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(c1[n-]n(-c2ccccc2)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2)c1ccc(Br)cc1 ZINC000004292729 552456959 /nfs/dbraw/zinc/45/69/59/552456959.db2.gz ZNHIMTIUPMNVBA-FPOVZHCZSA-N -1 0 519.311 3.974 40 5 KHBBRM COc1cc(/C=C2/NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000008815663 553151634 /nfs/dbraw/zinc/15/16/34/553151634.db2.gz LAHHUAIVNNDIQW-CIAFOILYSA-N -1 0 503.467 3.974 40 5 KHBBRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000008833187 553159794 /nfs/dbraw/zinc/15/97/94/553159794.db2.gz DZUFUQSNSJPNDO-UHFFFAOYSA-N -1 0 511.633 3.900 40 5 KHBBRM O=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000009062392 553205004 /nfs/dbraw/zinc/20/50/04/553205004.db2.gz VPEXROJGFZPOHM-UHFFFAOYSA-N -1 0 510.444 3.606 40 5 KHBBRM CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[n-]c(=O)nc1-2)OC(=O)CCC ZINC000011616633 553339531 /nfs/dbraw/zinc/33/95/31/553339531.db2.gz MJNIWUJSIGSWKK-ZLRJYYBNSA-N -1 0 656.733 3.680 40 5 endogenous,in-man KHBBRM CCCC(=O)OC[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[n-]c(=O)nc1-2)OC(=O)CCC ZINC000011616635 553339525 /nfs/dbraw/zinc/33/95/25/553339525.db2.gz MJNIWUJSIGSWKK-BOYVUMAVSA-N -1 0 656.733 3.680 40 5 endogenous,in-man KHBBRM COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000014275206 553508061 /nfs/dbraw/zinc/50/80/61/553508061.db2.gz PQPOJAANQABMCR-UHFFFAOYSA-N -1 0 505.144 3.961 40 5 KHBBRM COc1cc(/C=C2\NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000015224847 553529102 /nfs/dbraw/zinc/52/91/02/553529102.db2.gz LAHHUAIVNNDIQW-MTJSOVHGSA-N -1 0 503.467 3.974 40 5 KHBBRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000016384496 553561944 /nfs/dbraw/zinc/56/19/44/553561944.db2.gz VISFMOPQQTZIHJ-UHFFFAOYSA-N -1 0 505.677 3.678 40 5 KHBBRM O=C([O-])c1cc(Br)ccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000016385715 553562031 /nfs/dbraw/zinc/56/20/31/553562031.db2.gz HMYTUELORYBHDF-UHFFFAOYSA-N -1 0 503.128 3.945 40 5 KHBBRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000016385725 553562075 /nfs/dbraw/zinc/56/20/75/553562075.db2.gz GSDMCLZZSTXKGF-UHFFFAOYSA-N -1 0 505.677 3.678 40 5 KHBBRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000016385785 553562052 /nfs/dbraw/zinc/56/20/52/553562052.db2.gz RSBVFSGXSDYKEH-UHFFFAOYSA-N -1 0 505.677 3.678 40 5 KHBBRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000016399786 553562422 /nfs/dbraw/zinc/56/24/22/553562422.db2.gz JSLXNCXVGKWVAB-UHFFFAOYSA-N -1 0 503.128 3.945 40 5 KHBBRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016400853 553562621 /nfs/dbraw/zinc/56/26/21/553562621.db2.gz JFRBAXVYXLKCDC-UHFFFAOYSA-N -1 0 503.128 3.945 40 5 KHBBRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-] ZINC000016449272 553565116 /nfs/dbraw/zinc/56/51/16/553565116.db2.gz BVWDGQVIDOOREY-UHFFFAOYSA-N -1 0 503.128 3.945 40 5 KHBBRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)c1 ZINC000020060736 553672448 /nfs/dbraw/zinc/67/24/48/553672448.db2.gz BGVWQRARSXLDLC-UHFFFAOYSA-N -1 0 502.461 3.573 40 5 KHBBRM O=c1[nH]c2c(s1)[C@H](c1cc([N+](=O)[O-])ccc1[O-])[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]1S2 ZINC000029748850 553850055 /nfs/dbraw/zinc/85/00/55/553850055.db2.gz ROPMVOJUVKXNRS-YCPHGPKFSA-N -1 0 534.369 3.609 40 5 KHBBRM O=c1[nH]c2c(s1)[C@@H](c1cc([N+](=O)[O-])ccc1[O-])[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]1S2 ZINC000029748853 553850217 /nfs/dbraw/zinc/85/02/17/553850217.db2.gz ROPMVOJUVKXNRS-DZKIICNBSA-N -1 0 534.369 3.609 40 5 KHBBRM O=C(COc1ccccc1[N+](=O)[O-])NC(=S)Nc1cc(Br)c([O-])c(Br)c1 ZINC000032116367 553864719 /nfs/dbraw/zinc/86/47/19/553864719.db2.gz HBVRDQTVMGNHES-UHFFFAOYSA-N -1 0 505.144 3.717 40 5 KHBBRM COc1ccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)cc1[N+](=O)[O-] ZINC000032116630 553864987 /nfs/dbraw/zinc/86/49/87/553864987.db2.gz KTHZNSPQUTUVGQ-UHFFFAOYSA-N -1 0 505.144 3.961 40 5 KHBBRM O=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)Nc1cc(Br)c([O-])c(Br)c1 ZINC000032116782 553865353 /nfs/dbraw/zinc/86/53/53/553865353.db2.gz KUGNJJPTTGYNMZ-UHFFFAOYSA-N -1 0 505.144 3.717 40 5 KHBBRM Cc1cc(Br)c(NC(=O)COc2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])cc2)cc1C ZINC000032689390 553873210 /nfs/dbraw/zinc/87/32/10/553873210.db2.gz DBSXJCVCVDBWRT-YVMONPNESA-N -1 0 515.320 3.951 40 5 KHBBRM 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 554274196 /nfs/dbraw/zinc/27/41/96/554274196.db2.gz DLZBOMAVOTWHBN-QCHPHUCNSA-N -1 0 507.568 3.536 40 5 KHBBRM 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 554274203 /nfs/dbraw/zinc/27/42/03/554274203.db2.gz DLZBOMAVOTWHBN-VZIOXZNFSA-N -1 0 507.568 3.536 40 5 KHBBRM O=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000039760143 554280311 /nfs/dbraw/zinc/28/03/11/554280311.db2.gz BCOBSXCDFKDQKG-UHFFFAOYSA-N -1 0 510.444 3.606 40 5 KHBBRM O=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000039763788 554280681 /nfs/dbraw/zinc/28/06/81/554280681.db2.gz TVBHQUNSTOJZDQ-UHFFFAOYSA-N -1 0 510.444 3.606 40 5 KHBBRM COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4cc([N+](=O)[O-])ccc4[O-])c(=O)n31)c1ccccc1CC2 ZINC000058856243 554370043 /nfs/dbraw/zinc/37/00/43/554370043.db2.gz XPJRLMCUXOJODY-KMBIYUNPSA-N -1 0 511.559 3.941 40 5 KHBBRM COc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4cc([N+](=O)[O-])ccc4[O-])c(=O)n31)c1ccccc1CC2 ZINC000058856249 554370020 /nfs/dbraw/zinc/37/00/20/554370020.db2.gz XPJRLMCUXOJODY-GVMLUORFSA-N -1 0 511.559 3.941 40 5 KHBBRM COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4ccc([O-])c([N+](=O)[O-])c4)c(=O)n31)c1ccccc1CC2 ZINC000058856466 554370037 /nfs/dbraw/zinc/37/00/37/554370037.db2.gz PXICXJGOVVCKLE-LMSRTUJASA-N -1 0 511.559 3.941 40 5 KHBBRM COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4ccc([O-])c([N+](=O)[O-])c4)c(=O)n31)c1ccccc1CC2 ZINC000058856471 554370053 /nfs/dbraw/zinc/37/00/53/554370053.db2.gz PXICXJGOVVCKLE-RISWYLRJSA-N -1 0 511.559 3.941 40 5 KHBBRM COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cc([N+](=O)[O-])ccc5[O-])c(=O)n42)c2ccccc2CC3)cc1 ZINC000058856684 554370333 /nfs/dbraw/zinc/37/03/33/554370333.db2.gz HXTKGJOMPRYLOT-KMBIYUNPSA-N -1 0 511.559 3.941 40 5 KHBBRM COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cc([N+](=O)[O-])ccc5[O-])c(=O)n42)c2ccccc2CC3)cc1 ZINC000058856689 554370347 /nfs/dbraw/zinc/37/03/47/554370347.db2.gz HXTKGJOMPRYLOT-GVMLUORFSA-N -1 0 511.559 3.941 40 5 KHBBRM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1ccccc1 ZINC000059603107 554409393 /nfs/dbraw/zinc/40/93/93/554409393.db2.gz LEXHJVIOSOYNCR-HJWRWDBZSA-N -1 0 535.294 3.724 40 5 KHBBRM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1 ZINC000059603482 554409878 /nfs/dbraw/zinc/40/98/78/554409878.db2.gz JTWINKSSYMITOI-KXFIGUGUSA-N -1 0 551.737 3.584 40 5 KHBBRM O=[N+]([O-])c1ccc(N(CCO)S(=O)(=O)c2ccc(Cl)cc2)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000059663341 554421546 /nfs/dbraw/zinc/42/15/46/554421546.db2.gz JPZHZCZCTGJQJK-UHFFFAOYSA-N -1 0 546.410 3.890 40 5 KHBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000059677984 554424047 /nfs/dbraw/zinc/42/40/47/554424047.db2.gz QBCVLLDUBOGTPT-QCHPHUCNSA-N -1 0 507.568 3.536 40 5 KHBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000059677986 554424001 /nfs/dbraw/zinc/42/40/01/554424001.db2.gz QBCVLLDUBOGTPT-VZIOXZNFSA-N -1 0 507.568 3.536 40 5 KHBBRM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1ccccc1F ZINC000059749574 554427933 /nfs/dbraw/zinc/42/79/33/554427933.db2.gz LNTYNJFMZRLDOR-SREVYHEPSA-N -1 0 539.257 3.885 40 5 KHBBRM O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000059923513 554473521 /nfs/dbraw/zinc/47/35/21/554473521.db2.gz MDVVYIQFCSGTPF-UHFFFAOYSA-N -1 0 567.605 3.625 40 5 KHBBRM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000060028355 554492553 /nfs/dbraw/zinc/49/25/53/554492553.db2.gz JLPKNRYMWNWSPH-UHFFFAOYSA-N -1 0 611.658 3.942 40 5 KHBBRM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000060028580 554493735 /nfs/dbraw/zinc/49/37/35/554493735.db2.gz URRLSPDXOGGXAM-UHFFFAOYSA-N -1 0 611.658 3.942 40 5 KHBBRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000060028609 554494055 /nfs/dbraw/zinc/49/40/55/554494055.db2.gz DYEVHUVGUBWEHB-UHFFFAOYSA-N -1 0 596.647 3.636 40 5 KHBBRM O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000060028789 554495698 /nfs/dbraw/zinc/49/56/98/554495698.db2.gz UQBODEPTIBIESG-UHFFFAOYSA-N -1 0 567.605 3.625 40 5 KHBBRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000060059954 554498227 /nfs/dbraw/zinc/49/82/27/554498227.db2.gz CYRGGIZDFGEFBR-UHFFFAOYSA-N -1 0 596.647 3.636 40 5 KHBBRM COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc([O-])c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000097447301 553758572 /nfs/dbraw/zinc/75/85/72/553758572.db2.gz ZOSFNLCQNWCQIB-LMSRTUJASA-N -1 0 511.559 3.941 40 5 KHBBRM COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc([O-])c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000097447302 553758587 /nfs/dbraw/zinc/75/85/87/553758587.db2.gz ZOSFNLCQNWCQIB-RISWYLRJSA-N -1 0 511.559 3.941 40 5 KHBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097959345 553862883 /nfs/dbraw/zinc/86/28/83/553862883.db2.gz CSPYZJPYMMHLHI-HVCNVCAESA-N -1 0 557.954 3.919 40 5 KHBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097959346 553862952 /nfs/dbraw/zinc/86/29/52/553862952.db2.gz CSPYZJPYMMHLHI-VJTSUQJLSA-N -1 0 557.954 3.919 40 5 KHBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3c(F)c(F)cc(F)c3F)c(=O)c1=2)N1N=C(c2ccccc2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097959354 553862898 /nfs/dbraw/zinc/86/28/98/553862898.db2.gz IFOHPAZUEJTUSB-QXWFJRNPSA-N -1 0 595.469 3.822 40 5 KHBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3c(F)c(F)cc(F)c3F)c(=O)c1=2)N1N=C(c2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097959355 553862936 /nfs/dbraw/zinc/86/29/36/553862936.db2.gz IFOHPAZUEJTUSB-VPHKFGTKSA-N -1 0 595.469 3.822 40 5 KHBBRM COc1ccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])cc1[N+](=O)[O-] ZINC000100007527 554178733 /nfs/dbraw/zinc/17/87/33/554178733.db2.gz OHJXDGXEWSTMGE-UHFFFAOYSA-N -1 0 533.154 3.953 40 5 KHBBRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000100007759 554179065 /nfs/dbraw/zinc/17/90/65/554179065.db2.gz SMWXJZAIGTWBEJ-UHFFFAOYSA-N -1 0 550.128 3.787 40 5 KHBBRM O=C([O-])c1cc(I)cc(I)c1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-] ZINC000100007858 554179090 /nfs/dbraw/zinc/17/90/90/554179090.db2.gz AWQZEFSMHSDNFI-UHFFFAOYSA-N -1 0 597.128 3.629 40 5 KHBBRM O=C([O-])c1cc(I)cc(I)c1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000100008030 554179344 /nfs/dbraw/zinc/17/93/44/554179344.db2.gz RSZFWBLLJSQPTA-UHFFFAOYSA-N -1 0 597.128 3.629 40 5 KHBBRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000100008412 554179821 /nfs/dbraw/zinc/17/98/21/554179821.db2.gz BWJZKJNNQQNKRQ-UHFFFAOYSA-N -1 0 533.154 3.710 40 5 KHBBRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100008416 554179805 /nfs/dbraw/zinc/17/98/05/554179805.db2.gz MAVUZQWVWYYPTG-UHFFFAOYSA-N -1 0 548.125 3.853 40 5 KHBBRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)COc1ccccc1[N+](=O)[O-] ZINC000100009081 554180632 /nfs/dbraw/zinc/18/06/32/554180632.db2.gz IGGGZRNGADFWOU-UHFFFAOYSA-N -1 0 533.154 3.710 40 5 KHBBRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100311367 554301018 /nfs/dbraw/zinc/30/10/18/554301018.db2.gz YXNZNQAJIVAXAO-UHFFFAOYSA-N -1 0 520.115 3.860 40 5 KHBBRM O=C(c1[n-]n(-c2ccccc2)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2)c1ccc(Br)cc1 ZINC000100354590 554334021 /nfs/dbraw/zinc/33/40/21/554334021.db2.gz ZNHIMTIUPMNVBA-TZIWHRDSSA-N -1 0 519.311 3.974 40 5 KHBBRM O=C(c1[n-]n(-c2ccccc2)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2)c1ccc(Br)cc1 ZINC000100354592 554333961 /nfs/dbraw/zinc/33/39/61/554333961.db2.gz ZNHIMTIUPMNVBA-CTNGQTDRSA-N -1 0 519.311 3.974 40 5 KHBBRM O=C(c1[n-]n(-c2ccccc2)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2)c1ccc(Br)cc1 ZINC000100354595 554333926 /nfs/dbraw/zinc/33/39/26/554333926.db2.gz ZNHIMTIUPMNVBA-PZJWPPBQSA-N -1 0 519.311 3.974 40 5 KHBBRM COc1ccc(S(=O)(=O)NCC(=O)OCc2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 