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-])cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c1O ZINC000409217207 559245503 /nfs/dbraw/zinc/24/55/03/559245503.db2.gz OAQYZDHHEZAVGX-MKMNVTDBSA-N 0 1 406.803 4.203 40 5 HIBBMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(OCCc2ccccc2)c1 ZINC000223652875 569030846 /nfs/dbraw/zinc/03/08/46/569030846.db2.gz HZXGWQNZLKSOBP-UHFFFAOYSA-N 0 1 412.467 4.326 40 5 HIBBMN O=C(CSc1nc(-c2ccccc2Cl)n[nH]1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009198351 569391825 /nfs/dbraw/zinc/39/18/25/569391825.db2.gz YHRWARYRZSSTGX-UHFFFAOYSA-N 0 1 424.269 4.418 40 5 HIBBMN CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc([N+](=O)[O-])c1O ZINC000106698351 560893116 /nfs/dbraw/zinc/89/31/16/560893116.db2.gz FKSCYUKVGHJLLS-SXGWCWSVSA-N 0 1 418.402 4.075 40 5 HIBBMN O=C(CSc1nc(-c2ccccc2Cl)n[nH]1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000019928202 568585686 /nfs/dbraw/zinc/58/56/86/568585686.db2.gz JVPWYFBKVNIYOJ-UHFFFAOYSA-N 0 1 424.269 4.418 40 5 HIBBMN Cc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2O)cc1[N+](=O)[O-] ZINC000408628525 559222220 /nfs/dbraw/zinc/22/22/20/559222220.db2.gz UKWNDFXAOOBFDO-UHFFFAOYSA-N 0 1 400.243 4.042 40 5 HIBBMN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000216450872 568824970 /nfs/dbraw/zinc/82/49/70/568824970.db2.gz NONXOILHDJHZDO-UHFFFAOYSA-N 0 1 400.412 4.197 40 5 HIBBMN COc1ccc(Cl)cc1-c1n[nH]c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1 ZINC000408637655 559222642 /nfs/dbraw/zinc/22/26/42/559222642.db2.gz MLVOUBFZSXIYAK-UHFFFAOYSA-N 0 1 407.795 4.101 40 5 HIBBMN Cc1ccc2[nH]c(-c3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)nc2c1 ZINC000021141875 568670670 /nfs/dbraw/zinc/67/06/70/568670670.db2.gz SIIRUFJPQQOFDD-UHFFFAOYSA-N 0 1 408.439 4.247 40 5 HIBBMN Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)[nH]c2c1 ZINC000021141875 568670673 /nfs/dbraw/zinc/67/06/73/568670673.db2.gz SIIRUFJPQQOFDD-UHFFFAOYSA-N 0 1 408.439 4.247 40 5 HIBBMN Cc1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)n[nH]2)c([N+](=O)[O-])c1 ZINC000009198293 569391851 /nfs/dbraw/zinc/39/18/51/569391851.db2.gz FNLRURRYXYKOGB-UHFFFAOYSA-N 0 1 403.851 4.073 40 5 HIBBMN CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc([N+](=O)[O-])c1O ZINC000222653580 568766808 /nfs/dbraw/zinc/76/68/08/568766808.db2.gz CBXJCJGUVSUXHP-FSPWUOQZSA-N 0 1 414.487 4.074 40 5 HIBBMN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000006478236 569332937 /nfs/dbraw/zinc/33/29/37/569332937.db2.gz SAEWYXSHHTWUMX-UHFFFAOYSA-N 0 1 403.851 4.073 40 5 HIBBMN CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@H](CC)N32)cc([N+](=O)[O-])c1O ZINC000260755888 568737521 /nfs/dbraw/zinc/73/75/21/568737521.db2.gz CBXJCJGUVSUXHP-MORSLUCNSA-N 0 1 414.487 4.074 40 5 HIBBMN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN(Cc2ccccc2Cl)C1 ZINC000038856312 571087902 /nfs/dbraw/zinc/08/79/02/571087902.db2.gz MWUGRMHGEXPNLQ-OAHLLOKOSA-N 0 1 403.866 4.108 40 5 HIBBMN Cc1ccc(NC(=O)CSc2nc3ccc(Br)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000020765360 568641711 /nfs/dbraw/zinc/64/17/11/568641711.db2.gz XYYBBKMESIMZID-UHFFFAOYSA-N 0 1 421.276 4.273 40 5 HIBBMN Cc1cccc(-c2n[nH]c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2)c1 ZINC000216028176 