smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccccc3C(F)(F)F)o2)[nH]1 ZINC000013943429 570883294 /nfs/dbraw/zinc/88/32/94/570883294.db2.gz RIVPIDALPSUTDB-FNORWQNLSA-N 0 2 393.277 3.833 50 5 GHBALN O=C(Nc1nc(-c2ccc3c(c2)CCO3)cs1)c1ccc([N+](=O)[O-])c(O)c1 ZINC000012763946 571013961 /nfs/dbraw/zinc/01/39/61/571013961.db2.gz MPJVFNVMALYXLP-UHFFFAOYSA-N 0 2 383.385 3.611 50 5 GHBALN Cc1nc(-c2ccc(CCNC(=O)c3ccc([N+](=O)[O-])c(O)c3)cc2)cs1 ZINC000012621529 204432333 /nfs/dbraw/zinc/43/23/33/204432333.db2.gz WNAHKSMJRTZIGC-UHFFFAOYSA-N 0 2 383.429 3.705 50 5 GHBALN O=C(Cc1cccc2ccccc21)NC(=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000035864432 570466193 /nfs/dbraw/zinc/46/61/93/570466193.db2.gz WHAYKUIMDHFFTI-UHFFFAOYSA-N 0 2 381.413 3.509 50 5 GHBALN COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000007708306 204247357 /nfs/dbraw/zinc/24/73/57/204247357.db2.gz QJFLNBKMZQHIRR-UHFFFAOYSA-N 0 2 377.205 3.711 50 5 GHBALN O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(F)cc2F)cc1C(F)(F)F ZINC000008195578 204266077 /nfs/dbraw/zinc/26/60/77/204266077.db2.gz CZSVMRFYOJRPJR-UHFFFAOYSA-N 0 2 382.266 3.693 50 5 GHBALN O=c1nc(COCC(F)(F)F)[nH]c2cc(-c3cccc([N+](=O)[O-])c3)sc21 ZINC000053850989 205138438 /nfs/dbraw/zinc/13/84/38/205138438.db2.gz LVPYQUOKNZWWKX-UHFFFAOYSA-N 0 2 385.323 3.639 50 5 GHBALN CC1=C(C(=O)OCCCc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])CC(=O)N1 ZINC000004548932 204051577 /nfs/dbraw/zinc/05/15/77/204051577.db2.gz KULDOWIOIOZYNR-GOSISDBHSA-N 0 2 394.427 3.648 50 5 GHBALN Cc1[nH][nH]c(=O)c1C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1c(C)[nH][nH]c1=O ZINC000004549677 204051909 /nfs/dbraw/zinc/05/19/09/204051909.db2.gz UHQNDCMQRVZGGC-UHFFFAOYSA-N 0 2 395.375 3.509 50 5 GHBALN O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000001505135 570250091 /nfs/dbraw/zinc/25/00/91/570250091.db2.gz RYTGAHMTCFDTRM-UHFFFAOYSA-N 0 2 391.630 3.812 50 5 GHBALN Cc1c(NS(=O)(=O)c2ccc(Br)s2)cccc1[N+](=O)[O-] ZINC000001117398 570753917 /nfs/dbraw/zinc/75/39/17/570753917.db2.gz FIXZMLVMVHTDPA-UHFFFAOYSA-N 0 2 377.241 3.528 50 5 GHBALN Cc1cc(Nc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@@H]4C3=O)cc2[N+](=O)[O-])on1 ZINC000102785304 570863537 /nfs/dbraw/zinc/86/35/37/570863537.db2.gz ZJGNAEMHSFXWFH-GDLCADMTSA-N 0 2 384.392 3.560 50 5 GHBALN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1O[C@H](C)CC ZINC000013468248 570953608 /nfs/dbraw/zinc/95/36/08/570953608.db2.gz DSADXIMEVUBUNH-BPOWMSRESA-N 0 2 375.381 3.542 50 5 GHBALN O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004551653 204052296 /nfs/dbraw/zinc/05/22/96/204052296.db2.gz YKODGHXDJGBPQZ-UHFFFAOYSA-N 0 2 380.231 3.864 50 5 GHBALN CCc1c(C)sc(NC(=S)Nc2cc([N+](=O)[O-])ccc2O)c1C(=O)OC