ZINC000100391406 554367042 /nfs/dbraw/zinc/36/70/42/554367042.db2.gz AEZFVXIOFVSDAB-UHFFFAOYSA-N -1 0 551.917 3.979 40 5 KHBBRM O=c1[nH]c2c(s1)[C@@H](c1cc([N+](=O)[O-])ccc1[O-])[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]1S2 ZINC000100843627 554490574 /nfs/dbraw/zinc/49/05/74/554490574.db2.gz ROPMVOJUVKXNRS-LZWOXQAQSA-N -1 0 534.369 3.609 40 5 KHBBRM O=c1[nH]c2c(s1)[C@H](c1cc([N+](=O)[O-])ccc1[O-])[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]1S2 ZINC000100843630 554490569 /nfs/dbraw/zinc/49/05/69/554490569.db2.gz ROPMVOJUVKXNRS-FMKPAKJESA-N -1 0 534.369 3.609 40 5 KHBBRM O=C([O-])c1cc(I)cc(I)c1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000100948005 554536466 /nfs/dbraw/zinc/53/64/66/554536466.db2.gz USCYHGAEQFMMDB-UHFFFAOYSA-N -1 0 597.128 3.629 40 5 KHBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Cl)cc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102830802 555078420 /nfs/dbraw/zinc/07/84/20/555078420.db2.gz 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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 1066593139 /nfs/dbraw/zinc/59/31/39/1066593139.db2.gz KOMFGWXSHORLNZ-FJJYYWMZSA-N -1 0 553.902 3.608 40 5 KHBBRM CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000408837973 1066592687 /nfs/dbraw/zinc/59/26/87/1066592687.db2.gz PZRXGOHSSMDTRQ-KCPLEYNQSA-N -1 0 598.899 3.516 40 5 KHBBRM CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000408837975 1066592637 /nfs/dbraw/zinc/59/26/37/1066592637.db2.gz PZRXGOHSSMDTRQ-XYMPBJBSSA-N -1 0 598.899 3.516 40 5 KHBBRM O=c1/c(=C\c2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2)sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000408841496 1066592275 /nfs/dbraw/zinc/59/22/75/1066592275.db2.gz JJYCKDSKATVZDT-FNUHDPNESA-N -1 0 532.559 3.902 40 5 KHBBRM O=c1/c(=C\c2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 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CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 ZINC000408921423 1066611487 /nfs/dbraw/zinc/61/14/87/1066611487.db2.gz BZDHTPFJNOZHGN-BFHGZXLWSA-N -1 0 653.305 3.946 40 5 KHBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 ZINC000408921430 1066611492 /nfs/dbraw/zinc/61/14/92/1066611492.db2.gz BZDHTPFJNOZHGN-FUJWGRRUSA-N -1 0 653.305 3.946 40 5 KHBBRM CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(=O)/c(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000408925471 1066609610 /nfs/dbraw/zinc/60/96/10/1066609610.db2.gz LHOYOTFAGMRIIH-AFHVAHMMSA-N -1 0 602.463 3.963 40 5 KHBBRM CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(=O)/c(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000408925473 1066231114 /nfs/dbraw/zinc/23/11/14/1066231114.db2.gz LHOYOTFAGMRIIH-ZRELAVNMSA-N -1 0 602.463 3.963 40 5 KHBBRM CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(=O)/c(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000408926245 1066608951 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CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409101443 1066720905 /nfs/dbraw/zinc/72/09/05/1066720905.db2.gz YGAVMAUYFMOYMC-ZKZBLMLZSA-N -1 0 617.640 3.787 40 5 KHBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3[O-])c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409108640 1066731164 /nfs/dbraw/zinc/73/11/64/1066731164.db2.gz XVMSXBZDJMGBCQ-KLKBWYFJSA-N -1 0 602.669 3.888 40 5 KHBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3[O-])c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409108641 1066731204 /nfs/dbraw/zinc/73/12/04/1066731204.db2.gz XVMSXBZDJMGBCQ-LKWZWFHSSA-N -1 0 602.669 3.888 40 5 KHBBRM CCn1c(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)nnc1[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C ZINC000409122605 1066732375 /nfs/dbraw/zinc/73/23/75/1066732375.db2.gz ADQMHOCHOSOKNH-FQEVSTJZSA-N -1 0 543.562 3.678 40 5 KHBBRM CCn1c(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)nnc1[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C 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COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1 