)c1 ZINC000077287176 553658711 /nfs/dbraw/zinc/65/87/11/553658711.db2.gz INVHIPJJDSPNJY-UHFFFAOYSA-N -1 0 563.906 6.553 40 5 in-vitro KKBBRM O=C(Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1cc([N+](=O)[O-])ccc1Br ZINC000100311040 554300650 /nfs/dbraw/zinc/30/06/50/554300650.db2.gz NBZYTRWMUBBTAH-UHFFFAOYSA-N -1 0 533.132 5.886 40 5 KKBBRM O=c1/c(=C\c2cc(Cl)cc(Cl)c2[O-])sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000100958344 554541348 /nfs/dbraw/zinc/54/13/48/554541348.db2.gz AGIHPYQYFIRIDB-SEXPAEGTSA-N -1 0 550.423 5.239 40 5 KKBBRM COC(=O)c1cc(NC(=O)c2cc(Sc3ccccc3[N+](=O)[O-])c3ccccc3c2[O-])cc(C(=O)OC)c1 ZINC000100988476 554549201 /nfs/dbraw/zinc/54/92/01/554549201.db2.gz BWQFDDFXQOUUDJ-UHFFFAOYSA-N -1 0 532.530 5.430 40 5 KKBBRM CC(=O)Nc1cccc(N2C(=O)c3cccc4c(Nc5ccc(Cl)c(C(=O)[O-])c5)c([N+](=O)[O-])cc(c43)C2=O)c1 ZINC000101666820 554822611 /nfs/dbraw/zinc/82/26/11/554822611.db2.gz BKHVQKIFXINORI-UHFFFAOYSA-N -1 0 544.907 5.602 40 5 KKBBRM CCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)cc2Br ZINC000101696829 554831261 /nfs/dbraw/zinc/83/12/61/554831261.db2.gz XSDQFUJLSZLRRW-UHFFFAOYSA-N -1 0 517.741 5.043 40 5 KKBBRM Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102971352 555181720 /nfs/dbraw/zinc/18/17/20/555181720.db2.gz VIMRAHCTUDYZIT-LITSAYRRSA-N -1 0 534.524 5.489 40 5 KKBBRM C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)OC)c4C)[C@]1(C)C3=CC=C(C(=O)OC)[C@@H]1C(=O)OC ZINC000198396840 571568073 /nfs/dbraw/zinc/56/80/73/571568073.db2.gz YTZALCGQUPRCGW-UMBAWLCISA-N -1 0 718.807 6.527 40 5 KKBBRM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(c2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000221965543 571604506 /nfs/dbraw/zinc/60/45/06/571604506.db2.gz YRGNNBWEALFYLI-AAYZJPSRSA-N -1 0 625.645 5.410 40 5 KKBBRM COc1cc(CNc2cccc(C(=O)[O-])c2)cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000408614052 572277640 /nfs/dbraw/zinc/27/76/40/572277640.db2.gz XSPCSOKXVUDTGZ-UHFFFAOYSA-N -1 0 541.276 6.487 40 5 KKBBRM CCc1nnc(S/C(=C\c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)[O-])o1 ZINC000408630478 572286125 /nfs/dbraw/zinc/28/61/25/572286125.db2.gz AAXSMCGKRPANEA-BWAHOGKJSA-N -1 0 538.585 6.883 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc([N+](=O)[O-])ccc2N2CCCCCC2)C(=O)[O-])n[nH]1 ZINC000408630707 572286383 /nfs/dbraw/zinc/28/63/83/572286383.db2.gz CDSFOCBNBOOOKO-FYJGNVAPSA-N -1 0 530.006 5.640 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631518 572287585 /nfs/dbraw/zinc/28/75/85/572287585.db2.gz FIDXQAPMSIQJIH-XKZIYDEJSA-N -1 0 601.435 6.131 40 5 KKBBRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408631680 572287824 /nfs/dbraw/zinc/28/78/24/572287824.db2.gz AISPIJKRANZWCY-UUYOSTAYSA-N -1 0 538.969 5.839 40 5 KKBBRM O=C([O-])C(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408631651 572287925 /nfs/dbraw/zinc/28/79/25/572287925.db2.gz AGDHDGAZVYAEIB-ZDLGFXPLSA-N -1 0 547.774 6.274 40 5 KKBBRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408632653 572289177 /nfs/dbraw/zinc/28/91/77/572289177.db2.gz GKWUKDUUKFIEKW-XKZIYDEJSA-N -1 0 539.953 6.104 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)C(=O)[O-])n[nH]2)c1 ZINC000408633393 572290116 /nfs/dbraw/zinc/29/01/16/572290116.db2.gz MTVQBYKPKAXGGQ-MTJSOVHGSA-N -1 0 508.512 5.183 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633631 572290410 /nfs/dbraw/zinc/29/04/10/572290410.db2.gz LAKNKKXIWSALKH-XKZIYDEJSA-N -1 0 524.986 6.621 40 5 KKBBRM O=C([O-])C(=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408633706 572290463 /nfs/dbraw/zinc/29/04/63/572290463.db2.gz LPMSLQHNTZPVKA-BKUYFWCQSA-N -1 0 508.943 5.830 40 5 KKBBRM CCn1c(S/C(=C\c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633887 572290704 /nfs/dbraw/zinc/29/07/04/572290704.db2.gz MTNLCJDZDBMAJV-OYKKKHCWSA-N -1 0 567.023 6.332 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)C(=O)[O-])o2)c1 ZINC000408634452 572291486 /nfs/dbraw/zinc/29/14/86/572291486.db2.gz UUWWGJICOYTTGA-MTJSOVHGSA-N -1 0 525.495 5.148 40 5 KKBBRM O=C([O-])/C(=C\c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634438 572291534 /nfs/dbraw/zinc/29/15/34/572291534.db2.gz RFQYQGGFYMYWTQ-UDWIEESQSA-N -1 0 546.413 7.321 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408634546 572291596 /nfs/dbraw/zinc/29/15/96/572291596.db2.gz VZVBTCSTZUAJOI-MYKKPKGFSA-N -1 0 564.576 5.203 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634537 572291628 /nfs/dbraw/zinc/29/16/28/572291628.db2.gz VXRLIYMMVBFTFQ-UCQKPKSFSA-N -1 0 552.565 5.377 40 5 KKBBRM O=C([O-])C(=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634613 572291683 /nfs/dbraw/zinc/29/16/83/572291683.db2.gz SLESGZDYRNKYEQ-BKUYFWCQSA-N -1 0 508.943 5.830 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634686 