smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000009062392 553205007 /nfs/dbraw/zinc/20/50/07/553205007.db2.gz VPEXROJGFZPOHM-UHFFFAOYSA-N 0 2 510.444 3.606 40 5 KHBBLN CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc1-2)OC(=O)CCC ZINC000011616633 553339532 /nfs/dbraw/zinc/33/95/32/553339532.db2.gz MJNIWUJSIGSWKK-ZLRJYYBNSA-N 0 2 656.733 3.680 40 5 endogenous,in-man KHBBLN CCCC(=O)OC[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc1-2)OC(=O)CCC ZINC000011616635 553339527 /nfs/dbraw/zinc/33/95/27/553339527.db2.gz MJNIWUJSIGSWKK-BOYVUMAVSA-N 0 2 656.733 3.680 40 5 endogenous,in-man KHBBLN COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000014275206 553508063 /nfs/dbraw/zinc/50/80/63/553508063.db2.gz PQPOJAANQABMCR-UHFFFAOYSA-N 0 2 505.144 3.961 40 5 KHBBLN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)c1 ZINC000014399024 553515296 /nfs/dbraw/zinc/51/52/96/553515296.db2.gz QQSDAOJIEBWMRT-UHFFFAOYSA-N 0 2 507.546 3.522 40 5 KHBBLN Cc1cc(Br)c(NC(=O)COc2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2)cc1C ZINC000032689390 553873215 /nfs/dbraw/zinc/87/32/15/553873215.db2.gz DBSXJCVCVDBWRT-YVMONPNESA-N 0 2 515.320 3.951 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000038202777 554274201 /nfs/dbraw/zinc/27/42/01/554274201.db2.gz DLZBOMAVOTWHBN-QCHPHUCNSA-N 0 2 507.568 3.536 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000038202778 554274207 /nfs/dbraw/zinc/27/42/07/554274207.db2.gz DLZBOMAVOTWHBN-VZIOXZNFSA-N 0 2 507.568 3.536 40 5 KHBBLN O=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000039760143 554280314 /nfs/dbraw/zinc/28/03/14/554280314.db2.gz BCOBSXCDFKDQKG-UHFFFAOYSA-N 0 2 510.444 3.606 40 5 KHBBLN O=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000039763788 554280683 /nfs/dbraw/zinc/28/06/83/554280683.db2.gz TVBHQUNSTOJZDQ-UHFFFAOYSA-N 0 2 510.444 3.606 40 5 KHBBLN COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4cc([N+](=O)[O-])ccc4O)c(=O)n31)c1ccccc1CC2 ZINC000058856243 554370047 /nfs/dbraw/zinc/37/00/47/554370047.db2.gz XPJRLMCUXOJODY-KMBIYUNPSA-N 0 2 511.559 3.941 40 5 KHBBLN COc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4cc([N+](=O)[O-])ccc4O)c(=O)n31)c1ccccc1CC2 ZINC000058856249 554370023 /nfs/dbraw/zinc/37/00/23/554370023.db2.gz XPJRLMCUXOJODY-GVMLUORFSA-N 0 2 511.559 3.941 40 5 KHBBLN COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4ccc(O)c([N+](=O)[O-])c4)c(=O)n31)c1ccccc1CC2 ZINC000058856466 554370040 /nfs/dbraw/zinc/37/00/40/554370040.db2.gz PXICXJGOVVCKLE-LMSRTUJASA-N 0 2 511.559 3.941 40 5 KHBBLN COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4ccc(O)c([N+](=O)[O-])c4)c(=O)n31)c1ccccc1CC2 ZINC000058856471 554370057 /nfs/dbraw/zinc/37/00/57/554370057.db2.gz PXICXJGOVVCKLE-RISWYLRJSA-N 0 2 511.559 3.941 40 5 KHBBLN COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cc([N+](=O)[O-])ccc5O)c(=O)n42)c2ccccc2CC3)cc1 ZINC000058856684 554370337 /nfs/dbraw/zinc/37/03/37/554370337.db2.gz HXTKGJOMPRYLOT-KMBIYUNPSA-N 0 2 511.559 3.941 40 5 KHBBLN COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cc([N+](=O)[O-])ccc5O)c(=O)n42)c2ccccc2CC3)cc1 ZINC000058856689 554370349 /nfs/dbraw/zinc/37/03/49/554370349.db2.gz HXTKGJOMPRYLOT-GVMLUORFSA-N 0 2 511.559 3.941 40 5 KHBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1ccccc1 ZINC000059603107 554409396 /nfs/dbraw/zinc/40/93/96/554409396.db2.gz LEXHJVIOSOYNCR-HJWRWDBZSA-N 0 2 535.294 3.724 40 5 KHBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1 ZINC000059603482 554409879 /nfs/dbraw/zinc/40/98/79/554409879.db2.gz JTWINKSSYMITOI-KXFIGUGUSA-N 0 2 551.737 3.584 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000059677984 554424050 /nfs/dbraw/zinc/42/40/50/554424050.db2.gz QBCVLLDUBOGTPT-QCHPHUCNSA-N 0 2 507.568 3.536 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000059677986 554424004 /nfs/dbraw/zinc/42/40/04/554424004.db2.gz QBCVLLDUBOGTPT-VZIOXZNFSA-N 0 2 507.568 3.536 40 5 KHBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1ccccc1F ZINC000059749574 554427938 /nfs/dbraw/zinc/42/79/38/554427938.db2.gz LNTYNJFMZRLDOR-SREVYHEPSA-N 0 2 539.257 3.885 40 5 KHBBLN COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000097447301 553758581 /nfs/dbraw/zinc/75/85/81/553758581.db2.gz ZOSFNLCQNWCQIB-LMSRTUJASA-N 0 2 511.559 3.941 40 5 KHBBLN COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000097447302 553758590 /nfs/dbraw/zinc/75/85/90/553758590.db2.gz ZOSFNLCQNWCQIB-RISWYLRJSA-N 0 2 511.559 3.941 40 5 KHBBLN O=c1/c(=C\c2ccc(O)c([N+](=O)[O-])c2)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000103791295 555480915 /nfs/dbraw/zinc/48/09/15/555480915.db2.gz MDKWTSPVBSLCQG-YXDQGSNCSA-N 0 2 526.530 3.841 40 5 KHBBLN O=c1/c(=C\c2ccc(O)c([N+](=O)[O-])c2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000103791301 555481107 /nfs/dbraw/zinc/48/11/07/555481107.db2.gz MDKWTSPVBSLCQG-ITIZVALFSA-N 0 2 526.530 3.841 40 5 KHBBLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccccc1 ZINC000103862494 571367562 /nfs/dbraw/zinc/36/75/62/571367562.db2.gz ILVUSPPKCXWBJQ-GJISQHIDSA-N 0 2 527.558 3.549 40 5 KHBBLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccccc1 ZINC000103862499 571367527 /nfs/dbraw/zinc/36/75/27/571367527.db2.gz ILVUSPPKCXWBJQ-YVVITCHPSA-N 0 2 527.558 3.549 40 5 KHBBLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000103862922 571367654 /nfs/dbraw/zinc/36/76/54/571367654.db2.gz LXMCMQBSESTALT-GJISQHIDSA-N 0 2 527.558 3.549 40 5 KHBBLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1 ZINC000103862927 571367637 /nfs/dbraw/zinc/36/76/37/571367637.db2.gz LXMCMQBSESTALT-YVVITCHPSA-N 0 2 527.558 3.549 40 5 KHBBLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000103863240 571367790 /nfs/dbraw/zinc/36/77/90/571367790.db2.gz BEJNMQIGPOATQW-HZHYMEEXSA-N 0 2 557.584 3.558 40 5 KHBBLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000103863246 571367787 /nfs/dbraw/zinc/36/77/87/571367787.db2.gz BEJNMQIGPOATQW-VFHYMGCCSA-N 0 2 557.584 3.558 40 5 KHBBLN COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cc([N+](=O)[O-])ccc5O)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000104658145 571384545 /nfs/dbraw/zinc/38/45/45/571384545.db2.gz REWUDGOAUWDRCB-CRCYZHLCSA-N 0 2 541.585 3.950 40 5 KHBBLN COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cc([N+](=O)[O-])ccc5O)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000104658151 571384552 /nfs/dbraw/zinc/38/45/52/571384552.db2.gz REWUDGOAUWDRCB-FQKMCRJQSA-N 0 2 541.585 3.950 40 5 KHBBLN COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000104658560 571384627 /nfs/dbraw/zinc/38/46/27/571384627.db2.gz HTDIPPGJCFGNKE-ORVZPOCUSA-N 0 2 541.585 3.950 40 5 KHBBLN COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000104658564 571384672 /nfs/dbraw/zinc/38/46/72/571384672.db2.gz HTDIPPGJCFGNKE-IYVASWNSSA-N 0 2 541.585 3.950 