ZINC000409135985 1066736825 /nfs/dbraw/zinc/73/68/25/1066736825.db2.gz XAUATYDKLXZJDJ-LZYBPNLTSA-N -1 0 570.317 3.908 40 5 KHBBRM O=C([O-])CN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C1=O ZINC000409143348 1066739791 /nfs/dbraw/zinc/73/97/91/1066739791.db2.gz LWUKBFBPZINZTE-LZYBPNLTSA-N -1 0 540.291 3.899 40 5 KHBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c([O-])c(I)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409143784 1066739920 /nfs/dbraw/zinc/73/99/20/1066739920.db2.gz HVSHAQHOCWAWGS-KHVWPYCOSA-N -1 0 731.306 3.930 40 5 KHBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c([O-])c(I)c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409143786 1066739764 /nfs/dbraw/zinc/73/97/64/1066739764.db2.gz HVSHAQHOCWAWGS-KYSILRCISA-N -1 0 731.306 3.930 40 5 KHBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000409149472 1066747515 /nfs/dbraw/zinc/74/75/15/1066747515.db2.gz HEENJZQWFYRWIR-JGTYQCAFSA-N -1 0 545.573 3.574 40 5 KHBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000409149473 1066747650 /nfs/dbraw/zinc/74/76/50/1066747650.db2.gz HEENJZQWFYRWIR-LYRGBEMXSA-N -1 0 545.573 3.574 40 5 KHBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409150052 1066268043 /nfs/dbraw/zinc/26/80/43/1066268043.db2.gz ZDVFXRZPCMIDEW-AQIZGWBQSA-N -1 0 573.583 3.973 40 5 KHBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409150053 1066747190 /nfs/dbraw/zinc/74/71/90/1066747190.db2.gz ZDVFXRZPCMIDEW-ZDGAQAAHSA-N -1 0 573.583 3.973 40 5 KHBBRM CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)C2=O)ccc1Cl ZINC000409150294 1066747142 /nfs/dbraw/zinc/74/71/42/1066747142.db2.gz AVAOUVZHNAVPFL-CAOOACKPSA-N -1 0 535.918 3.814 40 5 KHBBRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409159564 1066751312 /nfs/dbraw/zinc/75/13/12/1066751312.db2.gz NPLXIAVSWXJFNN-IUXPMGMMSA-N -1 0 535.918 3.814 40 5 KHBBRM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409160740 1066750421 /nfs/dbraw/zinc/75/04/21/1066750421.db2.gz ZECOCJKZSPFCEU-OVCLIPMQSA-N -1 0 508.306 3.747 40 5 KHBBRM CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C2=O)ccc1Cl ZINC000409173198 1066754787 /nfs/dbraw/zinc/75/47/87/1066754787.db2.gz HMQJLOMKULUNEY-CAOOACKPSA-N -1 0 505.892 3.806 40 5 KHBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409180564 1066759180 /nfs/dbraw/zinc/75/91/80/1066759180.db2.gz ZZOOAEUQOKDHRZ-AQIZGWBQSA-N -1 0 573.583 3.973 40 5 KHBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409180566 1066759293 /nfs/dbraw/zinc/75/92/93/1066759293.db2.gz ZZOOAEUQOKDHRZ-ZDGAQAAHSA-N -1 0 573.583 3.973 40 5 KHBBRM 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 1066759247 /nfs/dbraw/zinc/75/92/47/1066759247.db2.gz UXRALLGXBFBQNV-HVRVZBDQSA-N -1 0 653.305 3.951 40 5 KHBBRM 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 1066759146 /nfs/dbraw/zinc/75/91/46/1066759146.db2.gz UXRALLGXBFBQNV-SCFJZMLDSA-N -1 0 653.305 3.951 40 5 KHBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409182694 1066758745 /nfs/dbraw/zinc/75/87/45/1066758745.db2.gz NQBSUGHSZZTYNP-AQIZGWBQSA-N -1 0 573.583 3.973 40 5 KHBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409182695 1066758692 /nfs/dbraw/zinc/75/86/92/1066758692.db2.gz NQBSUGHSZZTYNP-ZDGAQAAHSA-N -1 0 573.583 3.973 40 5 KHBBRM O=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(I)c2[O-])C1=O)Nc1cccc(F)c1 ZINC000409228433 1066770894 /nfs/dbraw/zinc/77/08/94/1066770894.db2.gz ACNIULXHGLZSLW-LHHJGKSTSA-N -1 0 543.270 3.719 40 5 KHBBRM COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)C2=O)cc1 ZINC000409243121 1066773176 /nfs/dbraw/zinc/77/31/76/1066773176.db2.gz YSHHIHYQROUDRG-OVCLIPMQSA-N -1 0 508.306 3.747 40 5 KHBBRM COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])cc(I)c3[O-])C2=O)cc1 ZINC000409245156 1066274515 /nfs/dbraw/zinc/27/45/15/1066274515.db2.gz ODGQEALGFCLJMH-VIZOYTHASA-N -1 0 555.306 3.589 40 5 KHBBRM COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])C2=O)cc1 ZINC000409249555 1066274625 /nfs/dbraw/zinc/27/46/25/1066274625.db2.gz