ZINC000035884018 570471519 /nfs/dbraw/zinc/47/15/19/570471519.db2.gz QTCSKYJVYMRUQV-UHFFFAOYSA-N 0 2 395.462 3.828 50 5 GHBALN O=C(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000003991786 204023141 /nfs/dbraw/zinc/02/31/41/204023141.db2.gz AEPZLELXAZPBSM-UHFFFAOYSA-N 0 2 397.412 3.648 50 5 GHBALN COc1cccc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1O ZINC000004550412 204052572 /nfs/dbraw/zinc/05/25/72/204052572.db2.gz FIGGNKGHHWOLDK-DHDCSXOGSA-N 0 2 386.385 3.546 50 5 GHBALN COCc1cc(C)nc2sc3c([nH]c(-c4ccccc4[N+](=O)[O-])nc3=O)c21 ZINC000078549431 205375529 /nfs/dbraw/zinc/37/55/29/205375529.db2.gz VHTFURCFKDMCPF-UHFFFAOYSA-N 0 2 382.401 3.975 50 5 GHBALN O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 ZINC000005234910 570523546 /nfs/dbraw/zinc/52/35/46/570523546.db2.gz ZNZXEISUNCTGRB-UHFFFAOYSA-N 0 2 391.630 3.812 50 5 GHBALN O=C(CSc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004550993 204052326 /nfs/dbraw/zinc/05/23/26/204052326.db2.gz GALFJADHFVCISG-UHFFFAOYSA-N 0 2 391.880 3.689 50 5 GHBALN CCCCOc1ccc2ccccc2c1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-] ZINC000005041440 204105908 /nfs/dbraw/zinc/10/59/08/204105908.db2.gz XDXTURAGOILRRC-MDZDMXLPSA-N 0 2 381.388 3.886 50 5 GHBALN CCCCc1nnc2n1N1C(=CS[C@H]1c1ccc(O)c([N+](=O)[O-])c1)S2 ZINC000020730643 900176158 /nfs/dbraw/zinc/17/61/58/900176158.db2.gz HYRXSKRPAHBZLZ-AWEZNQCLSA-N 0 2 377.451 3.523 50 5 GHBALN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000012989370 204473913 /nfs/dbraw/zinc/47/39/13/204473913.db2.gz ZEWNFSSCIOYPIZ-ZDUSSCGKSA-N 0 2 383.429 3.930 50 5 GHBALN Cc1cc(Nc2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2[N+](=O)[O-])on1 ZINC000104798185 570905598 /nfs/dbraw/zinc/90/55/98/570905598.db2.gz ZJGNAEMHSFXWFH-LERXQTSPSA-N 0 2 384.392 3.560 50 5 GHBALN CCCCc1nnc2n1N1C(=CS[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)S2 ZINC000020730647 207211728 /nfs/dbraw/zinc/21/17/28/207211728.db2.gz HYRXSKRPAHBZLZ-CQSZACIVSA-N 0 2 377.451 3.523 50 5 GHBALN COC(=O)c1c(C)c(C)sc1NC(=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000035884015 570471414 /nfs/dbraw/zinc/47/14/14/570471414.db2.gz JJBMRLNEBHYFTB-UHFFFAOYSA-N 0 2 381.435 3.574 50 5 GHBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cn(Cc3ccccc3)c3ccccc23)[nH]1 ZINC000005064303 570408986 /nfs/dbraw/zinc/40/89/86/570408986.db2.gz WBTORKRITLRPEX-ZHACJKMWSA-N 0 2 388.383 3.557 50 5 GHBALN COC(=O)NC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000001040675 206344183 /nfs/dbraw/zinc/34/41/83/206344183.db2.gz KYFIOXHVUGJGHS-UHFFFAOYSA-N 0 2 384.266 3.902 50 5 GHBALN O=C1OC(c2ccccc2)=N/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1 ZINC000035396482 570348199 /nfs/dbraw/zinc/34/81/99/570348199.db2.gz FIWWTJPYAJPJOR-LFIBNONCSA-N 0 2 376.324 3.905 50 5 GHBALN Cc1cc(Nc2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@@H]4C3=O)cc2[N+](=O)[O-])on1 ZINC000102785307 570863515 /nfs/dbraw/zinc/86/35/15/570863515.db2.gz ZJGNAEMHSFXWFH-HONMWMINSA-N 0 2 384.392 3.560 50 5 GHBALN O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc([N+](=O)[O-])cc1O ZINC000008014951 863001063 /nfs/dbraw/zinc/00/10/63/863001063.db2.gz NCPKFJILJNMSIF-UHFFFAOYSA-N 0 2 378.797 3.561 50 5 GHBALN COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc([N+](=O)[O-])c1O ZINC000015016072 207041584 /nfs/dbraw/zinc/04/15/84/207041584.db2.gz LBWNPEJGCUOVKK-WCIBSUBMSA-N 0 2 391.177 3.564 50 5 GHBALN O=C(c1ccccc1)[C@@H]1[C@H](c2ccco2)[C@@H]([N+](=O)[O-])[C@H]2c3ccccc3C=NN21 ZINC000016037234 570313092 /nfs/dbraw/zinc/31/30/92/570313092.db2.gz GYTQWQDOZABPNL-NCYKPQTJSA-N 0 2 387.395 3.664 50 5 GHBALN Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)sc2c1 ZINC000024754837 570289947 /nfs/dbraw/zinc/28/99/47/570289947.db2.gz WCHHLBSGOFOECP-UHFFFAOYSA-N 0 2 383.838 3.967 50 5 GHBALN COCc1cccc(NS(=O)(=O)c2c(Cl)ccc([N+](=O)[O-])c2Cl)c1 ZINC000328596085 206231092 /nfs/dbraw/zinc/23/10/92/206231092.db2.gz RULUHNDJBKJYTC-UHFFFAOYSA-N 0 2 391.232 3.849 50 5 GHBALN O=C(c1ccccc1)[C@@H]1[C@H](c2ccco2)[C@@H]([N+](=O)[O-])[C@@H]2c3ccccc3C=NN12 ZINC000229850446 206259866 /nfs/dbraw/zinc/25/98/66/206259866.db2.gz GYTQWQDOZABPNL-MHTWAQMVSA-N 0 2 387.395 3.664 50 5 GHBALN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2OC(F)F)ccc1Cl ZINC000007159026 570502293 /nfs/dbraw/zinc/50/22/93/570502293.db2.gz CSDUXAMNOKDOCT-UHFFFAOYSA-N 0 2 378.740 3.650 50 5 GHBALN COc1ccc([N+](=O)[O-])cc1NCC(=O)Nc1ccc(C)cc1Br ZINC000005689454 570810950 /nfs/dbraw/zinc/81/09/50/570810950.db2.gz VJZFBTKIZBRNMJ-UHFFFAOYSA-N 0 2 394.225 3.725 50 5 GHBALN CC(C)(C)c1nc2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc2o1 ZINC000032097431 207393691 /nfs/dbraw/zinc/39/36/91/207393691.db2.gz GBKAJLJTAJOZOH-UHFFFAOYSA-N 0 2 375.406 3.834 50 5 GHBALN O=C(Nc1nnc(-c2cc(Cl)sc2Cl)o1)c1ccc([N+](=O)[O-])o1 ZINC000036646818 570782355 /nfs/dbraw/zinc/78/23/55/570782355.db2.gz ZLWLILOXYYDIPG-UHFFFAOYSA-N 0 2 375.149 3.858 50 5 GHBALN O=[N+]([O-])c1cccc(CSC2=Nc3ccc(Cl)cc3S(=O)(=O)N2)c1 ZINC000012361124 570391507 /nfs/dbraw/zinc/39/15/07/570391507.db2.gz BYXVYGGBKSOJHS-UHFFFAOYSA-N 0 2 383.838 3.652 50 5 GHBALN Cc1nc(-c2ccc(CCNC(=O)c3ccc([N+](=O)[O-])c(O)c3)s2)cs1 ZINC000012397194 570646647 /nfs/dbraw/zinc/64/66/47/570646647.db2.gz RJYPAPZKNLOQKI-UHFFFAOYSA-N 0 2 389.458 3.766 50 5 GHBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000001230816 209316670 /nfs/dbraw/zinc/31/66/70/209316670.db2.gz KJBLJLIDRXSYLK-UHFFFAOYSA-N 