572291675 /nfs/dbraw/zinc/29/16/75/572291675.db2.gz WMDMFXQMYOWBMR-HMAPJEAMSA-N -1 0 522.539 5.368 40 5 KKBBRM O=C([O-])/C(=C/c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1)Sc1nc2ccccc2[nH]1 ZINC000408634765 572291850 /nfs/dbraw/zinc/29/18/50/572291850.db2.gz UEHQXNHATSPNCV-BRPDVVIDSA-N -1 0 558.619 7.814 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408635028 572292058 /nfs/dbraw/zinc/29/20/58/572292058.db2.gz WVNXSQBANDFUKZ-NDENLUEZSA-N -1 0 575.828 6.767 40 5 KKBBRM Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C(=O)[O-])cc3s2)c1 ZINC000408750845 1069737155 /nfs/dbraw/zinc/73/71/55/1069737155.db2.gz SITMLHSDEUCRKG-UHFFFAOYSA-N -1 0 536.591 5.503 40 5 KKBBRM CCCCP(=O)(CCCC)COc1c2cccc1sc1cccc(sc3cccc(sc4cccc(s2)c4[O-])c3O)c1O ZINC000409421855 1069813757 /nfs/dbraw/zinc/81/37/57/1069813757.db2.gz CLGNUQZGBXNJIW-UHFFFAOYSA-N -1 0 670.880 11.773 40 5 KKBBRM CCOc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408916874 1070206042 /nfs/dbraw/zinc/20/60/42/1070206042.db2.gz HUHBKDIXZPQCPY-ZVHZXABRSA-N -1 0 534.546 5.507 40 5 KKBBRM O=C([O-])[C@H]1CS[C@H](c2ccc(Sc3nc4ccc(NC(=O)c5ccccc5Cl)cc4s3)c([N+](=O)[O-])c2)N1 ZINC000408987067 1070349447 /nfs/dbraw/zinc/34/94/47/1070349447.db2.gz ACMRGSRNTXWXKP-VGOFRKELSA-N -1 0 573.077 6.050 40 5 KKBBRM Cc1ccccc1C(=O)Nc1ccc2nc(Sc3ccc([C@@H]4N[C@@H](C(=O)[O-])CS4)cc3[N+](=O)[O-])sc2c1 ZINC000408988469 1070360616 /nfs/dbraw/zinc/36/06/16/1070360616.db2.gz DNHNCGYLNYRKNG-WZONZLPQSA-N -1 0 552.659 5.705 40 5 KKBBRM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccc(Br)cc1 ZINC000409331256 1070834874 /nfs/dbraw/zinc/83/48/74/1070834874.db2.gz NCSDJCUDWPQDLG-DAXSKMNVSA-N -1 0 553.163 5.079 40 5 KKBBRM O=C([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1COc1ccc(Cl)cc1 ZINC000585265779 1070995618 /nfs/dbraw/zinc/99/56/18/1070995618.db2.gz UFEXIBVTLOLWDQ-UHFFFAOYSA-N -1 0 622.103 5.195 40 5 KKBBRM Cc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000585266718 1071002059 /nfs/dbraw/zinc/00/20/59/1071002059.db2.gz MLHRJPTYENKCNR-NDEPHWFRSA-N -1 0 606.104 5.592 40 5 KKBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000408995814 1071622052 /nfs/dbraw/zinc/62/20/52/1071622052.db2.gz NMWYGOCCAIUKRF-MZANGIHLSA-N -1 0 695.535 5.277 40 5 KKBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000409000446 1071650044 /nfs/dbraw/zinc/65/00/44/1071650044.db2.gz YVMMPXUCCYRSOV-LKWZWFHSSA-N -1 0 648.535 5.435 40 5 KKBBRM Cc1ccc(C)c(NC(=O)CSc2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C(=O)[O-])cc3s2)c1 ZINC000408750491 1071676091 /nfs/dbraw/zinc/67/60/91/1071676091.db2.gz NUMJYWGNYLKGKO-UHFFFAOYSA-N -1 0 536.591 5.503 40 5 KKBBRM O=C([O-])c1c(C(=O)Nc2ccc3nc(SCC(=O)c4ccc(-c5ccccc5)cc4)sc3c2)cccc1[N+](=O)[O-] ZINC000408750087 1071679902 /nfs/dbraw/zinc/67/99/02/1071679902.db2.gz KITXZQZZHFEUPX-UHFFFAOYSA-N -1 0 569.620 6.797 40 5 KKBBRM Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C(=O)[O-])cc3s2)c(C)c1 ZINC000408748965 1071687145 /nfs/dbraw/zinc/68/71/45/1071687145.db2.gz CZGMFYRFBCMMGF-UHFFFAOYSA-N -1 0 536.591 5.503 40 5 KKBBRM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000409310339 1072182895 /nfs/dbraw/zinc/18/28/95/1072182895.db2.gz AJFABWVSRLXVPH-UTCJRWHESA-N -1 0 604.184 5.856 40 5 KKBBRM O=c1[nH]c(C=Cc2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc([O-])c1[N+](=O)[O-] ZINC000409338516 1072483697 /nfs/dbraw/zinc/48/36/97/1072483697.db2.gz LFINHFWKQXUZOO-BHQIHCQQSA-N -1 0 543.208 5.448 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)C(=O)[O-])o2)c1 ZINC000408635144 195483648 /nfs/dbraw/zinc/48/36/48/195483648.db2.gz ZIMNREJHOATEQW-GTWSWNCMSA-N -1 0 646.681 8.005 40 5 KKBBRM COc1ccc([N-]S(=O)(=O)c2ccc(NCc3c4ccccc4nc4cc(Cl)ccc43)cc2)nn1 ZINC000005614317 552505402 /nfs/dbraw/zinc/50/54/02/552505402.db2.gz NXMSKUNWVLFANE-UHFFFAOYSA-N -1 0 505.987 5.253 40 5 KKBBRM O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000009056909 553204398 /nfs/dbraw/zinc/20/43/98/553204398.db2.gz WPNMLYCBXHCSDQ-UHFFFAOYSA-N -1 0 500.747 5.608 40 5 KKBBRM CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c(C)c2C ZINC000016807680 553583505 /nfs/dbraw/zinc/58/35/05/553583505.db2.gz YJTAEJYLDBZOEU-UHFFFAOYSA-N -1 0 521.595 5.750 40 5 KKBBRM CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc([N+](=O)[O-])c1[O-] ZINC000019843035 553623294 /nfs/dbraw/zinc/62/32/94/553623294.db2.gz XCMYOITUCOXMGQ-HSZRJFAPSA-N -1 0 503.540 5.347 40 5 KKBBRM COc1ccc(-c2nc(=O)c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3[n-]2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000097948269 553792665 /nfs/dbraw/zinc/79/26/65/553792665.db2.gz BSPHNUMQLJWTNG-UHFFFAOYSA-N -1 0 560.542 5.966 40 5 KKBBRM O=C([O-])[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NSc1ccccc1[N+](=O)[O-] ZINC000031719569 