smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000013427044 569413922 /nfs/dbraw/zinc/41/39/22/569413922.db2.gz HRGJNHXILMPDRT-LALPHHSUSA-N 0 2 415.349 2.760 50 5 HFBALN O=C(CSC1=Nc2ccc(F)cc2S(=O)(=O)N1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009762005 571284664 /nfs/dbraw/zinc/28/46/64/571284664.db2.gz FUOOMQFQPRCOQX-UHFFFAOYSA-N 0 2 410.408 2.576 50 5 HFBALN CCOC(=O)C1C(=O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000020064908 568586984 /nfs/dbraw/zinc/58/69/84/568586984.db2.gz OQYQIRGGWJQMFF-KRWDZBQOSA-N 0 2 414.370 2.772 50 5 HFBALN O=C(Nc1cc(=O)nc2[nH]c(CCc3ccccc3)nn21)c1cccc([N+](=O)[O-])c1 ZINC000016995489 569270442 /nfs/dbraw/zinc/27/04/42/569270442.db2.gz CQTUFEGQRPHFPS-UHFFFAOYSA-N 0 2 404.386 2.776 50 5 HFBALN Cn1cc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2Nc2ccccc2)cc1C(N)=O ZINC000040060223 571146884 /nfs/dbraw/zinc/14/68/84/571146884.db2.gz YJDALDFKWKAZGA-UHFFFAOYSA-N 0 2 415.431 2.577 50 5 HFBALN COc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004554633 558678609 /nfs/dbraw/zinc/67/86/09/558678609.db2.gz OSIXKNMNHWPRQP-CZUORRHYSA-N 0 2 404.400 2.611 50 5 HFBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)cc1 ZINC000002780430 568808501 /nfs/dbraw/zinc/80/85/01/568808501.db2.gz XBYJNOWVBUVYFL-UHFFFAOYSA-N 0 2 411.802 2.828 50 5 HFBALN O=[N+]([O-])c1cccc(CS(=O)(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)c1 ZINC000170615571 569247332 /nfs/dbraw/zinc/24/73/32/569247332.db2.gz KQPBYBKENFSOMQ-UHFFFAOYSA-N 0 2 407.839 2.830 50 5 HFBALN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2ON=C(c3ccc(Cl)cc3)C2=C1O ZINC000101314626 560791649 /nfs/dbraw/zinc/79/16/49/560791649.db2.gz GNNCAMFHTUDLJS-ZBFHGGJFSA-N 0 2 401.762 2.549 50 5 HFBALN CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])ccc2C)cc1 ZINC000040143711 571194103 /nfs/dbraw/zinc/19/41/03/571194103.db2.gz YDVFWTYSIQIQLG-IAGOWNOFSA-N 0 2 419.459 2.798 50 5 HFBALN Cc1cc(=O)n2nc(CN(C(=O)c3cccc([N+](=O)[O-])c3)c3ccc(F)cc3)[nH]c2n1 ZINC000046020730 568424085 /nfs/dbraw/zinc/42/40/85/568424085.db2.gz MRQZVQHKTLGMIK-UHFFFAOYSA-N 0 2 422.376 2.620 50 5 HFBALN O=C(NN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O)c1cccnc1 ZINC000003150563 568858372 /nfs/dbraw/zinc/85/83/72/568858372.db2.gz NWLMRIDHXFGFIA-UHFFFAOYSA-N 0 2 404.338 2.723 50 5 HFBALN COc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCS2 ZINC000032943716 522981828 /nfs/dbraw/zinc/98/18/28/522981828.db2.gz CTWKEGMCESCNAR-UHFFFAOYSA-N 0 2 423.472 2.863 50 5 HFBALN O=C1N[C@H](c2ccccc2[N+](=O)[O-])C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000013306882 569410586 /nfs/dbraw/zinc/41/05/86/569410586.db2.gz XHWWAARUXDSGHW-LALPHHSUSA-N 0 2 415.349 2.760 50 5 HFBALN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000009128525 571227178 /nfs/dbraw/zinc/22/71/78/571227178.db2.gz YABWFRIIGHTIRM-UHFFFAOYSA-N 0 2 424.378 2.998 50 5 HFBALN CC(C)(C)c1nnc2sc(SCC(=O)c3cccc([N+](=O)[O-])c3)nn2c1=O ZINC000011025960 558684459 /nfs/dbraw/zinc/68/44/59/558684459.db2.gz CGOKCUNQXVSNRF-UHFFFAOYSA-N 0 2 405.461 2.727 50 5 HFBALN Cc1ccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000101801943 560801977 /nfs/dbraw/zinc/80/19/77/560801977.db2.gz CYFLBCMWCISHAH-UHFFFAOYSA-N 0 2 418.413 2.790 50 5 HFBALN O=C1N[C@H](c2ccccc2[N+](=O)[O-])C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000110548196 560880056 /nfs/dbraw/zinc/88/00/56/560880056.db2.gz XHWWAARUXDSGHW-YWPYICTPSA-N 0 2 415.349 2.760 50 5 HFBALN Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1cc(Br)cc([N+](=O)[O-])c1O ZINC000009434737 569392741 /nfs/dbraw/zinc/39/27/41/569392741.db2.gz QWSNUJFAOJDBKV-UHFFFAOYSA-N 0 2 424.211 2.717 50 5 HFBALN CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3C[C@@H]3[N+](=O)[O-])ccc2C)cc1 ZINC000040143709 571194131 /nfs/dbraw/zinc/19/41/31/571194131.db2.gz YDVFWTYSIQIQLG-IRXDYDNUSA-N 0 2 419.459 2.798 50 5 HFBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ncn(Cc3c(F)cccc3Cl)n2)cc1 ZINC000002804137 568811463 /nfs/dbraw/zinc/81/14/63/568811463.db2.gz LMCLBYKMJYWTIP-UHFFFAOYSA-N 0 2 411.802 2.828 50 5 HFBALN COC(=O)c1ccc(S(=O)(=O)Nc2cnc3c(cnn3C(C)C)c2)c([N+](=O)[O-])c1 ZINC000032097903 522158662 /nfs/dbraw/zinc/15/86/62/522158662.db2.gz ATCVTLKALSUXSI-UHFFFAOYSA-N 0 2 419.419 2.508 50 5 HFBALN O=C1C2C3CC(C2C(=O)N1c1ccccc1)C1C(c2ccc([N+](=O)[O-])cc2)=NOC31 ZINC000013727010 558859803 /nfs/dbraw/zinc/85/98/03/558859803.db2.gz LOGYSZUFTVYLIL-GZKCFLEVSA-N 0 2 403.394 2.769 50 5 HFBALN Cc1nnc2ccc(-c3cccc(NS(=O)(=O)c4ccccc4[N+](=O)[O-])c3)nn12 ZINC000014057130 559147092 /nfs/dbraw/zinc/14/70/92/559147092.db2.gz HHLQRNDCXBLOHF-UHFFFAOYSA-N 0 2 410.415 2.809 50 5 HFBALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)s1 ZINC000001781113 569052769 /nfs/dbraw/zinc/05/27/69/569052769.db2.gz CUUPOVXBFXDRSP-UHFFFAOYSA-N 0 2 423.432 2.655 50 5 HFBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCS2 ZINC000032943735 525470286 /nfs/dbraw/zinc/47/02/86/525470286.db2.gz SFLGYRHQDYPQSW-UHFFFAOYSA-N 0 2 423.472 2.863 50 5 HFBALN COc1cc(NS(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc32)cc(OC)c1OC ZINC000020491932 568614624 /nfs/dbraw/zinc/61/46/24/568614624.db2.gz AURQVSQMVBPENN-UHFFFAOYSA-N 0 2 407.404 2.903 50 5 HFBALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)c1 ZINC000017089040 569274186 /nfs/dbraw/zinc/27/41/86/569274186.db2.gz UHRLRRQQTKOEAT-UHFFFAOYSA-N 0 2 411.802 2.828 50 5 HFBALN O=C(CSC1=Nc2ccc(F)cc2S(=O)(=O)N1)Nc1cccc([N+](=O)[O-])c1 ZINC000009762003 571284586 /nfs/dbraw/zinc/28/45/86/571284586.db2.gz DROFBGKWQYOKEH-UHFFFAOYSA-N 0 2 410.408 2.576 50 5 HFBALN Cn1nc(-c2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)c2)ccc1=O ZINC000010324786 571300339 /nfs/dbraw/zinc/30/03/39/571300339.db2.gz SKRYWSROXKXKKI-UHFFFAOYSA-N 0 2 420.834 2.810 50 5 HFBALN Cc1cccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000101802256 560802059 /nfs/dbraw/zinc/80/20/59/560802059.db2.gz MMWNGMCKHUFVET-UHFFFAOYSA-N 0 2 418.413 