0 2 384.413 3.975 50 5 GHBALN O=C(Nc1ccc2nc(N3CCCC3)sc2c1)c1ccc([N+](=O)[O-])c(O)c1 ZINC000035262627 210676000 /nfs/dbraw/zinc/67/60/00/210676000.db2.gz GXOFJHFSZDLLJM-UHFFFAOYSA-N 0 2 384.417 3.763 50 5 GHBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000001514692 209331871 /nfs/dbraw/zinc/33/18/71/209331871.db2.gz HQBBAWXZEPXPMX-UHFFFAOYSA-N 0 2 395.849 3.594 50 5 GHBALN O=[N+]([O-])c1ccc(NS(=O)(=O)c2cccc(F)c2F)cc1C(F)(F)F ZINC000095457188 211242370 /nfs/dbraw/zinc/24/23/70/211242370.db2.gz UXGRAOPSUBPAQH-UHFFFAOYSA-N 0 2 382.266 3.693 50 5 GHBALN COc1ccc([N+](=O)[O-])cc1NC(=O)c1[nH]nc2c1CSc1ccccc1-2 ZINC000020902325 210368471 /nfs/dbraw/zinc/36/84/71/210368471.db2.gz AZJAEFYASZGJDT-UHFFFAOYSA-N 0 2 382.401 3.852 50 5 GHBALN Cc1nc(-c2ccc(CNC(=O)c3ccc([N+](=O)[O-])c(O)c3)s2)cs1 ZINC000036448824 570709917 /nfs/dbraw/zinc/70/99/17/570709917.db2.gz ZWUKHYBNCHCUDA-UHFFFAOYSA-N 0 2 375.431 3.724 50 5 GHBALN O=C(c1ccccc1)[C@@H]1[C@@H](c2ccco2)[C@H]([N+](=O)[O-])[C@@H]2c3ccccc3C=NN12 ZINC000004886847 570356295 /nfs/dbraw/zinc/35/62/95/570356295.db2.gz GYTQWQDOZABPNL-TUFLPTIASA-N 0 2 387.395 3.664 50 5 GHBALN Cc1nc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2s1 ZINC000008036106 221024798 /nfs/dbraw/zinc/02/47/98/221024798.db2.gz OKMPZNIJKXIJTH-UHFFFAOYSA-N 0 2 383.838 3.967 50 5 GHBALN CC(C)Sc1ccc(Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])o3)o2)cc1 ZINC000036660489 570783150 /nfs/dbraw/zinc/78/31/50/570783150.db2.gz RYKFPQVZOXVHTQ-UHFFFAOYSA-N 0 2 388.405 3.914 50 5 GHBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccccc3C(F)(F)F)o2)[nH]1 ZINC000032687753 570735793 /nfs/dbraw/zinc/73/57/93/570735793.db2.gz RIVPIDALPSUTDB-ALCCZGGFSA-N 0 2 393.277 3.833 50 5 GHBALN CCOc1cc(-c2nc(=O)c3c4c(sc3[nH]2)CCCC4)cc([N+](=O)[O-])c1O ZINC000015009128 210142311 /nfs/dbraw/zinc/14/23/11/210142311.db2.gz RWZGMQXFAWJQMY-UHFFFAOYSA-N 0 2 387.417 3.543 50 5 GHBALN Cc1cc(Nc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2[N+](=O)[O-])on1 ZINC000230093699 862120744 /nfs/dbraw/zinc/12/07/44/862120744.db2.gz ZJGNAEMHSFXWFH-ZLKJLUDKSA-N 0 2 384.392 3.560 50 5 GHBALN Cc1nn(-c2ccccc2)c(C)c1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000008777960 856360671 /nfs/dbraw/zinc/36/06/71/856360671.db2.gz IVGBDSCSNRCNBL-UHFFFAOYSA-N 0 2 386.433 3.507 50 5 GHBALN O=c1nc2n(-c3cccc(C(F)(F)F)c3)c3cc(Cl)ccc3cc-2c(=O)[nH]1 ZINC000002254158 209352944 /nfs/dbraw/zinc/35/29/44/209352944.db2.gz YOQRPOSJGRGMMK-UHFFFAOYSA-N 0 2 391.736 3.851 50 5 GHBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(Br)c(Cl)c1 ZINC000006083653 570238514 /nfs/dbraw/zinc/23/85/14/570238514.db2.gz FKPGNGJPLSLEQP-UHFFFAOYSA-N 0 2 391.630 3.812 50 5 GHBALN