JTCVFRRRULGZNF-VIZOYTHASA-N -1 0 508.306 3.747 40 5 KHBBRM O=C([O-])COc1ccc(Br)cc1C=C1SC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000409269311 1066782967 /nfs/dbraw/zinc/78/29/67/1066782967.db2.gz BBDJZCJRRUIVGF-CAOOACKPSA-N -1 0 521.301 3.740 40 5 KHBBRM CCOc1c(I)cc(I)cc1C=Cc1[nH]c(=O)[n-]c(=O)c1[N+](=O)[O-] ZINC000409312368 1066279547 /nfs/dbraw/zinc/27/95/47/1066279547.db2.gz LCIWPUWTYUSGMU-ARJAWSKDSA-N -1 0 555.066 3.574 40 5 KHBBRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409328294 1066796787 /nfs/dbraw/zinc/79/67/87/1066796787.db2.gz RNJXCCCITHBLJO-SXGWCWSVSA-N -1 0 569.333 3.979 40 5 KHBBRM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409331708 1066796319 /nfs/dbraw/zinc/79/63/19/1066796319.db2.gz PBKNOUBGJMVISE-OVCLIPMQSA-N -1 0 555.306 3.589 40 5 KHBBRM O=C(CN1C(=O)S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C1=O)Nc1ccc(I)cc1 ZINC000409338034 1066799253 /nfs/dbraw/zinc/79/92/53/1066799253.db2.gz BUULWOFGKSSQBC-OVCLIPMQSA-N -1 0 525.280 3.580 40 5 KHBBRM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409344284 1066798222 /nfs/dbraw/zinc/79/82/22/1066798222.db2.gz IRVUESHVLZFNTN-OVCLIPMQSA-N -1 0 508.306 3.747 40 5 KHBBRM CCOc1c(I)cc(I)cc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1 ZINC000409351244 1066802101 /nfs/dbraw/zinc/80/21/01/1066802101.db2.gz ZXNSFBOACREGPL-ARJAWSKDSA-N -1 0 555.066 3.574 40 5 KHBBRM Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1 ZINC000409375057 1066809334 /nfs/dbraw/zinc/80/93/34/1066809334.db2.gz DVTFUFDXYWMQMI-DHIUTWEWSA-N -1 0 520.494 3.994 40 5 KHBBRM Cc1ccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1 ZINC000409375058 1066809147 /nfs/dbraw/zinc/80/91/47/1066809147.db2.gz DVTFUFDXYWMQMI-GOTSBHOMSA-N -1 0 520.494 3.994 40 5 KHBBRM Cc1ccc(C(=O)O[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@H](OC(=O)c2ccc(C)cc2)C(=O)[O-])cc1 ZINC000409375059 1066809311 /nfs/dbraw/zinc/80/93/11/1066809311.db2.gz DVTFUFDXYWMQMI-PKTZIBPZSA-N -1 0 520.494 3.994 40 5 KHBBRM Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1 ZINC000409375060 1066809933 /nfs/dbraw/zinc/80/99/33/1066809933.db2.gz DVTFUFDXYWMQMI-XZOQPEGZSA-N -1 0 520.494 3.994 40 5 KHBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1cccc(C)c1)[C@@H](OC(=O)c1cccc(C)c1)C(=O)[O-] ZINC000409375257 1066809304 /nfs/dbraw/zinc/80/93/04/1066809304.db2.gz HZJKKZQHMXIJEH-DHIUTWEWSA-N -1 0 536.493 3.695 40 5 KHBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1cccc(C)c1)[C@H](OC(=O)c1cccc(C)c1)C(=O)[O-] ZINC000409375258 1066809258 /nfs/dbraw/zinc/80/92/58/1066809258.db2.gz HZJKKZQHMXIJEH-GOTSBHOMSA-N -1 0 536.493 3.695 40 5 KHBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1cccc(C)c1)[C@H](OC(=O)c1cccc(C)c1)C(=O)[O-] ZINC000409375259 1066283467 /nfs/dbraw/zinc/28/34/67/1066283467.db2.gz HZJKKZQHMXIJEH-PKTZIBPZSA-N -1 0 536.493 3.695 40 5 KHBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1cccc(C)c1)[C@@H](OC(=O)c1cccc(C)c1)C(=O)[O-] ZINC000409375260 1066809236 /nfs/dbraw/zinc/80/92/36/1066809236.db2.gz HZJKKZQHMXIJEH-XZOQPEGZSA-N -1 0 536.493 3.695 40 5 KHBBRM Cc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)c1 ZINC000409377945 1066813366 /nfs/dbraw/zinc/81/33/66/1066813366.db2.gz KWDHZSCTGVZZJP-DHIUTWEWSA-N -1 0 520.494 3.994 40 5 KHBBRM Cc1cccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)c1 ZINC000409377946 1066813404 /nfs/dbraw/zinc/81/34/04/1066813404.db2.gz KWDHZSCTGVZZJP-GOTSBHOMSA-N -1 0 520.494 3.994 40 5 KHBBRM Cc1cccc(C(=O)O[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@H](OC(=O)c2cccc(C)c2)C(=O)[O-])c1 ZINC000409377947 1066284286 /nfs/dbraw/zinc/28/42/86/1066284286.db2.gz KWDHZSCTGVZZJP-PKTZIBPZSA-N -1 0 520.494 3.994 40 5 KHBBRM Cc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)c1 ZINC000409377948 1066813371 /nfs/dbraw/zinc/81/33/71/1066813371.db2.gz KWDHZSCTGVZZJP-XZOQPEGZSA-N -1 0 520.494 3.994 40 5 KHBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1ccc(C)cc1)[C@@H](OC(=O)c1ccc(C)cc1)C(=O)[O-] ZINC000409380581 1066819745 /nfs/dbraw/zinc/81/97/45/1066819745.db2.gz