2.790 50 5 HFBALN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2ON=C(c3ccc(Cl)cc3)C2=C1O ZINC000102562232 560816403 /nfs/dbraw/zinc/81/64/03/560816403.db2.gz GNNCAMFHTUDLJS-GOEBONIOSA-N 0 2 401.762 2.549 50 5 HFBALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)no1 ZINC000002754802 568806470 /nfs/dbraw/zinc/80/64/70/568806470.db2.gz HCWHPVDEGPNBHG-UHFFFAOYSA-N 0 2 416.415 2.873 50 5 HFBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1 ZINC000005653002 560637232 /nfs/dbraw/zinc/63/72/32/560637232.db2.gz IFNRNUONSBYMJQ-UHFFFAOYSA-N 0 2 405.432 2.640 50 5 HFBALN CCOC(=O)C1C(=O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000020064906 568586924 /nfs/dbraw/zinc/58/69/24/568586924.db2.gz OQYQIRGGWJQMFF-QGZVFWFLSA-N 0 2 414.370 2.772 50 5 HFBALN COC(=O)c1cc(-c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)ccc1Cl ZINC000030840496 568895197 /nfs/dbraw/zinc/89/51/97/568895197.db2.gz QFBAMFWXEAIKQN-UTCJRWHESA-N 0 2 417.761 2.842 50 5 HFBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2 ZINC000015732046 568982102 /nfs/dbraw/zinc/98/21/02/568982102.db2.gz HSKATLLENUOTKU-UHFFFAOYSA-N 0 2 409.445 2.839 50 5 HFBALN COC(=O)Cn1cc(S(=O)(=O)Nc2ccccc2OC)c2cc([N+](=O)[O-])ccc21 ZINC000020558047 523404162 /nfs/dbraw/zinc/40/41/62/523404162.db2.gz RCAAIPLOJZXQNU-UHFFFAOYSA-N 0 2 419.415 2.532 50 5 HFBALN Cn1ccnc1-c1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)[nH]n1 ZINC000095444303 568611433 /nfs/dbraw/zinc/61/14/33/568611433.db2.gz CUFAJTUFWHNFFJ-UHFFFAOYSA-N 0 2 416.341 2.538 50 5 HFBALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)no1 ZINC000001779633 569052343 /nfs/dbraw/zinc/05/23/43/569052343.db2.gz FNQOFFCCAUEXOB-UHFFFAOYSA-N 0 2 402.388 2.944 50 5 HFBALN Cc1cccc(OCCn2c3ccc(C(F)(F)F)cc3nc3c(=O)[nH]c(=O)nc2-3)c1 ZINC000008783562 557808666 /nfs/dbraw/zinc/80/86/66/557808666.db2.gz AHNXUVJUJNMRHF-UHFFFAOYSA-N 0 2 416.359 2.991 50 5 biogenic,in-vitro HFBALN C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N(C)Cc1cnn(Cc2ccccc2)c1 ZINC000024395248 560772026 /nfs/dbraw/zinc/77/20/26/560772026.db2.gz UZUIMMBMEVQHJT-INIZCTEOSA-N 0 2 421.457 2.617 50 5 HFBALN COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cc(C(C)(C)C)no1 ZINC000018025787 560772068 /nfs/dbraw/zinc/77/20/68/560772068.db2.gz RYMHEODCNHUYBQ-UHFFFAOYSA-N 0 2 420.422 2.734 50 5 HFBALN O=C(COc1ccccc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-])Nc1ccccc1 ZINC000015009171 560779637 /nfs/dbraw/zinc/77/96/37/560779637.db2.gz WZPAIXBGNXLFOX-ZHACJKMWSA-N 0 2 408.370 2.572 50 5 HFBALN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2ON=C(c3ccc(Cl)cc3)C2=C1O ZINC000102562236 560816442 /nfs/dbraw/zinc/81/64/42/560816442.db2.gz GNNCAMFHTUDLJS-GDBMZVCRSA-N 0 2 401.762 2.549 50 5 HFBALN CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3C[C@H]3[N+](=O)[O-])ccc2C)cc1 ZINC000040143713 571194079 /nfs/dbraw/zinc/19/40/79/571194079.db2.gz YDVFWTYSIQIQLG-DLBZAZTESA-N 0 2 419.459 2.798 50 5 HFBALN