smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCC(C(=O)[O-])(c2ccccc2)CC1 ZINC000408545911 559217193 /nfs/dbraw/zinc/21/71/93/559217193.db2.gz BJBPGXSKXAPVIM-UHFFFAOYSA-N -1 0 413.430 2.660 40 5 HFBBRM COc1ccc(-c2nnc(SCC(=O)Nc3ccc([O-])c([N+](=O)[O-])c3)n2C)cc1 ZINC000409150769 560684033 /nfs/dbraw/zinc/68/40/33/560684033.db2.gz DPGWKXIOLOOFDQ-UHFFFAOYSA-N -1 0 415.431 2.835 40 5 HFBBRM CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)C1=O ZINC000409216979 560697393 /nfs/dbraw/zinc/69/73/93/560697393.db2.gz MUNMHMUILMGBGD-MDWZMJQESA-N -1 0 410.404 2.689 40 5 HFBBRM COc1ccc(/C=C/C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2[O-])cc1OC ZINC000036092507 557834373 /nfs/dbraw/zinc/83/43/73/557834373.db2.gz CCNCWUDUWLWPSO-XBXARRHUSA-N -1 0 403.416 2.844 40 5 HFBBRM O=C([O-])CN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O ZINC000409126622 559241111 /nfs/dbraw/zinc/24/11/11/559241111.db2.gz LRXJMDAWZUUGNH-NTUHNPAUSA-N -1 0 401.356 2.903 40 5 HFBBRM O=C([O-])CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Br)cc1 ZINC000224734824 569286397 /nfs/dbraw/zinc/28/63/97/569286397.db2.gz WADWCWRNYQZDEY-UHFFFAOYSA-N -1 0 415.221 2.637 40 5 HFBBRM COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1Cl ZINC000224780123 569289045 /nfs/dbraw/zinc/28/90/45/569289045.db2.gz GBHUEQLHSRMMBD-UHFFFAOYSA-N -1 0 414.823 2.845 40 5 HFBBRM COc1ccc([N+](=O)[O-])cc1N(CC(=O)[O-])S(=O)(=O)c1ccc(SC)cc1 ZINC000224988847 569317544 /nfs/dbraw/zinc/31/75/44/569317544.db2.gz CCHCAMOKJXPAAC-UHFFFAOYSA-N -1 0 412.445 2.605 40 5 HFBBRM Cc1c2c(cc(=O)n1CCc1ccc(O)cc1)[n-]n(-c1ccc([N+](=O)[O-])cc1)c2=O ZINC000030822921 525933116 /nfs/dbraw/zinc/93/31/16/525933116.db2.gz GDRITXUKWRKRJM-UHFFFAOYSA-N -1 0 406.398 2.645 40 5 HFBBRM COCCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])C1=O ZINC000409128317 560681351 /nfs/dbraw/zinc/68/13/51/560681351.db2.gz FEGQUXVMCPMLTG-BJMVGYQFSA-N -1 0 403.210 2.746 40 5 HFBBRM O=C1N[C@@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000000909094 568749425 /nfs/dbraw/zinc/74/94/25/568749425.db2.gz HRGJNHXILMPDRT-TYNCELHUSA-N -1 0 415.349 2.760 40 5 HFBBRM CCOc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000224609046 569072675 /nfs/dbraw/zinc/07/26/75/569072675.db2.gz KKTBBDCGRWVCOH-UHFFFAOYSA-N -1 0 414.823 2.927 40 5 HFBBRM O=C([O-])c1cc(NC(=S)NC(=O)COc2ccccc2[N+](=O)[O-])ccc1Cl ZINC000006884692 569166859 /nfs/dbraw/zinc/16/68/59/569166859.db2.gz OASXUPUCGGRIED-UHFFFAOYSA-N -1 0 409.807 2.838 40 5 HFBBRM O=c1c2[n-][nH]n(-c3ccc([N+](=O)[O-])cc3)c=2c(=O)n1-c1ccc(Br)cc1 ZINC000018204029 569387445 /nfs/dbraw/zinc/38/74/45/569387445.db2.gz WJSXHOGEHAKEBW-ZIAGYGMSSA-N -1 0 416.191 2.855 40 5 HFBBRM CCn1c2cc([N-]S(=O)(=O)c3ccc(C)cc3)c([N+](=O)[O-])cc2n(CC)c1=O ZINC000408536307 557329314 /nfs/dbraw/zinc/32/93/14/557329314.db2.gz WBNKJDDZQLEXDG-UHFFFAOYSA-N -1 0 404.448 2.860 40 5 HFBBRM O=C([N-]N1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000409001502 560663982 /nfs/dbraw/zinc/66/39/82/560663982.db2.gz WIIXMCSMGRTNSB-NVNXTCNLSA-N -1 0 413.367 2.705 40 5 HFBBRM O=C1NC(=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C(=O)N1c1cccc(Cl)c1 ZINC000409067556 