NXNCSTBRIHDWTE-DHIUTWEWSA-N -1 0 536.493 3.695 40 5 KHBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1ccc(C)cc1)[C@H](OC(=O)c1ccc(C)cc1)C(=O)[O-] ZINC000409380582 1066819775 /nfs/dbraw/zinc/81/97/75/1066819775.db2.gz NXNCSTBRIHDWTE-GOTSBHOMSA-N -1 0 536.493 3.695 40 5 KHBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1ccc(C)cc1)[C@H](OC(=O)c1ccc(C)cc1)C(=O)[O-] ZINC000409380583 1066820262 /nfs/dbraw/zinc/82/02/62/1066820262.db2.gz NXNCSTBRIHDWTE-PKTZIBPZSA-N -1 0 536.493 3.695 40 5 KHBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1ccc(C)cc1)[C@@H](OC(=O)c1ccc(C)cc1)C(=O)[O-] ZINC000409380584 1066820295 /nfs/dbraw/zinc/82/02/95/1066820295.db2.gz NXNCSTBRIHDWTE-XZOQPEGZSA-N -1 0 536.493 3.695 40 5 KHBBRM Cc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000409381067 1066819765 /nfs/dbraw/zinc/81/97/65/1066819765.db2.gz DPLSEZOYHSTTLB-FCHUYYIVSA-N -1 0 506.467 3.686 40 5 KHBBRM Cc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000409381070 1066819779 /nfs/dbraw/zinc/81/97/79/1066819779.db2.gz DPLSEZOYHSTTLB-FGZHOGPDSA-N -1 0 506.467 3.686 40 5 KHBBRM Cc1cccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000409381072 1066819806 /nfs/dbraw/zinc/81/98/06/1066819806.db2.gz DPLSEZOYHSTTLB-VXKWHMMOSA-N -1 0 506.467 3.686 40 5 KHBBRM Cc1cccc(C(=O)O[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)[O-])c1 ZINC000409381074 1066819772 /nfs/dbraw/zinc/81/97/72/1066819772.db2.gz DPLSEZOYHSTTLB-YADHBBJMSA-N -1 0 506.467 3.686 40 5 KHBBRM O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])cc(I)c2[O-])C1=O)N1CCc2ccccc2C1 ZINC000409384611 1066816892 /nfs/dbraw/zinc/81/68/92/1066816892.db2.gz DLGKIQPBHKMUHP-IUXPMGMMSA-N -1 0 565.345 3.526 40 5 KHBBRM O=C(CN1C(=O)S/C(=C\c2cc(Br)c([O-])c([N+](=O)[O-])c2)C1=O)N1CCc2ccccc2C1 ZINC000409384681 1066816320 /nfs/dbraw/zinc/81/63/20/1066816320.db2.gz FDNDEXBHMQQHMU-MFOYZWKCSA-N -1 0 518.345 3.684 40 5 KHBBRM Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000409385697 1066815708 /nfs/dbraw/zinc/81/57/08/1066815708.db2.gz JNULULNGRBXSHJ-FCHUYYIVSA-N -1 0 506.467 3.686 40 5 KHBBRM Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000409385699 1066815750 /nfs/dbraw/zinc/81/57/50/1066815750.db2.gz JNULULNGRBXSHJ-FGZHOGPDSA-N -1 0 506.467 3.686 40 5 KHBBRM Cc1ccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000409385701 1066284057 /nfs/dbraw/zinc/28/40/57/1066284057.db2.gz JNULULNGRBXSHJ-VXKWHMMOSA-N -1 0 506.467 3.686 40 5 KHBBRM Cc1ccc(C(=O)O[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](OC(=O)c2ccc(C)cc2)C(=O)[O-])cc1 ZINC000409385703 1066815710 /nfs/dbraw/zinc/81/57/10/1066815710.db2.gz JNULULNGRBXSHJ-YADHBBJMSA-N -1 0 506.467 3.686 40 5 KHBBRM O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])C1=O)N1CCc2ccccc2C1 ZINC000409386402 1066814495 /nfs/dbraw/zinc/81/44/95/1066814495.db2.gz LDPYSEQLPVSWOM-IUXPMGMMSA-N -1 0 518.345 3.684 40 5 KHBBRM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccccc1I ZINC000409387491 1066825027 /nfs/dbraw/zinc/82/50/27/1066825027.db2.gz ITEPVSTWSFSFQD-SOFGYWHQSA-N -1 0 535.250 3.799 40 5 KHBBRM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1ccccn1 ZINC000409387541 1066825118 /nfs/dbraw/zinc/82/51/18/1066825118.db2.gz IYTUYHOSCZUYPE-AATRIKPKSA-N -1 0 522.255 3.554 40 5 KHBBRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])cc(I)c3[O-])C2=O)o1 ZINC000409387969 1066824509 /nfs/dbraw/zinc/82/45/09/1066824509.db2.gz ZHBZVESQGVEXHP-WLRTZDKTSA-N -1 0 530.252 3.521 40 5 KHBBRM O=C(Oc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1)c1ccccc1I ZINC000409388085 1066285013 /nfs/dbraw/zinc/28/50/13/1066285013.db2.gz KCZOIKGAWPLAAJ-JXMROGBWSA-N -1 0 505.224 3.790 40 5 KHBBRM O=C(Oc1cccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c1)c1ccccc1I ZINC000409390946 1066821980 /nfs/dbraw/zinc/82/19/80/1066821980.db2.gz WOBQEVCLRKRQNW-CMDGGOBGSA-N -1 0 505.224 3.790 40 5 KHBBRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c([N+](=O)[O-])c3)C2=O)o1 ZINC000409399449 1066827759 /nfs/dbraw/zinc/82/77/59/1066827759.db2.gz IVOJGDHMKXEVED-NVMNQCDNSA-N -1 0 555.883 3.998 