553861830 /nfs/dbraw/zinc/86/18/30/553861830.db2.gz VPLWFOIAHKHZSQ-XMMPIXPASA-N -1 0 516.644 6.370 40 5 KKBBRM CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)[C@@H]13 ZINC000036579788 554225489 /nfs/dbraw/zinc/22/54/89/554225489.db2.gz BHKWBTATPFLOTL-GNSBNEHLSA-N -1 0 520.626 5.610 40 5 KKBBRM O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100310391 554300195 /nfs/dbraw/zinc/30/01/95/554300195.db2.gz VHVFLPQGHJMDLI-RUDMXATFSA-N -1 0 539.367 5.398 40 5 KKBBRM CCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)cc2Br ZINC000101697577 554831234 /nfs/dbraw/zinc/83/12/34/554831234.db2.gz PJBAGMYHWKFJGW-UHFFFAOYSA-N -1 0 517.741 5.043 40 5 KKBBRM O=C([O-])c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(-c5ccc([N+](=O)[O-])cc5)s4)[C@@H]3C2=O)cc1 ZINC000102712920 555017343 /nfs/dbraw/zinc/01/73/43/555017343.db2.gz ZPYUWLTTYHWHBP-SDHOMARFSA-N -1 0 541.541 5.073 40 5 KKBBRM O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102920654 555145890 /nfs/dbraw/zinc/14/58/90/555145890.db2.gz YXKBCIIQJQYDFH-NAKRPHOHSA-N -1 0 520.497 5.180 40 5 KKBBRM O=C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000102980501 555187546 /nfs/dbraw/zinc/18/75/46/555187546.db2.gz JVKNCBVJIVEUBW-OZXSUGGESA-N -1 0 562.456 5.685 40 5 KKBBRM CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)[C@H]13 ZINC000105368960 571404499 /nfs/dbraw/zinc/40/44/99/571404499.db2.gz BHKWBTATPFLOTL-UOAMTUORSA-N -1 0 520.626 5.610 40 5 KKBBRM O=c1/c(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000163215774 571533058 /nfs/dbraw/zinc/53/30/58/571533058.db2.gz BYUIOKMRXAPUFT-IZBTWGKQSA-N -1 0 639.325 5.458 40 5 KKBBRM O=C([O-])c1cccc(-c2ccc(/C=c3/sc4n(c3=O)[C@@H](c3cccc([N+](=O)[O-])c3)C3=C(N=4)c4ccccc4CC3)o2)c1 ZINC000208231906 571573365 /nfs/dbraw/zinc/57/33/65/571573365.db2.gz LICNTIFELLNVBY-HRIDGTDGSA-N -1 0 575.602 5.185 40 5 KKBBRM O=C([O-])c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000224783427 571616683 /nfs/dbraw/zinc/61/66/83/571616683.db2.gz HROXHLDEYWSGDY-FQLXRVMXSA-N -1 0 593.690 6.807 40 5 KKBBRM O=C([O-])c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000224783757 571616739 /nfs/dbraw/zinc/61/67/39/571616739.db2.gz LVWNRFIJVSJIIR-VMPREFPWSA-N -1 0 593.690 6.807 40 5 KKBBRM CCn1c(S/C(=C/c2cc([N+](=O)[O-])ccc2N2CCCCCC2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631102 572287005 /nfs/dbraw/zinc/28/70/05/572287005.db2.gz BYYDIEUXWPXZEV-LFVJCYFKSA-N -1 0 553.641 5.489 40 5 KKBBRM O=C([O-])C(=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408631736 572287954 /nfs/dbraw/zinc/28/79/54/572287954.db2.gz BJGIABQNYQBKJQ-BKUYFWCQSA-N -1 0 508.943 5.830 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C/c3ccc(Sc4ccccc4)c([N+](=O)[O-])c3)C(=O)[O-])o2)c1 ZINC000408631931 572288166 /nfs/dbraw/zinc/28/81/66/572288166.db2.gz HGUXBMDWAHBEKG-SSDVNMTOSA-N -1 0 537.575 6.031 40 5 KKBBRM CCc1nnc(S/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)[O-])o1 ZINC000408632184 572288429 /nfs/dbraw/zinc/28/84/29/572288429.db2.gz OMDGFHVYWZJSLF-YVLHZVERSA-N -1 0 506.334 5.100 40 5 KKBBRM CCN(CC)c1ccc([N+](=O)[O-])cc1/C=C(/Sc1nnc(-c2cc(Cl)ccc2OC)o1)C(=O)[O-] ZINC000408632447 572288821 /nfs/dbraw/zinc/28/88/21/572288821.db2.gz IWYSLSCYVKXQMM-YBFXNURJSA-N -1 0 504.952 5.371 40 5 KKBBRM COc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])o1 ZINC000408633154 572289860 /nfs/dbraw/zinc/28/98/60/572289860.db2.gz WNLRXJAOYFOBDC-JAIQZWGSSA-N -1 0 528.930 5.528 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633646 572290508 /nfs/dbraw/zinc/29/05/08/572290508.db2.gz OIWGJHQTDMSKRW-UCQKPKSFSA-N -1 0 536.566 5.677 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccccc3OCc3ccc([N+](=O)[O-])cc3)C(=O)[O-])o2)c1 ZINC000408633813 572290615 /nfs/dbraw/zinc/29/06/15/572290615.db2.gz PRPABHAWZQBWNX-QRVIBDJDSA-N -1 0 535.534 5.459 40 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KAYFICWLUOFWIJ-WSDLNYQXSA-N -1 0 616.389 5.713 40 5 KKBBRM Cc1c2cc(Cl)ccc2n(CCOc2c(C)cccc2C)c1C(=O)[N-]S(=O)(=O)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1 ZINC000585271503 1071024056 /nfs/dbraw/zinc/02/40/56/1071024056.db2.gz HCDMFCYVSQXEES-UHFFFAOYSA-N -1 0 670.188 5.070 40 5 KKBBRM Cc1cc(OCCCc2c(C(=O)N(CC(=O)[O-])Cc3cccc([N+](=O)[O-])c3)cnn2-c2ccc(Br)cc2)cc(C)c1Cl ZINC000585274059 1071031715 /nfs/dbraw/zinc/03/17/15/1071031715.db2.gz ZSXHEVRUTBIXRC-UHFFFAOYSA-N -1 0 655.933 6.552 40 5 KKBBRM COc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408917948 1071141851 /nfs/dbraw/zinc/14/18/51/1071141851.db2.gz DBIXJWGPWFWYER-WSDLNYQXSA-N -1 0 646.415 5.722 40 5 KKBBRM O=C([O-])[C@H]1CS[C@@H](c2ccc(Sc3nc4ccc(NC(=O)c5ccccc5Cl)cc4s3)c([N+](=O)[O-])c2)N1 ZINC000408987070 1071481596 /nfs/dbraw/zinc/48/15/96/1071481596.db2.gz