560672461 /nfs/dbraw/zinc/67/24/61/560672461.db2.gz RHBJSVHHCVZNFR-LFYBBSHMSA-N -1 0 404.722 2.959 40 5 HFBBRM O=c1c2[n-][nH]n(-c3ccc([N+](=O)[O-])cc3)c=2c(=O)n1-c1ccc(Br)cc1 ZINC000100928890 560763100 /nfs/dbraw/zinc/76/31/00/560763100.db2.gz WJSXHOGEHAKEBW-KBPBESRZSA-N -1 0 416.191 2.855 40 5 HFBBRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)s1 ZINC000224037845 569040081 /nfs/dbraw/zinc/04/00/81/569040081.db2.gz MOHFRMXLNVGOTI-UHFFFAOYSA-N -1 0 419.872 2.885 40 5 HFBBRM O=C([O-])CN(c1ccccc1Br)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225024770 569323727 /nfs/dbraw/zinc/32/37/27/569323727.db2.gz GCRYYCODEQQPRS-UHFFFAOYSA-N -1 0 415.221 2.637 40 5 HFBBRM O=c1c2[n-][nH]n(-c3ccc([N+](=O)[O-])cc3)c=2c(=O)n1-c1ccc(Br)cc1 ZINC000016428046 569050197 /nfs/dbraw/zinc/05/01/97/569050197.db2.gz WJSXHOGEHAKEBW-UONOGXRCSA-N -1 0 416.191 2.855 40 5 HFBBRM COc1ccc(Cl)cc1N(CC(=O)[O-])S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225080906 569325124 /nfs/dbraw/zinc/32/51/24/569325124.db2.gz ONTFQNQMHWSNIC-UHFFFAOYSA-N -1 0 414.823 2.845 40 5 HFBBRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@@H]2CCCO2)cc1[N+](=O)[O-] ZINC000014870519 569344902 /nfs/dbraw/zinc/34/49/02/569344902.db2.gz FYPOCTVIVJXFLI-AWEZNQCLSA-N -1 0 419.459 2.613 40 5 HFBBRM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1cccs1 ZINC000034688639 569351500 /nfs/dbraw/zinc/35/15/00/569351500.db2.gz GGEVPQVDHFWYET-GQCTYLIASA-N -1 0 415.383 2.843 40 5 HFBBRM O=C1N[C@@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000009030193 569391279 /nfs/dbraw/zinc/39/12/79/569391279.db2.gz NQSQSODDYSCIEY-HUBLWGQQSA-N -1 0 415.349 2.760 40 5 HFBBRM O=C([O-])c1cccc(-c2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(CCO)C4=O)c1 ZINC000408991984 560662374 /nfs/dbraw/zinc/66/23/74/560662374.db2.gz PNHBFVHIZKDLMP-UHFFFAOYSA-N -1 0 406.350 2.702 40 5 HFBBRM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(OCC)c2[O-])C1=O ZINC000409014367 560666221 /nfs/dbraw/zinc/66/62/21/560666221.db2.gz PAMQMUOMNRIOSI-MRACZJACSA-N -1 0 410.404 2.687 40 5 HFBBRM Cc1n[nH]c(C)c1NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000014404460 560845247 /nfs/dbraw/zinc/84/52/47/560845247.db2.gz OUDFMYKNOVWARZ-UHFFFAOYSA-N -1 0 415.431 2.988 40 5 HFBBRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000224872561 568601493 /nfs/dbraw/zinc/60/14/93/568601493.db2.gz BYHFFGMXXKYASV-UHFFFAOYSA-N -1 0 400.796 2.537 40 5 HFBBRM O=C([N-]N1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O)c1cccnc1 ZINC000020479236 568612427 /nfs/dbraw/zinc/61/24/27/568612427.db2.gz XIAKMVFDALGNBT-UHFFFAOYSA-N -1 0 404.338 2.723 40 5 HFBBRM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)NC(C)C)c1 ZINC000010009019 569394857 /nfs/dbraw/zinc/39/48/57/569394857.db2.gz XPSMJNHNDHGDSG-UHFFFAOYSA-N -1 0 423.447 2.551 40 5 HFBBRM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O ZINC000007323169 132323761 /nfs/dbraw/zinc/32/37/61/132323761.db2.gz KGBOBOZFQPZUNI-UHFFFAOYSA-N -1 0 405.432 2.703 40 5 HFBBRM C[C@@H]1CCCCN1C(=O)CN1C(=O)S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C1=O ZINC000409203071 559244778 /nfs/dbraw/zinc/24/47/78/559244778.db2.gz