40 5 KHBBRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3OCc3ccc(C(=O)[O-])cc3)C2=O)o1 ZINC000409399567 1066827383 /nfs/dbraw/zinc/82/73/83/1066827383.db2.gz KBNHEIWLOBVZMO-NVMNQCDNSA-N -1 0 555.883 3.998 40 5 KHBBRM COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc([N+](=O)[O-])c3OCc3cccc(C(=O)[O-])c3)C2=O)o1 ZINC000409400716 1066833528 /nfs/dbraw/zinc/83/35/28/1066833528.db2.gz QHYYVNZQGVHGFP-NVMNQCDNSA-N -1 0 555.883 3.998 40 5 KHBBRM CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1OCc1cccc(C(=O)[O-])c1 ZINC000409400729 1066834035 /nfs/dbraw/zinc/83/40/35/1066834035.db2.gz QJVIOKXROLTXCC-GRSHGNNSSA-N -1 0 565.491 3.743 40 5 KHBBRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c([N+](=O)[O-])c3)C2=O)o1 ZINC000409401339 1066829931 /nfs/dbraw/zinc/82/99/31/1066829931.db2.gz SOZRBRDNVIORLN-NVMNQCDNSA-N -1 0 555.883 3.998 40 5 KHBBRM CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1OCc1ccc(C(=O)[O-])cc1 ZINC000409402089 1066832523 /nfs/dbraw/zinc/83/25/23/1066832523.db2.gz VETYTGBSUDWALA-GRSHGNNSSA-N -1 0 565.491 3.743 40 5 KHBBRM CCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000585265177 1066299252 /nfs/dbraw/zinc/29/92/52/1066299252.db2.gz AYDLPOKMZKRHGN-UHFFFAOYSA-N -1 0 523.615 3.915 40 5 KHBBRM COc1ccc(Cc2nc(N(C)CCc3ccccc3)ncc2C(=O)[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000585265285 1066299138 /nfs/dbraw/zinc/29/91/38/1066299138.db2.gz GSOSUADFLONQTB-UHFFFAOYSA-N -1 0 561.620 3.782 40 5 KHBBRM CCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000585265311 1066299146 /nfs/dbraw/zinc/29/91/46/1066299146.db2.gz IKWJHZUBBSAYQI-UHFFFAOYSA-N -1 0 523.615 3.915 40 5 KHBBRM COc1cccc(CCc2nc(N3CCc4ccccc4CC3)ncc2C(=O)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000585265480 1066299216 /nfs/dbraw/zinc/29/92/16/1066299216.db2.gz MWGJJPCUTLVPKU-UHFFFAOYSA-N -1 0 587.658 3.903 40 5 KHBBRM CN(CCc1ccccc1)c1ncc(C(=O)[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(CC2CCCC2)n1 ZINC000585265509 1066299074 /nfs/dbraw/zinc/29/90/74/1066299074.db2.gz NLLXKMCEWOSGNJ-UHFFFAOYSA-N -1 0 523.615 3.915 40 5 KHBBRM Cc1cccc(Cc2nc(N3CCc4ccccc4C3)ncc2C(=O)[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000585265661 1066299305 /nfs/dbraw/zinc/29/93/05/1066299305.db2.gz NZDVXGPCEVZSPK-UHFFFAOYSA-N -1 0 543.605 3.965 40 5 KHBBRM Cc1cccc(Cc2nc(N3CCc4ccccc4C3)ncc2C(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000585265674 1066299176 /nfs/dbraw/zinc/29/91/76/1066299176.db2.gz OHXPWEYNIZSNIQ-UHFFFAOYSA-N -1 0 543.605 3.965 40 5 KHBBRM COc1cccc(CCc2nc(N(C)CCc3ccccc3)ncc2C(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000585265680 1066299108 /nfs/dbraw/zinc/29/91/08/1066299108.db2.gz OKLYJRRJDRPLSP-UHFFFAOYSA-N -1 0 575.647 3.976 40 5 KHBBRM COc1cccc(CCc2nc(N3CCc4ccccc4CC3)ncc2C(=O)[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000585265695 1066299240 /nfs/dbraw/zinc/29/92/40/1066299240.db2.gz PKOIGCLMPYROKD-UHFFFAOYSA-N -1 0 587.658 3.903 40 5 KHBBRM COc1ccc(Cc2nc(N(C)CCc3ccccc3)ncc2C(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000585265705 1066299340 /nfs/dbraw/zinc/29/93/40/1066299340.db2.gz PXNURTHSNTZQOO-UHFFFAOYSA-N -1 0 561.620 3.782 40 5 KHBBRM COc1cccc(CCc2nc(N(C)CCc3ccccc3)ncc2C(=O)[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000585265726 1066299091 /nfs/dbraw/zinc/29/90/91/1066299091.db2.gz RMIMYJULLLOYIZ-UHFFFAOYSA-N -1 0 575.647 3.976 40 5 KHBBRM CN(CCc1ccccc1)c1ncc(C(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(CC2CCCC2)n1 ZINC000585265795 1066299265 /nfs/dbraw/zinc/29/92/65/1066299265.db2.gz UOMQTMDOIVNHPF-UHFFFAOYSA-N -1 0 523.615 3.915 40 5 KHBBRM COc1cccc(CCc2nc(N3CCc4ccccc4C3)ncc2C(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000585265826 1066298745 /nfs/dbraw/zinc/29/87/45/1066298745.db2.gz VNNBJQVKXUNMMV-UHFFFAOYSA-N -1 0 573.631 3.860 40 5 KHBBRM CC(O)[C@@]1(Cc2ccc([N+](=O)[O-])cc2)C(=O)[C@]2(C)C(SC3CN(C4=NCCS4)C3)=C(C(=O)[O-])C[C@H]21 ZINC001560407671 1066879075 /nfs/dbraw/zinc/87/90/75/1066879075.db2.gz NOTQWQMURVDRAM-PUZWTLIVSA-N -1 0 516.621 3.516 40 5 KHBBRM