ACMRGSRNTXWXKP-VGSWGCGISA-N -1 0 573.077 6.050 40 5 KKBBRM CCN(CC)c1ccc(N2C(=O)c3cccc4c(-c5cccc(C(=O)[O-])c5)c([N+](=O)[O-])cc(c34)C2=O)cc1 ZINC000408995531 1071552533 /nfs/dbraw/zinc/55/25/33/1071552533.db2.gz AUMNCDLLTUGQJL-UHFFFAOYSA-N -1 0 509.518 5.760 40 5 KKBBRM Cc1ccc(C(=O)Nc2ccc3nc(Sc4ccc([C@@H]5N[C@H](C(=O)[O-])CS5)cc4[N+](=O)[O-])sc3c2)cc1 ZINC000408994275 1071558841 /nfs/dbraw/zinc/55/88/41/1071558841.db2.gz YXKPWVJOKUDKTN-FDDCHVKYSA-N -1 0 552.659 5.705 40 5 KKBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c(I)c3)c(=O)n2[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000408733217 1071572836 /nfs/dbraw/zinc/57/28/36/1071572836.db2.gz GJPXUSCZKQJEFO-YVLHRROSSA-N -1 0 817.783 5.535 40 5 KKBBRM CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3[O-])sc2=N[C@H]1c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000408732039 1071579487 /nfs/dbraw/zinc/57/94/87/1071579487.db2.gz OLBVMCCYPWLBIZ-CVWPWANMSA-N -1 0 670.527 5.415 40 5 KKBBRM Cc1c(C)c(Nc2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(c2cccc(C(=O)[O-])c2)C4=O)ccc1Br ZINC000408988607 1071603668 /nfs/dbraw/zinc/60/36/68/1071603668.db2.gz DZTMOBFWYNVZBY-UHFFFAOYSA-N -1 0 560.360 6.370 40 5 KKBBRM O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc2nc(SCc3cccc4ccccc43)sc2c1 ZINC000408751441 1071670171 /nfs/dbraw/zinc/67/01/71/1071670171.db2.gz ZLHWSEPPUXDPKN-UHFFFAOYSA-N -1 0 515.572 6.601 40 5 KKBBRM O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(C4CCCCC4)cc3)sc2c1 ZINC000408750326 1071677164 /nfs/dbraw/zinc/67/71/64/1071677164.db2.gz LNFLHPVAUZEPPE-UHFFFAOYSA-N -1 0 575.668 7.178 40 5 KKBBRM Cc1c(Cl)cccc1NC(=O)CSc1nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)[O-])cc2s1 ZINC000408749675 1071681661 /nfs/dbraw/zinc/68/16/61/1071681661.db2.gz ILVPXFDYMBLRLY-UHFFFAOYSA-N -1 0 557.009 5.848 40 5 KKBBRM Cc1ccc(C(=O)[O-])cc1N1C(=O)c2cccc3c(Nc4cccc(Cl)c4)c([N+](=O)[O-])cc(c32)C1=O ZINC000408757888 1071708758 /nfs/dbraw/zinc/70/87/58/1071708758.db2.gz RPTXELOFZBAVHU-UHFFFAOYSA-N -1 0 501.882 5.952 40 5 KKBBRM Cc1cc(-c2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(c2ccc(C(=O)[O-])cc2)C4=O)ccc1Br ZINC000408757659 1071711068 /nfs/dbraw/zinc/71/10/68/1071711068.db2.gz OLFQVHMCMHPLMC-UHFFFAOYSA-N -1 0 531.318 5.985 40 5 KKBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)[nH]1 ZINC000409321541 1072292265 /nfs/dbraw/zinc/29/22/65/1072292265.db2.gz TWGHFNJHLCXJMF-WAYWQWQTSA-N -1 0 557.582 5.724 40 5 KKBBRM O=C([O-])c1ccc(-c2ccc(C=C3SC(=O)N(CC(=O)c4ccc([N+](=O)[O-])cc4)C3=O)o2)cc1Cl ZINC000409271055 1073265525 /nfs/dbraw/zinc/26/55/25/1073265525.db2.gz IKZYONZZXQYMJC-JMIUGGIZSA-N -1 0 512.883 5.126 40 5 KKBBRM O=c1c(Br)cc2c(-c3ccccc3)c3cc(Br)c([O-])c(Br)c3oc-2c1Br ZINC000005766753 552509076 /nfs/dbraw/zinc/50/90/76/552509076.db2.gz YDORCWFBNQOQIK-UHFFFAOYSA-N -1 0 603.886 7.320 40 5 KKBBRM CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2[N+](=O)[O-])C(=O)[C@@H]13 ZINC000035851997 554083856 /nfs/dbraw/zinc/08/38/56/554083856.db2.gz YGUPHSYJUKWQMM-CPKLCFQYSA-N -1 0 520.626 5.610 40 5 KKBBRM O=c1c(Br)cc2nc3cc(Br)c([O-])c(Br)c3oc-2c1Br ZINC000100086136 554209094 /nfs/dbraw/zinc/20/90/94/554209094.db2.gz FNZMSZFLTFRNMB-UHFFFAOYSA-N -1 0 528.776 5.048 40 5 KKBBRM C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@@H]1C(=O)OC ZINC000043769730 554299917 /nfs/dbraw/zinc/29/99/17/554299917.db2.gz YTZALCGQUPRCGW-XQUWYEIYSA-N -1 0 718.807 6.527 40 5 in-man KKBBRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000100311537 554300909 /nfs/dbraw/zinc/30/09/09/554300909.db2.gz GRDZIDLQHCGLPF-UHFFFAOYSA-N -1 0 579.388 6.258 40 5 KKBBRM CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)cc1[N+](=O)[O-] ZINC000100311408 554300926 /nfs/dbraw/zinc/30/09/26/554300926.db2.gz JONMJQDANFLOQO-UHFFFAOYSA-N -1 0 557.382 5.397 40 5 KKBBRM O=c1/c(=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000100956983 554539819 /nfs/dbraw/zinc/53/98/19/554539819.db2.gz XWGCVQOWTHEMRH-XOBACGFXSA-N -1 0 594.874 5.348 40 5 KKBBRM CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c1cc([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)cc2Cl ZINC000101027756 554564271 /nfs/dbraw/zinc/56/42/71/554564271.db2.gz PGKXKCKBNQTJQY-UHFFFAOYSA-N -1 0 543.985 5.487 40 5 KKBBRM CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)cc2Cl ZINC000101027775 554564398 /nfs/dbraw/zinc/56/43/98/554564398.db2.gz SQDPRAYVBCWKGM-UHFFFAOYSA-N -1 0 527.986 5.786 40 5 KKBBRM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000104299185 571378662 /nfs/dbraw/zinc/37/86/62/571378662.db2.gz QHRQHDVMLDJDHD-UHFFFAOYSA-N -1 0 578.832 5.897 40 5 KKBBRM CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])sc2=N1 ZINC000104676781 571385217 /nfs/dbraw/zinc/38/52/17/571385217.db2.gz FTSFCWGYBRSBDK-RWTNITNYSA-N -1 0 614.518 5.078 40 5 KKBBRM O=C([O-])c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)c1 ZINC000224787175 571617117 /nfs/dbraw/zinc/61/71/17/571617117.db2.gz NDGRNTHCDZVMSJ-VMPREFPWSA-N -1 0 594.674 7.276 40 5 KKBBRM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)o1 ZINC000224789108 571617274 /nfs/dbraw/zinc/61/72/74/571617274.db2.gz NKBCIVXMVRWZPV-KYJUHHDHSA-N -1 0 608.701 7.585 40 5 KKBBRM O=C([O-])c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)c1 ZINC000224789414 571617293 /nfs/dbraw/zinc/61/72/93/571617293.db2.gz HOHSOCFBDDWAGN-WDYNHAJCSA-N -1 0 629.119 7.930 40 5 KKBBRM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(I)c1OCc1ccc(I)cc1 ZINC000408605082 572274316 /nfs/dbraw/zinc/27/43/16/572274316.db2.gz KOMATYBMCOMBKO-VMPITWQZSA-N -1 0 661.190 5.153 40 5 KKBBRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408606472 572274870 /nfs/dbraw/zinc/27/48/70/572274870.db2.gz IUSALJODTYACSV-UHFFFAOYSA-N -1 0 532.303 5.767 40 5 KKBBRM COc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408612640 572276990 /nfs/dbraw/zinc/27/69/90/572276990.db2.gz TXKYIYQCCBGCAB-UHFFFAOYSA-N -1 0 534.306 5.097 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631326 572287444 /nfs/dbraw/zinc/28/74/44/572287444.db2.gz DHPRRSGNFZLDIO-UCQKPKSFSA-N -1 0 536.566 5.677 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)C(=O)[O-])n[nH]2)c1 ZINC000408631813 572288043 /nfs/dbraw/zinc/28/80/43/572288043.db2.gz GOWOPWPMENYBMW-KSEXSDGBSA-N -1 0 534.550 5.194 40 5 KKBBRM O=C([O-])/C(=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408632034 572288337 /nfs/dbraw/zinc/28/83/37/572288337.db2.gz CSBZVUQTHFHIIJ-BKUYFWCQSA-N -1 0 509.927 6.095 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)[O-])n[nH]1 ZINC000408632813 572289301 /nfs/dbraw/zinc/28/93/01/572289301.db2.gz SZKAFBNAMYZZBB-UUYOSTAYSA-N -1 0 538.969 5.839 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc([N+](=O)[O-])ccc2Sc2ccccc2)C(=O)[O-])n[nH]1 ZINC000408633133 572289883 /nfs/dbraw/zinc/28/98/83/572289883.db2.gz WFAREVSAMGBRTJ-CIAFOILYSA-N -1 0 541.010 6.411 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)C(=O)[O-])o1 ZINC000408634266 572291224 /nfs/dbraw/zinc/29/12/24/572291224.db2.gz SXGCXYXWDYMKRZ-JAIQZWGSSA-N -1 0 513.915 6.093 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)C(=O)[O-])o2)c1 ZINC000408634219 572291229 /nfs/dbraw/zinc/29/12/29/572291229.db2.gz SGPLJMNVTOONCN-MTJSOVHGSA-N -1 0 509.496 5.448 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C(=O)[O-])n[nH]2)c1 ZINC000408634320 572291364 /nfs/dbraw/zinc/29/13/64/572291364.db2.gz UIDCJSUNUKPJJG-JAIQZWGSSA-N -1 0 528.930 5.528 40 5 KKBBRM CCOc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408634759 572291793 /nfs/dbraw/zinc/29/17/93/572291793.db2.gz UBPXCPMSVWLIQG-UCQKPKSFSA-N -1 0 552.996 6.229 40 5 KKBBRM COc1ccc(-c2ccc(/C=C(\Sc3nnc(-c4cc(Cl)ccc4OC)o3)C(=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000408634746 572291808 /nfs/dbraw/zinc/29/18/08/572291808.db2.gz XFACVMXEDBQXJU-JAIQZWGSSA-N -1 0 529.914 5.793 40 5 KKBBRM O=C([O-])/C(=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1)Sc1nc2ccccc2[nH]1 ZINC000408634822 572291814 /nfs/dbraw/zinc/29/18/14/572291814.db2.gz VDKSEZZYPGMHMS-MTJSOVHGSA-N -1 0 526.368 6.030 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(OC)c(OCc4ccccc4)cc3[N+](=O)[O-])C(=O)[O-])n[nH]2)c1 ZINC000408635296 572292464 /nfs/dbraw/zinc/29/24/64/572292464.db2.gz ZZAXSDNCAWMXHY-MSXFZWOLSA-N -1 0 564.576 5.203 40 5 KKBBRM Cc1cc(Br)c(Nc2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(c2cc(C(=O)[O-])ccc2C)C4=O)cc1C ZINC000409001909 1070378319 /nfs/dbraw/zinc/37/83/19/1070378319.db2.gz XTCNLKUJXIMBMO-UHFFFAOYSA-N -1 0 574.387 6.678 40 5 KKBBRM Cc1nnc(SC(=Cc2ccc(Sc3n[nH]c(-c4ccc(Cl)cc4Cl)n3)c([N+](=O)[O-])c2)C(=O)[O-])[nH]1 ZINC000409196008 1070615595 /nfs/dbraw/zinc/61/55/95/1070615595.db2.gz SCXHMMVIHBHRGA-FRKPEAEDSA-N -1 0 550.409 5.482 40 5 KKBBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409381698 1070899135 /nfs/dbraw/zinc/89/91/35/1070899135.db2.gz VNXAEZFQKJRXIT-SFTDATJTSA-N -1 0 628.434 5.415 40 5 KKBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 ZINC000408733366 1071571288 /nfs/dbraw/zinc/57/12/88/1071571288.db2.gz HNISRWBJWIZXMY-YVBHXKDBSA-N -1 0 639.642 5.233 40 5 KKBBRM O=C([O-])[C@@H]1CS[C@@H](c2ccc(Sc3nc4ccc(NC(=O)c5ccc(Cl)cc5)cc4s3)c([N+](=O)[O-])c2)N1 ZINC000408992462 1071573229 /nfs/dbraw/zinc/57/32/29/1071573229.db2.gz SAVHFTUBLZVTSD-JTSKRJEESA-N -1 0 573.077 6.050 40 5 KKBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c(I)c3)c(=O)n2[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 ZINC000408732975 1071576292 /nfs/dbraw/zinc/57/62/92/1071576292.db2.gz CBWLALHIDHRDIX-ZYDFGXJWSA-N -1 0 797.365 5.190 40 5 KKBBRM CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3[O-])sc2=N[C@H]1c1cc(OCC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000408729173 1071593992 /nfs/dbraw/zinc/59/39/92/1071593992.db2.gz ABHZBVMTEVIMQC-QVPVGFNESA-N -1 0 684.554 5.806 40 5 KKBBRM Cc1ccc(C(=O)[O-])cc1N1C(=O)c2cccc3c(Nc4ccc(Cl)cc4)c([N+](=O)[O-])cc(c32)C1=O ZINC000408755763 1071643287 /nfs/dbraw/zinc/64/32/87/1071643287.db2.gz FIXFCZUNVFOEOP-UHFFFAOYSA-N -1 0 501.882 5.952 40 5 KKBBRM CCN(CC)c1ccc(N2C(=O)c3cccc4c(-c5ccc(C(=O)[O-])cc5)c([N+](=O)[O-])cc(c34)C2=O)cc1 ZINC000409001929 1071643425 /nfs/dbraw/zinc/64/34/25/1071643425.db2.gz YABDMDIFSHFEHO-UHFFFAOYSA-N -1 0 509.518 5.760 40 5 KKBBRM Cc1cc(-c2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(c2cccc(C(=O)[O-])c2)C4=O)ccc1Br ZINC000408755317 1071646036 /nfs/dbraw/zinc/64/60/36/1071646036.db2.gz DKSQPMCTKYHVLV-UHFFFAOYSA-N -1 0 531.318 5.985 40 5 KKBBRM O=C([O-])c1c(C(=O)Nc2ccc3nc(SCc4ccc([N+](=O)[O-])cc4)sc3c2)cccc1[N+](=O)[O-] ZINC000408751249 1071671655 /nfs/dbraw/zinc/67/16/55/1071671655.db2.gz YHLJJKSKUAOHMS-UHFFFAOYSA-N -1 0 510.509 5.356 40 5 KKBBRM O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc2nc(SCC(=O)c3ccc(Cl)cc3)sc2c1 ZINC000408750950 1071673256 /nfs/dbraw/zinc/67/32/56/1071673256.db2.gz ULBIRSZCFYPQAR-UHFFFAOYSA-N -1 0 527.967 5.783 40 5 KKBBRM O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000408750827 1071674417 /nfs/dbraw/zinc/67/44/17/1071674417.db2.gz SEPWTMWWXYYLLI-UHFFFAOYSA-N -1 0 510.509 5.356 40 5 KKBBRM O=C([O-])c1c(C(=O)Nc2ccc3nc(SCc4ccc(Cl)cc4Cl)sc3c2)cccc1[N+](=O)[O-] ZINC000408750583 1071674477 /nfs/dbraw/zinc/67/44/77/1071674477.db2.gz OZAFNMKYZZTOLQ-UHFFFAOYSA-N -1 0 534.402 6.754 40 5 KKBBRM CCn1c(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C ZINC000409166700 1072702438 /nfs/dbraw/zinc/70/24/38/1072702438.db2.gz GCAVPVYLHAVMJQ-FQEVSTJZSA-N -1 0 567.455 5.077 40 5 KKBBRM Cc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409387425 1072743218 /nfs/dbraw/zinc/74/32/18/1072743218.db2.gz WOUPIYUCMOFCFY-MTJSOVHGSA-N -1 0 537.619 5.877 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C(=O)[O-])o2)c1 ZINC000408634296 195480119 /nfs/dbraw/zinc/48/01/19/195480119.db2.gz UAVFILJHOLOWHB-JAIQZWGSSA-N -1 0 529.914 5.793 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408634913 195482506 /nfs/dbraw/zinc/48/25/06/195482506.db2.gz XXAALEYZULZQEK-MYKKPKGFSA-N -1 0 565.560 5.467 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)[O-])o1 ZINC000408635097 195483327 /nfs/dbraw/zinc/48/33/27/195483327.db2.gz YSKYLXFMPWZSNG-GRSHGNNSSA-N -1 0 534.333 6.438 40 5 KKBBRM Cc1ccc(N2C(=O)c3cccc4c(Nc5ccc(Cl)c(C(=O)[O-])c5)c([N+](=O)[O-])cc(c43)C2=O)c(C)c1 ZINC000012447060 553366643 /nfs/dbraw/zinc/36/66/43/553366643.db2.gz HWZWGNHUAAAJTA-UHFFFAOYSA-N -1 0 515.909 6.261 40 5 KKBBRM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccc([N+](=O)[O-])cc1 ZINC000100922638 554522585 /nfs/dbraw/zinc/52/25/85/554522585.db2.gz IHHQXWNDVVPVIP-UIOOFZCWSA-N -1 0 509.566 5.373 40 5 KKBBRM Cc1ccc(C(=O)[O-])c([N+](=O)[O-])c1Sc1cc(OCc2ccccc2)c([N+](=O)[O-])c(C(=O)OCc2ccccc2)c1[N+](=O)[O-] ZINC000100933269 554528307 /nfs/dbraw/zinc/52/83/07/554528307.db2.gz PYLMTPPBNRNGGP-UHFFFAOYSA-N -1 0 619.564 6.505 40 5 KKBBRM O=C(Nc1ccccc1[N+](=O)[O-])C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102933780 555160812 /nfs/dbraw/zinc/16/08/12/555160812.db2.gz NXGPSBMKJWIUQL-NAKRPHOHSA-N -1 0 520.497 5.180 40 5 KKBBRM O=C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102980506 555187674 /nfs/dbraw/zinc/18/76/74/555187674.db2.gz JVKNCBVJIVEUBW-JYFHCDHNSA-N -1 0 562.456 5.685 40 5 KKBBRM CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])sc2=N1 ZINC000104676795 571385231 /nfs/dbraw/zinc/38/52/31/571385231.db2.gz KRNNGZFUIDJGTM-MFUBYVTQSA-N -1 0 614.518 5.078 40 5 KKBBRM O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000206442423 571572625 /nfs/dbraw/zinc/57/26/25/571572625.db2.gz TZLUHEMNFHXUGO-NLRVBDNBSA-N -1 0 517.538 5.714 40 5 KKBBRM O=C([O-])c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000224783626 571616694 /nfs/dbraw/zinc/61/66/94/571616694.db2.gz LVWNRFIJVSJIIR-FQLXRVMXSA-N -1 0 593.690 6.807 40 5 KKBBRM O=C([O-])c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000224783562 571616713 /nfs/dbraw/zinc/61/67/13/571616713.db2.gz HROXHLDEYWSGDY-VMPREFPWSA-N -1 0 593.690 6.807 40 5 KKBBRM O=C([O-])c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)o1 ZINC000224786979 571617054 /nfs/dbraw/zinc/61/70/54/571617054.db2.gz FUSVXAYKHCALRF-VMPREFPWSA-N -1 0 594.674 7.276 40 5 KKBBRM O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)o1 ZINC000224786928 571617086 /nfs/dbraw/zinc/61/70/86/571617086.db2.gz FUSVXAYKHCALRF-URLMMPGGSA-N -1 0 594.674 7.276 40 5 KKBBRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408607388 572275166 /nfs/dbraw/zinc/27/51/66/572275166.db2.gz KLLXWMQAQJHKBS-UHFFFAOYSA-N -1 0 579.303 5.609 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)[O-])n[nH]1 ZINC000408631212 572287105 /nfs/dbraw/zinc/28/71/05/572287105.db2.gz GFRISVJVORGZJM-FSGOGVSDSA-N -1 0 650.116 8.384 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)C(=O)[O-])o1 ZINC000408631259 572287290 /nfs/dbraw/zinc/28/72/90/572287290.db2.gz CRNLYWMIFNKAJP-JAIQZWGSSA-N -1 0 513.915 6.093 40 5 KKBBRM O=C([O-])/C(=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408631731 572287838 /nfs/dbraw/zinc/28/78/38/572287838.db2.gz BHRCTAVFCROQRQ-BKUYFWCQSA-N -1 0 509.927 6.095 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(C)cc2)C(=O)[O-])n[nH]1 ZINC000408632283 572288564 /nfs/dbraw/zinc/28/85/64/572288564.db2.gz PQPSGIZVMVVVBX-WSDLNYQXSA-N -1 0 555.037 6.719 40 5 KKBBRM Cc1ccc(Sc2ccc([N+](=O)[O-])cc2/C=C(/Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1 ZINC000408632393 572288670 /nfs/dbraw/zinc/28/86/70/572288670.db2.gz FLJCOMPCBYBPTB-FYJGNVAPSA-N -1 0 525.995 6.976 40 5 KKBBRM O=C([O-])C(=Cc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632374 572288708 /nfs/dbraw/zinc/28/87/08/572288708.db2.gz FCFSOJKYEWQNRH-UDWIEESQSA-N -1 0 545.429 7.056 40 5 KKBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)[O-])n[nH]1 ZINC000408632526 572288972 /nfs/dbraw/zinc/28/89/72/572288972.db2.gz QXHOGERUAJTQMG-GRSHGNNSSA-N -1 0 533.349 6.173 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632846 572289417 /nfs/dbraw/zinc/28/94/17/572289417.db2.gz KSDGCJSDYHWJRO-UCQKPKSFSA-N -1 0 552.565 5.377 40 5 KKBBRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408633282 572289940 /nfs/dbraw/zinc/28/99/40/572289940.db2.gz MHKACPMADNWGKU-ROTLSHHCSA-N -1 0 579.587 5.858 40 5 KKBBRM CCn1c(S/C(=C/c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633438 572290028 /nfs/dbraw/zinc/29/00/28/572290028.db2.gz MYAIAPMNLNXWJQ-HYARGMPZSA-N -1 0 573.483 7.549 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633561 572290372 /nfs/dbraw/zinc/29/03/72/572290372.db2.gz KOABVJOUWMAGDB-IWIPYMOSSA-N -1 0 567.023 6.332 40 5 KKBBRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408633664 572290519 /nfs/dbraw/zinc/29/05/19/572290519.db2.gz LJVZXDLHOMHIHY-XKZIYDEJSA-N -1 0 538.969 5.839 40 5 KKBBRM Cc1c(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 ZINC000408633890 572290696 /nfs/dbraw/zinc/29/06/96/572290696.db2.gz MUVHSVBAXDSDQP-OYKKKHCWSA-N -1 0 546.008 6.563 40 5 KKBBRM O=C([O-])C(=Cc1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634376 572291337 /nfs/dbraw/zinc/29/13/37/572291337.db2.gz QJIBFOYDQZCMHW-UDWIEESQSA-N -1 0 545.429 7.056 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634443 572291490 /nfs/dbraw/zinc/29/14/90/572291490.db2.gz RHECPCACAPEBAY-BKUYFWCQSA-N -1 0 510.959 6.313 40 5 KKBBRM CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408634636 572291693 /nfs/dbraw/zinc/29/16/93/572291693.db2.gz SWPHVNXUSDRPQJ-XYGWBWBKSA-N -1 0 581.050 6.722 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634749 572291854 /nfs/dbraw/zinc/29/18/54/572291854.db2.gz XFMRRQVWAQPBCK-XKZIYDEJSA-N -1 0 556.984 6.022 40 5 KKBBRM Cc1ccc(S(=O)(=O)C(CC(=O)c2cccc([N+](=O)[O-])c2)=C([O-])c2ccc(Cl)cc2Cl)cc1 ZINC000408676560 572318592 /nfs/dbraw/zinc/31/85/92/572318592.db2.gz ARTPDNOXINZYGJ-JOCHJYFZSA-N -1 0 506.363 5.508 40 5 KKBBRM Cc1ccccc1C(=O)Nc1ccc2nc(Sc3ccc([C@H]4N[C@H](C(=O)[O-])CS4)cc3[N+](=O)[O-])sc2c1 ZINC000408988465 1070360895 /nfs/dbraw/zinc/36/08/95/1070360895.db2.gz DNHNCGYLNYRKNG-MBSDFSHPSA-N -1 0 552.659 5.705 40 5 KKBBRM O=C([O-])[C@@H]1CS[C@@H](c2ccc(Sc3nc4ccc(NC(=O)c5ccccc5Cl)cc4s3)c([N+](=O)[O-])c2)N1 ZINC000408987066 1071484509 /nfs/dbraw/zinc/48/45/09/1071484509.db2.gz ACMRGSRNTXWXKP-JTSKRJEESA-N -1 0 573.077 6.050 40 5 KKBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000408993837 1071562721 /nfs/dbraw/zinc/56/27/21/1071562721.db2.gz XDKNSZWTBNXYBS-WDONWYDGSA-N -1 0 652.548 5.034 40 5 KKBBRM O=C([O-])[C@H]1CS[C@@H](c2ccc(Sc3nc4ccc(NC(=O)c5ccc(Cl)cc5)cc4s3)c([N+](=O)[O-])c2)N1 ZINC000408992466 1071573257 /nfs/dbraw/zinc/57/32/57/1071573257.db2.gz SAVHFTUBLZVTSD-VGSWGCGISA-N -1 0 573.077 6.050 40 5 KKBBRM Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C(=O)[O-])cc3s2)cc1 ZINC000408749200 1071686750 /nfs/dbraw/zinc/68/67/50/1071686750.db2.gz FMNBXAJNFAADHV-UHFFFAOYSA-N -1 0 522.564 5.194 40 5 KKBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)[nH]1 ZINC000409326515 1072248620 /nfs/dbraw/zinc/24/86/20/1072248620.db2.gz LJWWNAPPQXKPDA-UTCJRWHESA-N -1 0 541.127 5.210 40 5 KKBBRM O=C([O-])COc1ccc([C@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc1 ZINC000409112704 1072388526 /nfs/dbraw/zinc/38/85/26/1072388526.db2.gz GEGXDRQWTLVEJK-GDLZYMKVSA-N -1 0 523.545 5.420 40 5 KKBBRM O=C([O-])[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000409380979 1072714035 /nfs/dbraw/zinc/71/40/35/1072714035.db2.gz CMZVVUDOHCYTNE-VQTJNVASSA-N -1 0 614.407 5.107 40 5 KKBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409379680 1072721337 /nfs/dbraw/zinc/72/13/37/1072721337.db2.gz ZMLWVUSUOGMFAF-RTWAWAEBSA-N -1 0 644.433 5.115 40 5 KKBBRM O=C([O-])c1cc(-c2cn(Cc3ccc(Br)cc3)c3ccccc23)nc2ccc3ccccc3c21 ZINC000002138482 551774230 /nfs/dbraw/zinc/77/42/30/551774230.db2.gz BAQDFYKLVZYVJU-UHFFFAOYSA-N -1 0 507.387 7.519 40 5 KKBBRM CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)cc2C ZINC000016779784 553581863 /nfs/dbraw/zinc/58/18/63/553581863.db2.gz RTFYVWXNAUUPFV-UHFFFAOYSA-N -1 0 507.568 5.441 40 5 KKBBRM CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2cc(C)c([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc21 ZINC000016779783 553581943 /nfs/dbraw/zinc/58/19/43/553581943.db2.gz SIMNMWSEDQTMLS-UHFFFAOYSA-N -1 0 523.567 5.142 40 5 KKBBRM CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c1cc([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)cc2C ZINC000016807663 553583467 /nfs/dbraw/zinc/58/34/67/553583467.db2.gz JIAKXTUEISZPEC-UHFFFAOYSA-N -1 0 523.567 5.142 40 5 KKBBRM COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000053298036 554332876 /nfs/dbraw/zinc/33/28/76/554332876.db2.gz SKRJGQHXGJGZLB-QRVIBDJDSA-N -1 0 520.519 5.117 40 5 KKBBRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)c3ccccc3)cc2)c1 ZINC000059885538 554464876 /nfs/dbraw/zinc/46/48/76/554464876.db2.gz SXLAWEKVRJDZSP-NLRVBDNBSA-N -1 0 559.600 5.592 40 5 KKBBRM CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c1cc([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c(C)c2C ZINC000101027761 554564308 /nfs/dbraw/zinc/56/43/08/554564308.db2.gz VOZFXXDZNZCHFK-UHFFFAOYSA-N -1 0 537.594 5.450 40 5 KKBBRM CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2ccccc2[N+](=O)[O-])C(=O)[C@H]13 ZINC000105346810 571403461 /nfs/dbraw/zinc/40/34/61/571403461.db2.gz YGUPHSYJUKWQMM-MHHFXTAFSA-N -1 0 520.626 5.610 40 5 KKBBRM O=c1/c(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000163215698 571533059 /nfs/dbraw/zinc/53/30/59/571533059.db2.gz BYUIOKMRXAPUFT-DKOMQPSQSA-N -1 0 639.325 5.458 40 5 KKBBRM O=C([O-])c1ccc(Cl)c(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)c1 ZINC000224789459 571617271 /nfs/dbraw/zinc/61/72/71/571617271.db2.gz HOHSOCFBDDWAGN-URLMMPGGSA-N -1 0 629.119 7.930 40 5 KKBBRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000408613500 572277232 /nfs/dbraw/zinc/27/72/32/572277232.db2.gz USJPWPAANMLSPA-UHFFFAOYSA-N -1 0 510.852 6.768 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C(=O)[O-])n[nH]2)c1 ZINC000408630681 572286487 /nfs/dbraw/zinc/28/64/87/572286487.db2.gz ACCVFXLAQSSSAU-MTJSOVHGSA-N -1 0 508.512 5.183 40 5 KKBBRM CCn1c(S/C(=C/c2cc([N+](=O)[O-])ccc2Sc2ccccc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631410 572287517 /nfs/dbraw/zinc/28/75/17/572287517.db2.gz DTQBEMOUTDUTEN-BUVRLJJBSA-N -1 0 564.645 6.259 40 5 KKBBRM O=C([O-])/C(=C/c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408632013 572288284 /nfs/dbraw/zinc/28/82/84/572288284.db2.gz COQCGFCMMZTFNX-BRPDVVIDSA-N -1 0 621.074 8.641 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633763 572290645 /nfs/dbraw/zinc/29/06/45/572290645.db2.gz PBEJRGCBSVHIMU-NDENLUEZSA-N -1 0 531.377 6.658 40 5 KKBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)[O-])o1 ZINC000408633970 572290820 /nfs/dbraw/zinc/29/08/20/572290820.db2.gz QNHOAPWYYAUTAT-GRSHGNNSSA-N -1 0 534.333 6.438 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(C)n(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)C(=O)[O-])o2)c1 ZINC000408634002 572290843 /nfs/dbraw/zinc/29/08/43/572290843.db2.gz QVTSBALQILURBV-YSMPRRRNSA-N -1 0 572.599 6.191 40 5 KKBBRM CCn1c(S/C(=C\c2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634707 572291798 /nfs/dbraw/zinc/29/17/98/572291798.db2.gz WSHUJBBNPJVCES-QRQIAZFYSA-N -1 0 599.669 6.420 40 5 KKBBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4cc(Cl)c([N+](=O)[O-])cc4Cl)o3)C(=O)[O-])o2)c1 ZINC000408634742 572291849 /nfs/dbraw/zinc/29/18/49/572291849.db2.gz XEHXIQGWRDZWHF-ZBKNUEDVSA-N -1 0 564.359 6.447 40 5 KKBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)C(=O)[O-])n[nH]2)c1 ZINC000408635136 572292185 /nfs/dbraw/zinc/29/21/85/572292185.db2.gz ZFHDZGFFRIJIJM-GTWSWNCMSA-N -1 0 645.697 7.740 40 5 KKBBRM CCn1c(S/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3C)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408635100 572292208 /nfs/dbraw/zinc/29/22/08/572292208.db2.gz YTIZYWNWUWHVDF-UCQKPKSFSA-N -1 0 536.566 5.677 40 5 KKBBRM