O=C(c1cnn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1)c1ccccc1O ZINC000035684411 570414011 /nfs/dbraw/zinc/41/40/11/570414011.db2.gz KQGVENSRINGFHK-UHFFFAOYSA-N 0 2 377.278 3.736 50 5 GHBALN CCN1c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c3cccc(c23)C1=O ZINC000000754473 209263331 /nfs/dbraw/zinc/26/33/31/209263331.db2.gz NOKOBHQXTDNZFM-UHFFFAOYSA-N 0 2 397.412 3.529 50 5 GHBALN Cc1ccc(S(=O)(=O)Nc2c3ccccc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000004558436 209497345 /nfs/dbraw/zinc/49/73/45/209497345.db2.gz JSEQBQKZIDGOBK-UHFFFAOYSA-N 0 2 387.373 3.765 50 5 GHBALN CCOC(=O)NC(Nc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F ZINC000003878816 862621434 /nfs/dbraw/zinc/62/14/34/862621434.db2.gz ANVKUTZUSCJLKL-UHFFFAOYSA-N 0 2 375.225 3.574 50 5 GHBALN O=c1nc2n(-c3cccc(C(F)(F)F)c3)c3cccc(Cl)c3cc-2c(=O)[nH]1 ZINC000002247998 209352687 /nfs/dbraw/zinc/35/26/87/209352687.db2.gz ZNTNBDDCMOLBOO-UHFFFAOYSA-N 0 2 391.736 3.851 50 5 GHBALN COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000004828565 570284267 /nfs/dbraw/zinc/28/42/67/570284267.db2.gz NLMOENVMGPSTBJ-UHFFFAOYSA-N 0 2 377.205 3.711 50 5 GHBALN O=c1nc(CSc2nc3ccc([N+](=O)[O-])cc3s2)[nH]c2ccsc21 ZINC000005643658 570679185 /nfs/dbraw/zinc/67/91/85/570679185.db2.gz RMSHZWCYDRQYBW-UHFFFAOYSA-N 0 2 376.444 3.795 50 5 GHBALN Cc1noc(NC(=O)c2c(C)onc2-c2c(F)cccc2Cl)c1[N+](=O)[O-] ZINC000004350255 570676018 /nfs/dbraw/zinc/67/60/18/570676018.db2.gz SWBVJZOOBJJAOI-UHFFFAOYSA-N 0 2 380.719 3.899 50 5 GHBALN O=C(c1ccccc1)[C@@H]1[C@@H](c2ccco2)[C@H]([N+](=O)[O-])[C@H]2c3ccccc3C=NN21 ZINC000004886841 220784951 /nfs/dbraw/zinc/78/49/51/220784951.db2.gz GYTQWQDOZABPNL-WOZUAGRISA-N 0 2 387.395 3.664 50 5 GHBALN Cc1nn(-c2ccc(C)cc2)c(C)c1NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000012536172 221203829 /nfs/dbraw/zinc/20/38/29/221203829.db2.gz HISXFQSQEGQCGL-UHFFFAOYSA-N 0 2 386.433 3.507 50 5 GHBALN CC(=O)Nc1cc([N+](=O)[O-])c(NS(=O)(=O)c2ccccc2)c2ccccc12 ZINC000004526660 570841066 /nfs/dbraw/zinc/84/10/66/570841066.db2.gz DPMOCQDIQBGLBA-UHFFFAOYSA-N 0 2 385.401 3.507 50 5 GHBALN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000012989366 221252948 /nfs/dbraw/zinc/25/29/48/221252948.db2.gz ZEWNFSSCIOYPIZ-CYBMUJFWSA-N 0 2 383.429 3.930 50 5 GHBALN COc1cccc2cc(-c3nnc(NC(=O)c4ccc([N+](=O)[O-])s4)o3)oc21 ZINC000009166805 212164179 /nfs/dbraw/zinc/16/41/79/212164179.db2.gz AMDJKHCHSAMIOY-UHFFFAOYSA-N 0 2 386.345 3.713 50 5 GHBALN CCNc1cc(C(=O)c2cc(Cl)ccc2O)cn2c(=O)c3ccccc3nc12 ZINC000009578689 221085921 /nfs/dbraw/zinc/08/59/21/221085921.db2.gz WWMCBDTZRXUJOI-UHFFFAOYSA-N 0 2 393.830 3.870 50 5 GHBALN Cc1csc(Nc2cccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c2)n1 ZINC000048312124 570233875 /nfs/dbraw/zinc/23/38/75/570233875.db2.gz