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000105498257 571405739 /nfs/dbraw/zinc/40/57/39/571405739.db2.gz MQKMOUWVAUEKJB-IISPMBILSA-N 0 2 578.828 3.828 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000105498259 571405723 /nfs/dbraw/zinc/40/57/23/571405723.db2.gz MQKMOUWVAUEKJB-VZZQTLFRSA-N 0 2 578.828 3.828 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000105500010 571406281 /nfs/dbraw/zinc/40/62/81/571406281.db2.gz XFXHKXYWMBOZJC-GLSAMTQTSA-N 0 2 545.573 3.574 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000105500013 571406271 /nfs/dbraw/zinc/40/62/71/571406271.db2.gz XFXHKXYWMBOZJC-WDONWYDGSA-N 0 2 545.573 3.574 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000105500322 571406436 /nfs/dbraw/zinc/40/64/36/571406436.db2.gz NQXPNLGUGQGOKS-GLSAMTQTSA-N 0 2 545.573 3.574 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000105500325 571406392 /nfs/dbraw/zinc/40/63/92/571406392.db2.gz NQXPNLGUGQGOKS-WDONWYDGSA-N 0 2 545.573 3.574 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OCC)cc1 ZINC000111494397 571433361 /nfs/dbraw/zinc/43/33/61/571433361.db2.gz HLXXHEPEQKOENL-XQJRBFNUSA-N 0 2 588.436 3.573 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OCC)cc1 ZINC000111494400 571433344 /nfs/dbraw/zinc/43/33/44/571433344.db2.gz HLXXHEPEQKOENL-RZXXJPOTSA-N 0 2 588.436 3.573 40 5 KHBBLN CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3cc(Br)cc([N+](=O)[O-])c3O)sc2=N1 ZINC000164178975 571544443 /nfs/dbraw/zinc/54/44/43/571544443.db2.gz SRWKFMHLIMKPLW-YOURIZNBSA-N 0 2 632.489 3.972 40 5 KHBBLN CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3cc(Br)cc([N+](=O)[O-])c3O)sc2=N1 ZINC000164179101 571544477 /nfs/dbraw/zinc/54/44/77/571544477.db2.gz SRWKFMHLIMKPLW-GSOQPGDSSA-N 0 2 632.489 3.972 40 5 KHBBLN CCOc1cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(Br)c1OC ZINC000408564866 572251063 /nfs/dbraw/zinc/25/10/63/572251063.db2.gz GFAZSSQQGCTELO-FTJYFCJYSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc(Br)c1OC ZINC000408564867 572251097 /nfs/dbraw/zinc/25/10/97/572251097.db2.gz GFAZSSQQGCTELO-GBPFJNKXSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc(Br)c1OC ZINC000408564869 572251079 /nfs/dbraw/zinc/25/10/79/572251079.db2.gz GFAZSSQQGCTELO-ICGULJKJSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(Br)c1OC ZINC000408564870 572251298 /nfs/dbraw/zinc/25/12/98/572251298.db2.gz GFAZSSQQGCTELO-QYAKYFNYSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)c(Br)cc1OC ZINC000408564872 572251336 /nfs/dbraw/zinc/25/13/36/572251336.db2.gz GFVIFZUEVFQDPB-HWLQVEPHSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)c(Br)cc1OC ZINC000408564872 572251334 /nfs/dbraw/zinc/25/13/34/572251334.db2.gz GFVIFZUEVFQDPB-HWLQVEPHSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)c(Br)cc1OC ZINC000408564875 572251235 /nfs/dbraw/zinc/25/12/35/572251235.db2.gz GFVIFZUEVFQDPB-OOIKZJQMSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])c(Br)cc1OC ZINC000408564875 572251233 /nfs/dbraw/zinc/25/12/33/572251233.db2.gz GFVIFZUEVFQDPB-OOIKZJQMSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)c(Br)cc1OC ZINC000408564877 572251267 /nfs/dbraw/zinc/25/12/67/572251267.db2.gz GFVIFZUEVFQDPB-UOAUAQBLSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)c(Br)cc1OC ZINC000408564877 572251263 /nfs/dbraw/zinc/25/12/63/572251263.db2.gz GFVIFZUEVFQDPB-UOAUAQBLSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)c(Br)cc1OC ZINC000408564879 