O=C(Nc1cc(=O)nc2[nH]c(CCc3ccccc3)nn21)c1ccccc1[N+](=O)[O-] ZINC000017017014 558811805 /nfs/dbraw/zinc/81/18/05/558811805.db2.gz KPPZJYUNAULRNN-UHFFFAOYSA-N 0 2 404.386 2.776 50 5 HFBALN O=c1c(=Cc2cc(Br)cc([N+](=O)[O-])c2O)sc2nc3ccccc3n12 ZINC000252670711 569319393 /nfs/dbraw/zinc/31/93/93/569319393.db2.gz LNEBNJGHWFVDHH-UHFFFAOYSA-N 0 2 418.228 2.833 50 5 HFBALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)no1 ZINC000008779751 569390240 /nfs/dbraw/zinc/39/02/40/569390240.db2.gz VOGPEFVDIRIIEX-UHFFFAOYSA-N 0 2 402.388 2.944 50 5 HFBALN CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000019849802 569431071 /nfs/dbraw/zinc/43/10/71/569431071.db2.gz WVHUNAFKZPSXQU-KRWDZBQOSA-N 0 2 413.386 2.637 50 5 HFBALN COC(=O)c1cc(-c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)ccc1Cl ZINC000009234697 571240005 /nfs/dbraw/zinc/24/00/05/571240005.db2.gz QFBAMFWXEAIKQN-ZZXKWVIFSA-N 0 2 417.761 2.842 50 5 HFBALN COc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004554631 558678688 /nfs/dbraw/zinc/67/86/88/558678688.db2.gz OSIXKNMNHWPRQP-XJKSGUPXSA-N 0 2 404.400 2.611 50 5 HFBALN Cc1cccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000101802260 560802154 /nfs/dbraw/zinc/80/21/54/560802154.db2.gz VBAUATPDIRCIHR-UHFFFAOYSA-N 0 2 418.413 2.790 50 5 HFBALN O=C1N[C@H](c2cccc([N+](=O)[O-])c2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000001164706 568775216 /nfs/dbraw/zinc/77/52/16/568775216.db2.gz NQSQSODDYSCIEY-ZOWXZIJZSA-N 0 2 415.349 2.760 50 5 HFBALN Cc1cccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000101802274 560802146 /nfs/dbraw/zinc/80/21/46/560802146.db2.gz QVTSAROMMCQVEN-UHFFFAOYSA-N 0 2 418.413 2.790 50 5 HFBALN O=c1/c(=C/c2cc(Br)cc([N+](=O)[O-])c2O)sc2nc3ccccc3n12 ZINC000003043341 568847540 /nfs/dbraw/zinc/84/75/40/568847540.db2.gz LNEBNJGHWFVDHH-MLPAPPSSSA-N 0 2 418.228 2.833 50 5 HFBALN CCOC(=O)c1sc(NC(=O)c2noc(C)c2[N+](=O)[O-])c(C(=O)OCC)c1C ZINC000009610802 571273653 /nfs/dbraw/zinc/27/36/53/571273653.db2.gz YABKIJVHMYEBPX-UHFFFAOYSA-N 0 2 411.392 2.867 50 5 HFBALN O=C([O-])c1ccccc1C(=O)c1ccc(NCCC[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000005093874 559243476 /nfs/dbraw/zinc/24/34/76/559243476.db2.gz YARIIAWYCURIKG-UHFFFAOYSA-N 0 2 413.430 2.658 50 5 HFBALN COC(=O)Cn1cc(S(=O)(=O)Nc2cccc(OC)c2)c2cc([N+](=O)[O-])ccc21 ZINC000020558004 523401423 /nfs/dbraw/zinc/40/14/23/523401423.db2.gz MIAPSJWWICCGIS-UHFFFAOYSA-N 0 2 419.415 2.532 50 5 HFBALN COC(=O)Cn1cc(S(=O)(=O)Nc2cccc(C)c2)c2cc([N+](=O)[O-])ccc21 ZINC000020558045 523402193 /nfs/dbraw/zinc/40/21/93/523402193.db2.gz SKRQXYUSXGFDEN-UHFFFAOYSA-N 0 2 403.416 2.832 50 5 HFBALN O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000013427042 569413913 /nfs/dbraw/zinc/41/39/13/569413913.db2.gz HRGJNHXILMPDRT-JMSVASOKSA-N 0 2 415.349 2.760 50 5 HFBALN CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000019849801 569431034 /nfs/dbraw/zinc/43/10/34/569431034.db2.gz WVHUNAFKZPSXQU-QGZVFWFLSA-N 0 2 413.386 2.637 50 5 HFBALN CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H]3C[C@@H]3[N+](=O)[O-])ccc2C)cc1 ZINC000040143707 571194145 /nfs/dbraw/zinc/19/41/45/571194145.db2.gz YDVFWTYSIQIQLG-SJORKVTESA-N 0 2 419.459 2.798 50 5 HFBALN O=C1N[C@H](c2ccccc2[N+](=O)[O-])C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000009090195 571220430 /nfs/dbraw/zinc/22/04/30/571220430.db2.gz XHWWAARUXDSGHW-JMSVASOKSA-N 0 2 415.349 2.760 50 5 HFBALN COc1ccc(Cc2nnc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000002814749 568812221 /nfs/dbraw/zinc/81/22/21/568812221.db2.gz UQHFPCGFJJYCNY-UHFFFAOYSA-N 0 2 406.445 2.847 50 5 HFBALN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000009539470 571267223 /nfs/dbraw/zinc/26/72/23/571267223.db2.gz ZVNRRAVLZFKJSN-UHFFFAOYSA-N 0 2 410.404 2.508 50 5 HFBALN O=[N+]([O-])c1cnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c([N+](=O)[O-])c1 ZINC000004417477 558528203 /nfs/dbraw/zinc/52/82/03/558528203.db2.gz UHYDXORAWJMCEX-UHFFFAOYSA-N 0 2 422.404 2.899 50 5 HFBALN Cc1c(NS(=O)(=O)CCc2ccccc2[N+](=O)[O-])nnn1Cc1ccccc1F ZINC000225695089 568779115 /nfs/dbraw/zinc/77/91/15/568779115.db2.gz NHMPEEVNZLOZHB-UHFFFAOYSA-N 0 2 419.438 2.667 50 5 HFBALN O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CC1 ZINC000225702652 568779287 /nfs/dbraw/zinc/77/92/87/568779287.db2.gz HUSPOZXKHGRYHL-UHFFFAOYSA-N 0 2 413.386 2.520 50 5 HFBALN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1 ZINC000035973745 569069365 /nfs/dbraw/zinc/06/93/65/569069365.db2.gz FSZMQNDQHGDUOZ-GOSISDBHSA-N 0 2 413.386 2.551 50 5 HFBALN O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000036056511 569083405 /nfs/dbraw/zinc/08/34/05/569083405.db2.gz HRGJNHXILMPDRT-YWPYICTPSA-N 0 2 415.349 2.760 50 5 HFBALN O=C1N[C@H](c2cccc([N+](=O)[O-])c2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000013303158 569410583 /nfs/dbraw/zinc/41/05/83/569410583.db2.gz NQSQSODDYSCIEY-LALPHHSUSA-N 0 2 415.349 2.760 50 5 HFBALN COc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004554632 558678718 /nfs/dbraw/zinc/67/87/18/558678718.db2.gz OSIXKNMNHWPRQP-BBRMVZONSA-N 0 2 404.400 2.611 50 5 HFBALN COc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1N1CCCCC1=O ZINC000005330200 560565686 /nfs/dbraw/zinc/56/56/86/560565686.db2.gz UFSYIQKEHXESQX-UHFFFAOYSA-N 0 2 405.432 2.921 50 5 HFBALN O=c1nc2n(-c3ccc(Br)cc3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1 ZINC000000848937 568711293 /nfs/dbraw/zinc/71/12/93/568711293.db2.gz SWOMLWGFXVZJJB-UHFFFAOYSA-N 0 2 413.187 2.850 50 5 HFBALN O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000001167738 568775334 /nfs/dbraw/zinc/77/53/34/568775334.db2.gz HRGJNHXILMPDRT-ZOWXZIJZSA-N 0 2 415.349 2.760 50 5 HFBALN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O ZINC000035877060 569063866 /nfs/dbraw/zinc/06/38/66/569063866.db2.gz QTCDZFZPHYKERE-UHFFFAOYSA-N 0 2 407.338 2.942 50 5 HFBALN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1 ZINC000035973744 569069358 /nfs/dbraw/zinc/06/93/58/569069358.db2.gz