RTTJEOVWLVKICO-UHFFFAOYSA-N 0 2 390.446 3.904 50 5 GHBALN O=[N+]([O-])c1ccc(CSC2=Nc3ccc(Cl)cc3S(=O)(=O)N2)cc1 ZINC000012361110 570391502 /nfs/dbraw/zinc/39/15/02/570391502.db2.gz WTSHWJNGMACDAY-UHFFFAOYSA-N 0 2 383.838 3.652 50 5 GHBALN O=C(c1ccccc1)[C@@H]1[C@H](c2ccco2)[C@H]([N+](=O)[O-])[C@H]2c3ccccc3C=NN21 ZINC000009301108 221076711 /nfs/dbraw/zinc/07/67/11/221076711.db2.gz GYTQWQDOZABPNL-CGXNFDGLSA-N 0 2 387.395 3.664 50 5 GHBALN Cc1ccc(C)c(NS(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])c1 ZINC000058343842 222051027 /nfs/dbraw/zinc/05/10/27/222051027.db2.gz QKQHYUCEZVWPRY-UHFFFAOYSA-N 0 2 385.239 3.775 50 5 GHBALN O=[N+]([O-])c1cc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1[O-] ZINC000004980402 570385908 /nfs/dbraw/zinc/38/59/08/570385908.db2.gz CIQHZJDCXUEBPZ-UHFFFAOYSA-N 0 2 381.354 3.641 50 5 GHBALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1 ZINC000005582775 570661042 /nfs/dbraw/zinc/66/10/42/570661042.db2.gz SLPKSULAAAEETP-UHFFFAOYSA-N 0 2 395.849 3.594 50 5 GHBALN CCc1ccc(-c2csc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000008195496 221030882 /nfs/dbraw/zinc/03/08/82/221030882.db2.gz HJUFINVVHZZSGC-UHFFFAOYSA-N 0 2 389.458 3.503 50 5 GHBALN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCCC1=CCCCC1 ZINC000005689517 570810784 /nfs/dbraw/zinc/81/07/84/570810784.db2.gz YQNJTTQWISCLPD-UHFFFAOYSA-N 0 2 379.482 3.682 50 5 GHBALN Cc1cc(C)c(S(=O)(=O)Nc2nsc(-c3ccccc3)n2)cc1[N+](=O)[O-] ZINC000170617353 570876469 /nfs/dbraw/zinc/87/64/69/570876469.db2.gz YEDMXWULLSYOPY-UHFFFAOYSA-N 0 2 390.446 3.531 50 5 GHBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000000854672 212190332 /nfs/dbraw/zinc/19/03/32/212190332.db2.gz LVEDUOGXGSFLNW-UHFFFAOYSA-N 0 2 377.205 3.711 50 5 GHBALN COc1ccc(S(=O)(=O)Nc2ccc(OC3CCCC3)cc2)c([N+](=O)[O-])c1 ZINC000028260744 900374685 /nfs/dbraw/zinc/37/46/85/900374685.db2.gz DIJHIXXWRYQEBZ-UHFFFAOYSA-N 0 2 392.433 3.726 50 5 GHBALN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1O[C@@H](C)CC ZINC000013468246 221269585 /nfs/dbraw/zinc/26/95/85/221269585.db2.gz DSADXIMEVUBUNH-JYKYSHPRSA-N 0 2 375.381 3.542 50 5 GHBALN O=C(c1ccccc1)[C@@H]1[C@H](c2ccco2)[C@H]([N+](=O)[O-])[C@@H]2c3ccccc3C=NN12 ZINC000247306652 534745665 /nfs/dbraw/zinc/74/56/65/534745665.db2.gz GYTQWQDOZABPNL-ANULTFPQSA-N 0 2 387.395 3.664 50 5 GHBALN O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1CCCc1ccccc1 ZINC000037219702 570849782 /nfs/dbraw/zinc/84/97/82/570849782.db2.gz DDEYFOUPZMMJET-ATVHPVEESA-N 0 2 384.413 3.970 50 5 GHBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)[nH]1 ZINC000015009189 221325868 /nfs/dbraw/zinc/32/58/68/221325868.db2.gz NEMDOYZLNBBOSV-GQCTYLIASA-N 0 2 393.277 3.833 50 5 GHBALN