572251232 /nfs/dbraw/zinc/25/12/32/572251232.db2.gz GFVIFZUEVFQDPB-XKPYVIEYSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])c(Br)cc1OC ZINC000408564879 572251229 /nfs/dbraw/zinc/25/12/29/572251229.db2.gz GFVIFZUEVFQDPB-XKPYVIEYSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC ZINC000408564947 572251308 /nfs/dbraw/zinc/25/13/08/572251308.db2.gz GTSPVZKXLIRLCY-FTJYFCJYSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1c(Br)cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408564948 572251217 /nfs/dbraw/zinc/25/12/17/572251217.db2.gz GTSPVZKXLIRLCY-GBPFJNKXSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1c(Br)cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408564949 572251332 /nfs/dbraw/zinc/25/13/32/572251332.db2.gz GTSPVZKXLIRLCY-ICGULJKJSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC ZINC000408564950 572251282 /nfs/dbraw/zinc/25/12/82/572251282.db2.gz GTSPVZKXLIRLCY-QYAKYFNYSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408566135 572253487 /nfs/dbraw/zinc/25/34/87/572253487.db2.gz MZXIKGQFIYVVCI-HWLQVEPHSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc(Br)c([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408566135 572253485 /nfs/dbraw/zinc/25/34/85/572253485.db2.gz MZXIKGQFIYVVCI-HWLQVEPHSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408566136 572253513 /nfs/dbraw/zinc/25/35/13/572253513.db2.gz MZXIKGQFIYVVCI-OOIKZJQMSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc(Br)c([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC ZINC000408566136 572253512 /nfs/dbraw/zinc/25/35/12/572253512.db2.gz MZXIKGQFIYVVCI-OOIKZJQMSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408566137 572253426 /nfs/dbraw/zinc/25/34/26/572253426.db2.gz MZXIKGQFIYVVCI-UOAUAQBLSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc(Br)c([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408566137 572253424 /nfs/dbraw/zinc/25/34/24/572253424.db2.gz MZXIKGQFIYVVCI-UOAUAQBLSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408566139 572253455 /nfs/dbraw/zinc/25/34/55/572253455.db2.gz MZXIKGQFIYVVCI-XKPYVIEYSA-N 0 2 502.365 3.911 40 5 KHBBLN CCOc1cc(Br)c([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC ZINC000408566139 572253453 /nfs/dbraw/zinc/25/34/53/572253453.db2.gz MZXIKGQFIYVVCI-XKPYVIEYSA-N 0 2 502.365 3.911 40 5 KHBBLN COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)c(OC)c1 ZINC000408705917 1066548659 /nfs/dbraw/zinc/54/86/59/1066548659.db2.gz QGYLFECBNHXTHI-UHFFFAOYSA-N 0 2 507.546 3.522 40 5 KHBBLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000408758699 1066568530 /nfs/dbraw/zinc/56/85/30/1066568530.db2.gz PJKCOJARTXFEQF-HZHYMEEXSA-N 0 2 557.584 3.558 40 5 KHBBLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000408758700 1066568548 /nfs/dbraw/zinc/56/85/48/1066568548.db2.gz PJKCOJARTXFEQF-VFHYMGCCSA-N 0 2 557.584 3.558 40 5 KHBBLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000408759400 1066568445 /nfs/dbraw/zinc/56/84/45/1066568445.db2.gz DKHZSAUKCNNFCW-MZANGIHLSA-N 0 2 587.610 3.567 40 5 KHBBLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000408759401 1066568323 /nfs/dbraw/zinc/56/83/23/1066568323.db2.gz DKHZSAUKCNNFCW-QFDNUGPTSA-N 0 2 587.610 3.567 40 5 KHBBLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000408763700 1066210924 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CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000408791231 1066214518 /nfs/dbraw/zinc/21/45/18/1066214518.db2.gz XNRNDYNEMFVDPO-GMPUOFRTSA-N 0 2 545.548 3.689 40 5 KHBBLN CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000408832593 1066589036 /nfs/dbraw/zinc/58/90/36/1066589036.db2.gz UXJJXBBADOSAQS-CFINBHSISA-N 0 2 553.902 3.608 40 5 KHBBLN CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000408832594 1066589015 /nfs/dbraw/zinc/58/90/15/1066589015.db2.gz UXJJXBBADOSAQS-FJJYYWMZSA-N 0 2 553.902 3.608 40 5 KHBBLN CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000408837648 1066593215 /nfs/dbraw/zinc/59/32/15/1066593215.db2.gz KOMFGWXSHORLNZ-CFINBHSISA-N 0 2 553.902 3.608 40 5 KHBBLN CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000408837649 1066593148 /nfs/dbraw/zinc/59/31/48/1066593148.db2.gz KOMFGWXSHORLNZ-FJJYYWMZSA-N 0 2 553.902 3.608 40 5 KHBBLN CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)c([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000408852172 1066595363 /nfs/dbraw/zinc/59/53/63/1066595363.db2.gz JBHXBQFPEJUADP-GTWFGUSFSA-N 0 2 556.600 3.886 40 5 KHBBLN CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)c([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000408852174 1066595250 /nfs/dbraw/zinc/59/52/50/1066595250.db2.gz JBHXBQFPEJUADP-SJJVXOANSA-N 0 2 556.600 3.886 40 5 KHBBLN CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4O)c(=O)n32)cc1 ZINC000408855427 1066594157 /nfs/dbraw/zinc/59/41/57/1066594157.db2.gz MVWYLXQHJTYQNX-GTWFGUSFSA-N 0 2 556.600 3.886 40 5 KHBBLN CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4O)c(=O)n32)cc1 ZINC000408855430 1066594203 /nfs/dbraw/zinc/59/42/03/1066594203.db2.gz MVWYLXQHJTYQNX-SJJVXOANSA-N 0 2 556.600 3.886 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000408874556 1066598126 /nfs/dbraw/zinc/59/81/26/1066598126.db2.gz BRCXZVPSBRNHPO-IGSWSUAKSA-N 0 2 515.547 3.565 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000408874557 1066224787 /nfs/dbraw/zinc/22/47/87/1066224787.db2.gz BRCXZVPSBRNHPO-YMSBRDKKSA-N 0 2 515.547 3.565 40 5 KHBBLN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c1 ZINC000408907804 1066605526 /nfs/dbraw/zinc/60/55/26/1066605526.db2.gz SGJMJPJYHIAONR-UHFFFAOYSA-N 0 2 507.546 3.522 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000408918866 1066230311 /nfs/dbraw/zinc/23/03/11/1066230311.db2.gz PYNFYCIBAIYRAS-IGSWSUAKSA-N 0 2 515.547 3.565 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000408918867 1066613147 /nfs/dbraw/zinc/61/31/47/1066613147.db2.gz PYNFYCIBAIYRAS-YMSBRDKKSA-N 0 2 515.547 3.565 40 5 KHBBLN CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4O)c(=O)n32)cc1 ZINC000408920067 1066612056 /nfs/dbraw/zinc/61/20/56/1066612056.db2.gz GUHWXKNZIUZPEX-AFHVAHMMSA-N 0 2 525.608 3.523 40 5 KHBBLN CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4O)c(=O)n32)cc1 ZINC000408920068 1066611991 /nfs/dbraw/zinc/61/19/91/1066611991.db2.gz GUHWXKNZIUZPEX-ZRELAVNMSA-N 0 2 525.608 3.523 40 5 KHBBLN COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n21 ZINC000408956110 1066634971 /nfs/dbraw/zinc/63/49/71/1066634971.db2.gz YQROPAKAYMSQEK-HSELDNCXSA-N 0 2 588.436 3.572 40 5 KHBBLN COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n21 ZINC000408956111 1066634892 /nfs/dbraw/zinc/63/48/92/1066634892.db2.gz YQROPAKAYMSQEK-OFHGOEMBSA-N 0 2 588.436 3.572 40 5 KHBBLN COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)c([N+](=O)[O-])c4)c(=O)n32)c(OC)c1 ZINC000408978897 