VYBDIAMMLGFJGJ-PDICVPPASA-N -1 0 405.432 2.738 40 5 HFBBRM O=c1nc2n(-c3cccc(Br)c3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[n-]1 ZINC000059497769 568708218 /nfs/dbraw/zinc/70/82/18/568708218.db2.gz HHJGHHYABRTYQF-UHFFFAOYSA-N -1 0 413.187 2.850 40 5 HFBBRM O=C([O-])c1ccc(Cl)c(NC(=S)NC(=O)COc2ccccc2[N+](=O)[O-])c1 ZINC000006884691 569166874 /nfs/dbraw/zinc/16/68/74/569166874.db2.gz NSZBFHPZKAZFEK-UHFFFAOYSA-N -1 0 409.807 2.838 40 5 HFBBRM COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000225030405 569323730 /nfs/dbraw/zinc/32/37/30/569323730.db2.gz RPBKARDXQGAAIJ-UHFFFAOYSA-N -1 0 400.796 2.537 40 5 HFBBRM O=C([O-])CN(c1ccccc1Br)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000113875857 569393255 /nfs/dbraw/zinc/39/32/55/569393255.db2.gz BSLDKKXLXCGNCN-UHFFFAOYSA-N -1 0 415.221 2.637 40 5 HFBBRM O=C(CN1C(=O)S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])C1=O)N1CCCC1 ZINC000408552820 559218198 /nfs/dbraw/zinc/21/81/98/559218198.db2.gz VSEHTHVBSIJEKC-WUXMJOGZSA-N -1 0 411.823 2.613 40 5 HFBBRM O=C([O-])c1ccc(-c2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(CCO)C4=O)cc1 ZINC000408994811 560663255 /nfs/dbraw/zinc/66/32/55/560663255.db2.gz JLXDBCKEJITAKL-UHFFFAOYSA-N -1 0 406.350 2.702 40 5 HFBBRM COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)o1 ZINC000409147278 560683624 /nfs/dbraw/zinc/68/36/24/560683624.db2.gz VMMAEMCHYHMUQG-VGOFMYFVSA-N -1 0 404.356 2.984 40 5 HFBBRM COc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409199886 560692352 /nfs/dbraw/zinc/69/23/52/560692352.db2.gz FMMOMVNSFFWGDS-AWNIVKPZSA-N -1 0 410.404 2.545 40 5 HFBBRM Cc1c(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cccc1C(=O)[O-] ZINC000017082815 569273163 /nfs/dbraw/zinc/27/31/63/569273163.db2.gz RJACBCCXCSYHBT-UHFFFAOYSA-N -1 0 404.360 2.636 40 5 HFBBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)[O-])c1ccc(F)c(Cl)c1 ZINC000225084975 569325138 /nfs/dbraw/zinc/32/51/38/569325138.db2.gz WPQTXUPAPRMZPA-UHFFFAOYSA-N -1 0 402.787 2.976 40 5 HFBBRM COc1ccc(NC(=O)CN2CCC(C(=O)[O-])(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000408547832 559217262 /nfs/dbraw/zinc/21/72/62/559217262.db2.gz NOSHHLCKFREKKO-UHFFFAOYSA-N -1 0 413.430 2.660 40 5 HFBBRM COc1ccc(-c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3[O-])n[nH]2)cc1 ZINC000408545019 559217290 /nfs/dbraw/zinc/21/72/90/559217290.db2.gz MLLVVDKOQNCRPG-UHFFFAOYSA-N -1 0 401.404 2.825 40 5 HFBBRM COc1cc(/C=C2\SC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1O ZINC000408762344 559226601 /nfs/dbraw/zinc/22/66/01/559226601.db2.gz KFZAYZDJULSSBK-DHDCSXOGSA-N -1 0 415.383 2.690 40 5 HFBBRM O=C([O-])c1ccc(Br)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000226354118 559273567 /nfs/dbraw/zinc/27/35/67/559273567.db2.gz DPDPZAMQDLJBER-UHFFFAOYSA-N -1 0 401.194 2.856 40 5 HFBBRM CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])C1=O ZINC000409104471 560675626 /nfs/dbraw/zinc/67/56/26/560675626.db2.gz ZWZRFPHHEDFSDK-NYYWCZLTSA-N -1 0 400.796 2.942 40 5 HFBBRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409210213 560694744 /nfs/dbraw/zinc/69/47/44/560694744.db2.gz