FSZMQNDQHGDUOZ-SFHVURJKSA-N 0 2 413.386 2.551 50 5 HFBALN O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1cccc(Cn2[nH]c(=O)ccc2=O)c1 ZINC000040152462 571200067 /nfs/dbraw/zinc/20/00/67/571200067.db2.gz DPOSLMDYYUQGJK-UHFFFAOYSA-N 0 2 412.427 2.636 50 5 HFBALN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2ON=C(c3ccc(Cl)cc3)C2=C1O ZINC000102562226 560816461 /nfs/dbraw/zinc/81/64/61/560816461.db2.gz GNNCAMFHTUDLJS-HOCLYGCPSA-N 0 2 401.762 2.549 50 5 HFBALN Cc1nnc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4[N+](=O)[O-])cc3)nn12 ZINC000014057083 569258501 /nfs/dbraw/zinc/25/85/01/569258501.db2.gz WNOPVQCMIYOSQN-UHFFFAOYSA-N 0 2 410.415 2.809 50 5 HFBALN COc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004554634 558678647 /nfs/dbraw/zinc/67/86/47/558678647.db2.gz OSIXKNMNHWPRQP-CJNGLKHVSA-N 0 2 404.400 2.611 50 5 HFBALN Cc1ccc(S(=O)(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)c([N+](=O)[O-])c1 ZINC000072274878 558700968 /nfs/dbraw/zinc/70/09/68/558700968.db2.gz GURSPQIUSYMROA-UHFFFAOYSA-N 0 2 418.475 2.793 50 5 HFBALN O=C1N[C@H](c2cccc([N+](=O)[O-])c2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000100736555 559260133 /nfs/dbraw/zinc/26/01/33/559260133.db2.gz NQSQSODDYSCIEY-YWPYICTPSA-N 0 2 415.349 2.760 50 5 HFBALN COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000033912066 559292281 /nfs/dbraw/zinc/29/22/81/559292281.db2.gz AFQVGTGXKPJKNQ-GOSISDBHSA-N 0 2 422.401 2.828 50 5 HFBALN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O ZINC000035877055 569063839 /nfs/dbraw/zinc/06/38/39/569063839.db2.gz ISZQITOHQXECQG-UHFFFAOYSA-N 0 2 418.365 2.744 50 5 HFBALN COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000033912067 559292289 /nfs/dbraw/zinc/29/22/89/559292289.db2.gz AFQVGTGXKPJKNQ-SFHVURJKSA-N 0 2 422.401 2.828 50 5 HFBALN COc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2 ZINC000015732043 568982076 /nfs/dbraw/zinc/98/20/76/568982076.db2.gz JXBWWXAJTFHENE-UHFFFAOYSA-N 0 2 409.445 2.839 50 5 HFBALN COc1cc(CCNC(=O)c2c[nH]c3nc(C)ccc3c2=O)c([N+](=O)[O-])cc1OC ZINC000040122823 571178541 /nfs/dbraw/zinc/17/85/41/571178541.db2.gz GZDLOPWURHOXQB-UHFFFAOYSA-N 0 2 412.402 2.542 50 5 HFBALN O=C1N[C@H](c2ccccc2[N+](=O)[O-])C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000009090197 571220384 /nfs/dbraw/zinc/22/03/84/571220384.db2.gz XHWWAARUXDSGHW-ZOWXZIJZSA-N 0 2 415.349 2.760 50 5 HFBALN Cn1nc(-c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)ccc1=O ZINC000010324906 571300420 /nfs/dbraw/zinc/30/04/20/571300420.db2.gz WKGLBBCZRPWSOQ-UHFFFAOYSA-N 0 2 420.834 2.810 50 5 HFBALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)no1 ZINC000001807193 569053530 /nfs/dbraw/zinc/05/35/30/569053530.db2.gz YDOXZYDKIDASRR-UHFFFAOYSA-N 0 2 402.388 2.944 50 5 HFBALN O=C1N[C@H](c2cccc([N+](=O)[O-])c2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000013303155 569410658 /nfs/dbraw/zinc/41/06/58/569410658.db2.gz NQSQSODDYSCIEY-JMSVASOKSA-N 0 2 415.349 2.760 50 5 HFBALN