1066647187 /nfs/dbraw/zinc/64/71/87/1066647187.db2.gz OHACUYYAXVFPNK-QARYAGPDSA-N 0 2 572.599 3.505 40 5 KHBBLN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)c([N+](=O)[O-])c4)c(=O)n32)c(OC)c1 ZINC000408978898 1066647051 /nfs/dbraw/zinc/64/70/51/1066647051.db2.gz OHACUYYAXVFPNK-ZSJKCPIUSA-N 0 2 572.599 3.505 40 5 KHBBLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000408994999 1066654828 /nfs/dbraw/zinc/65/48/28/1066654828.db2.gz KKIWNZVLMOTCIT-IBYCJETLSA-N 0 2 557.584 3.558 40 5 KHBBLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000408995000 1066654951 /nfs/dbraw/zinc/65/49/51/1066654951.db2.gz KKIWNZVLMOTCIT-OFCKJYIJSA-N 0 2 557.584 3.558 40 5 KHBBLN CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc([N+](=O)[O-])ccc3O)sc2=N1 ZINC000409036376 1066674402 /nfs/dbraw/zinc/67/44/02/1066674402.db2.gz RERPLKHCWXPMIT-NWKGEQBZSA-N 0 2 602.463 3.963 40 5 KHBBLN CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc([N+](=O)[O-])ccc3O)sc2=N1 ZINC000409036377 1066674470 /nfs/dbraw/zinc/67/44/70/1066674470.db2.gz RERPLKHCWXPMIT-YOKWNPFVSA-N 0 2 602.463 3.963 40 5 KHBBLN CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc([N+](=O)[O-])ccc3O)sc2=N1 ZINC000409045368 1066688196 /nfs/dbraw/zinc/68/81/96/1066688196.db2.gz PKOUPCXNXIRXRU-NWKGEQBZSA-N 0 2 558.012 3.854 40 5 KHBBLN CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc([N+](=O)[O-])ccc3O)sc2=N1 ZINC000409045373 1066688175 /nfs/dbraw/zinc/68/81/75/1066688175.db2.gz PKOUPCXNXIRXRU-YOKWNPFVSA-N 0 2 558.012 3.854 40 5 KHBBLN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409083476 1066711626 /nfs/dbraw/zinc/71/16/26/1066711626.db2.gz ATONLOMIHIOVRW-HTCWZNLXSA-N 0 2 572.643 3.879 40 5 KHBBLN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409083477 1066712125 /nfs/dbraw/zinc/71/21/25/1066712125.db2.gz ATONLOMIHIOVRW-WWFXOLRUSA-N 0 2 572.643 3.879 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409084740 1066711149 /nfs/dbraw/zinc/71/11/49/1066711149.db2.gz MUCIKQXMGCOCMW-OVBPWOOMSA-N 0 2 618.462 3.582 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409084746 1066711279 /nfs/dbraw/zinc/71/12/79/1066711279.db2.gz MUCIKQXMGCOCMW-VANJFMAXSA-N 0 2 618.462 3.582 40 5 KHBBLN CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C ZINC000409122605 1066732396 /nfs/dbraw/zinc/73/23/96/1066732396.db2.gz ADQMHOCHOSOKNH-FQEVSTJZSA-N 0 2 543.562 3.678 40 5 KHBBLN CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C ZINC000409122606 1066732821 /nfs/dbraw/zinc/73/28/21/1066732821.db2.gz ADQMHOCHOSOKNH-HXUWFJFHSA-N 0 2 543.562 3.678 40 5 KHBBLN CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)ccc1Cl ZINC000409173198 1066754799 /nfs/dbraw/zinc/75/47/99/1066754799.db2.gz HMQJLOMKULUNEY-CAOOACKPSA-N 0 2 505.892 3.806 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(Br)c3O)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409180920 1066759252 /nfs/dbraw/zinc/75/92/52/1066759252.db2.gz UXRALLGXBFBQNV-HVRVZBDQSA-N 0 2 653.305 3.951 40 5 KHBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(Br)c3O)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409180923 1066759156 /nfs/dbraw/zinc/75/91/56/1066759156.db2.gz UXRALLGXBFBQNV-SCFJZMLDSA-N 0 2 653.305 3.951 40 5 KHBBLN O=C(CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1ccc(I)cc1 ZINC000409338034 1066799267 /nfs/dbraw/zinc/79/92/67/1066799267.db2.gz BUULWOFGKSSQBC-OVCLIPMQSA-N 0 2 525.280 3.580 40 5 KHBBLN