IRDXGHHSFTZTDI-AUWJEWJLSA-N -1 0 424.431 2.935 40 5 HFBBRM O=C([O-])COc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1 ZINC000225563178 568773782 /nfs/dbraw/zinc/77/37/82/568773782.db2.gz MIADHSXRBWFDKS-UHFFFAOYSA-N -1 0 400.387 2.745 40 5 HFBBRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3)s2)c1 ZINC000223175176 568921002 /nfs/dbraw/zinc/92/10/02/568921002.db2.gz MWGGJOIMCBZSEH-UHFFFAOYSA-N -1 0 419.444 2.808 40 5 HFBBRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cccc([N+](=O)[O-])c2C)cc1Cl ZINC000224965237 569312208 /nfs/dbraw/zinc/31/22/08/569312208.db2.gz CRORCVZNJPWVSG-UHFFFAOYSA-N -1 0 414.823 2.845 40 5 HFBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(OCc3ccccc3[N+](=O)[O-])c2)[nH]1 ZINC000108057807 569353378 /nfs/dbraw/zinc/35/33/78/569353378.db2.gz KUTFBPKMAMJEQW-CMDGGOBGSA-N -1 0 410.342 2.629 40 5 HFBBRM COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2OC)c1 ZINC000032151385 522061979 /nfs/dbraw/zinc/06/19/79/522061979.db2.gz ZYUIZDZFYPAAQD-UHFFFAOYSA-N -1 0 400.796 2.844 40 5 HFBBRM Cn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000409130168 559241222 /nfs/dbraw/zinc/24/12/22/559241222.db2.gz KODDYUQANNMGMD-UHFFFAOYSA-N -1 0 413.415 2.819 40 5 HFBBRM CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C2=O)CC1 ZINC000409345727 560714703 /nfs/dbraw/zinc/71/47/03/560714703.db2.gz NEEXVRZXLDAJJI-OQLLNIDSSA-N -1 0 405.432 2.595 40 5 HFBBRM O=C([O-])CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224756847 569287413 /nfs/dbraw/zinc/28/74/13/569287413.db2.gz PCLVKACMQSHBNB-UHFFFAOYSA-N -1 0 404.322 2.894 40 5 HFBBRM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000006441298 569332418 /nfs/dbraw/zinc/33/24/18/569332418.db2.gz YZFRJDHZYAYIGC-XBXARRHUSA-N -1 0 413.361 2.869 40 5 HFBBRM O=C(NCc1cccnc1)c1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000052410735 569352276 /nfs/dbraw/zinc/35/22/76/569352276.db2.gz DDKAFZUUYYRMJZ-UHFFFAOYSA-N -1 0 412.427 2.721 40 5 HFBBRM Cn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000409128011 559241706 /nfs/dbraw/zinc/24/17/06/559241706.db2.gz KLSYKKUIAYVGHG-UHFFFAOYSA-N -1 0 413.415 2.819 40 5 HFBBRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc([N+](=O)[O-])ccc2C)cc1Cl ZINC000224964870 569312212 /nfs/dbraw/zinc/31/22/12/569312212.db2.gz DEZWEDGNAKXGNF-UHFFFAOYSA-N -1 0 414.823 2.845 40 5 HFBBRM O=C(Oc1cccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000033688658 569350990 /nfs/dbraw/zinc/35/09/90/569350990.db2.gz RJBGVRBYAORYSR-BQYQJAHWSA-N -1 0 424.325 2.682 40 5 HFBBRM Cc1cc2c(nc3s/c(=C\c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(=O)n23)c(C)c1 ZINC000033713778 569351065 /nfs/dbraw/zinc/35/10/65/569351065.db2.gz SEPZUPJULUHRTR-NSIKDUERSA-N -1 0 412.383 2.596 40 5 HFBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc([N+](=O)[O-])c(Cl)c3)o2)[nH]1 ZINC000107831590 569353045 /nfs/dbraw/zinc/35/30/45/569353045.db2.gz GAICREDZDTXHPK-DUXPYHPUSA-N -1 0 404.722 2.963 40 5 HFBBRM COc1ccc(Cl)cc1N(CC(=O)[O-])S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000113892592 569393500 /nfs/dbraw/zinc/39/35/00/569393500.db2.gz JMVZDEVCYFXJSC-UHFFFAOYSA-N -1 0 400.796 2.537 40 5 HFBBRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000205731203 559051915 /nfs/dbraw/zinc/05/19/15/559051915.db2.gz NFLLVGYPGCXWQE-NTUHNPAUSA-N -1 0 410.404 2.687 40 5 HFBBRM C[C@H]1CCCCN1C(=O)CN1C(=O)S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C1=O ZINC000409203068 560693611 /nfs/dbraw/zinc/69/36/11/560693611.db2.gz VYBDIAMMLGFJGJ-GPILYODUSA-N -1 0 405.432 2.738 40 5 HFBBRM COc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1OCc1ccccc1F ZINC000006761987 560746599 /nfs/dbraw/zinc/74/65/99/560746599.db2.gz RWMWVSNZQGGNSQ-SOFGYWHQSA-N -1 0 413.361 2.869 40 5 HFBBRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc([O-])ccc3[N+](=O)[O-])C2=O)o1 ZINC000107606820 569352778 /nfs/dbraw/zinc/35/27/78/569352778.db2.gz SXZIWYNSNLWLSW-VGOFMYFVSA-N -1 0 404.356 2.917 40 5 HFBBRM COCCN1C(=O)S/C(=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)C1=O ZINC000409143124 559242388 /nfs/dbraw/zinc/24/23/88/559242388.db2.gz ZDAAHCDVAQZOTN-UXBLZVDNSA-N -1 0 403.210 2.746 40 5 HFBBRM 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Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3)s2)cc1 ZINC000225747351 568780512 /nfs/dbraw/zinc/78/05/12/568780512.db2.gz OPXXCGJCBKJAIN-UHFFFAOYSA-N -1 0 419.444 2.808 40 5 HFBBRM O=c1nc2n(-c3ccc(I)cc3)c3ccccc3cc-2c(=O)[n-]1 ZINC000001437011 568930655 /nfs/dbraw/zinc/93/06/55/568930655.db2.gz LYVWTXUSCPBIOS-UHFFFAOYSA-N -1 0 415.190 2.783 40 5 HFBBRM O=C([O-])c1cc(NC(=S)NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1Cl ZINC000006883523 569166835 /nfs/dbraw/zinc/16/68/35/569166835.db2.gz GEWMJTPLMFMMPV-UHFFFAOYSA-N -1 0 409.807 2.838 40 5 HFBBRM Cc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(F)c(Cl)c2)cc1[N+](=O)[O-] ZINC000224781878 569289555 /nfs/dbraw/zinc/28/95/55/569289555.db2.gz ZLUPQOIVPGOGQH-UHFFFAOYSA-N -1 0 402.787 2.976 40 5 HFBBRM COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1Cl ZINC000225083373 569325096 /nfs/dbraw/zinc/32/50/96/569325096.db2.gz LNBVVSCYFHXFPM-UHFFFAOYSA-N -1 0 414.823 2.845 40 5 HFBBRM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])C1=O 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FYPOCTVIVJXFLI-CQSZACIVSA-N -1 0 419.459 2.613 40 5 HFBBRM O=C([O-])CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000113885973 569393306 /nfs/dbraw/zinc/39/33/06/569393306.db2.gz BECSGQYDDSHUCV-UHFFFAOYSA-N -1 0 404.322 2.894 40 5 HFBBRM CCc1nnc(S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)[O-])o1 ZINC000408631911 559222321 /nfs/dbraw/zinc/22/23/21/559222321.db2.gz NEHGBLWTRIUMRZ-UVTDQMKNSA-N -1 0 406.420 2.595 40 5 HFBBRM Nn1c(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)nnc1-c1ccccc1Cl ZINC000409172573 560686762 /nfs/dbraw/zinc/68/67/62/560686762.db2.gz KYKQQVVFYCFWQH-UHFFFAOYSA-N -1 0 420.838 2.657 40 5 HFBBRM Cc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3[O-])C2=O)o1 ZINC000016921271 569267604 /nfs/dbraw/zinc/26/76/04/569267604.db2.gz DRLCXDVZNDEIDB-AUWJEWJLSA-N -1 0 403.372 2.877 40 5 HFBBRM O=C([O-])CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225035340 569323466 /nfs/dbraw/zinc/32/34/66/569323466.db2.gz FGYHRUZPBCIDJD-UHFFFAOYSA-N -1 0 404.322 2.894 40 5 HFBBRM O=C([O-])CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225023988 569323741 /nfs/dbraw/zinc/32/37/41/569323741.db2.gz DRDNNRSQEIMLNB-UHFFFAOYSA-N -1 0 404.322 2.894 40 5 HFBBRM Cc1cc2nc3s/c(=C\c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(=O)n3c2cc1C ZINC000104393671 569352641 /nfs/dbraw/zinc/35/26/41/569352641.db2.gz QAGVINXRMFZCNO-UUASQNMZSA-N -1 0 412.383 2.596 40 5 HFBBRM O=c1[nH]c2cc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])c(N3CCCC3)cc2[nH]1 ZINC000408532220 557312492 /nfs/dbraw/zinc/31/24/92/557312492.db2.gz MEGDBPIBZQNDAZ-UHFFFAOYSA-N -1 0 403.420 2.578 40 5 HFBBRM O=C([O-])CN1C(=O)N/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C1=O ZINC000408587887 559220105 /nfs/dbraw/zinc/22/01/05/559220105.db2.gz ALEXKMXNPOOFEW-RQZCQDPDSA-N -1 0 420.381 2.575 40 5 HFBBRM CCOc1ccc(-c2noc(C[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000223590318 569030559 /nfs/dbraw/zinc/03/05/59/569030559.db2.gz FYACWEVSPPPIBZ-UHFFFAOYSA-N -1 0 404.404 2.522 40 5 HFBBRM O=C([O-])CN(c1cccc(Br)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225020615 569323637 /nfs/dbraw/zinc/32/36/37/569323637.db2.gz JHJPSBJRANNVTM-UHFFFAOYSA-N -1 0 415.221 2.637 40 5 HFBBRM Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000225332077 569390095 /nfs/dbraw/zinc/39/00/95/569390095.db2.gz FETGWEWGUHDYIX-UHFFFAOYSA-N -1 0 419.444 2.808 40 5 HFBBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)[O-])c1ccc(OC(C)C)cc1 ZINC000225092468 569325375 /nfs/dbraw/zinc/32/53/75/569325375.db2.gz YKYLDCXFTWJCCK-UHFFFAOYSA-N -1 0 408.432 2.970 40 5 HFBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)c(Br)o2)[nH]1 ZINC000034794311 569351556 /nfs/dbraw/zinc/35/15/56/569351556.db2.gz DDTHSZMTPRGUBD-OWOJBTEDSA-N -1 0 406.974 2.672 40 5 HFBBRM O=C([O-])CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000113886175 569393349 /nfs/dbraw/zinc/39/33/49/569393349.db2.gz ZLMABGWMVNAEAN-UHFFFAOYSA-N -1 0 404.322 2.894 40 5 HFBBRM CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c1[O-] 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569041229 /nfs/dbraw/zinc/04/12/29/569041229.db2.gz JRPSUKYENLATSN-ATNYCFDYSA-N -1 0 419.393 2.864 40 5 HFBBRM COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000016154487 569345072 /nfs/dbraw/zinc/34/50/72/569345072.db2.gz ZTBPWQJJRZNUDO-UHFFFAOYSA-N -1 0 410.404 2.508 40 5 HFBBRM O=C1N[C@@H](c2ccccc2[N+](=O)[O-])C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000009090196 569391522 /nfs/dbraw/zinc/39/15/22/569391522.db2.gz XHWWAARUXDSGHW-XUJVJEKNSA-N -1 0 415.349 2.760 40 5 HFBBRM CCCc1nc(SC(=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)[O-])n[nH]1 ZINC000408632863 559222616 /nfs/dbraw/zinc/22/26/16/559222616.db2.gz UJLXMEMPEJRFTQ-PTNGSMBKSA-N -1 0 419.463 2.720 40 5 HFBBRM CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3OC)ccc21 ZINC000223975341 568565085 /nfs/dbraw/zinc/56/50/85/568565085.db2.gz DGHQVOWWLVCXGD-UHFFFAOYSA-N -1 0 405.432 2.703 40 5 HFBBRM O=C([O-])c1cc(Cl)ccc1NC(=S)NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000016429252 569050209 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