568813423 /nfs/dbraw/zinc/81/34/23/568813423.db2.gz AVEKEIBOALKOOE-UHFFFAOYSA-N 0 1 403.851 4.073 40 5 HIBBMN Cc1cccc(-c2n[nH]c(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2)c1 ZINC000005520074 560626850 /nfs/dbraw/zinc/62/68/50/560626850.db2.gz ZYUUHSPXOWNDOC-UHFFFAOYSA-N 0 1 403.851 4.073 40 5 HIBBMN CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc([N+](=O)[O-])c1O ZINC000409130887 560681867 /nfs/dbraw/zinc/68/18/67/560681867.db2.gz OATFTZHGOXGLCO-MHWRWJLKSA-N 0 1 406.460 4.316 40 5 HIBBMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Br)c(Cl)c1 ZINC000014398910 560841916 /nfs/dbraw/zinc/84/19/16/560841916.db2.gz ZNZSGCCMNZEERA-UHFFFAOYSA-N 0 1 405.657 4.120 40 5 HIBBMN CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000106701855 560893262 /nfs/dbraw/zinc/89/32/62/560893262.db2.gz FFFPMMVBOJGCDN-YVLHZVERSA-N 0 1 414.439 4.244 40 5 HIBBMN Cc1ccccc1-c1n[nH]c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000020195643 568593170 /nfs/dbraw/zinc/59/31/70/568593170.db2.gz QDXKKNBHUFGQGY-UHFFFAOYSA-N 0 1 403.851 4.073 40 5 HIBBMN CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc([N+](=O)[O-])c1O ZINC000222653710 568766859 /nfs/dbraw/zinc/76/68/59/568766859.db2.gz CBXJCJGUVSUXHP-JEBQAFNWSA-N 0 1 414.487 4.074 40 5 HIBBMN Cc1nn(-c2ccccc2)c(Cl)c1-c1n[nH]c2nc3nc4ccc(C)cc4c-3nn12 ZINC000261365084 568819520 /nfs/dbraw/zinc/81/95/20/568819520.db2.gz PWTZQWVFIFTTJM-UHFFFAOYSA-N 0 1 414.860 4.277 40 5 HIBBMN Cc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1 ZINC000005869009 568826461 /nfs/dbraw/zinc/82/64/61/568826461.db2.gz VDORIOXEZKCYIK-UHFFFAOYSA-N 0 1 403.851 4.073 40 5 HIBBMN COc1cc(/C=C2\SC(Nc3cc(Cl)ccc3C)NC2=O)cc([N+](=O)[O-])c1O ZINC000408807453 560642811 /nfs/dbraw/zinc/64/28/11/560642811.db2.gz CMSJKKQJLQVDJB-UHFFFAOYSA-N 0 1 420.854 4.034 40 5 HIBBMN COc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1O ZINC000106689145 560892949 /nfs/dbraw/zinc/89/29/49/560892949.db2.gz FNOXWWANFMOHEK-CHHVJCJISA-N 0 1 420.830 4.199 40 5 HIBBMN O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000020763693 568641763 /nfs/dbraw/zinc/64/17/63/568641763.db2.gz MDAJMEZWCYRJKZ-UHFFFAOYSA-N 0 1 424.269 4.418 40 5 HIBBMN CCOc1cc([C@H]2[C@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc([N+](=O)[O-])c1O ZINC000222653782 568766884 /nfs/dbraw/zinc/76/68/84/568766884.db2.gz CBXJCJGUVSUXHP-BVGQSLNGSA-N 0 1 414.487 4.074 40 5 HIBBMN CCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)c1O ZINC000106704031 560893242 /nfs/dbraw/zinc/89/32/42/560893242.db2.gz NPHJZXWKGFMZKK-MFOYZWKCSA-N 0 1 414.439 4.244 40 5 HIBBMN O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)c1ccc([N+](=O)[O-])cc1 ZINC000000714156 568464782 /nfs/dbraw/zinc/46/47/82/568464782.db2.gz TWMDUQQGUDWVMN-UHFFFAOYSA-N 0 1 419.260 4.117 40 5 HIBBMN CC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)cc2Cl ZINC000016779775 569262818 /nfs/dbraw/zinc/26/28/18/569262818.db2.gz BMZRPVDAWVTJJV-UHFFFAOYSA-N 0 1 408.819 4.306 40 5 HIBBMN COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000039768595 571134383 /nfs/dbraw/zinc/13/43/83/571134383.db2.gz COAVSWLVJFJASZ-UHFFFAOYSA-N 0 1 403.866 4.108 40 5 HIBBMN O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000019927315 568585666 /nfs/dbraw/zinc/58/56/66/568585666.db2.gz BKYFTTSBNUAIBX-UHFFFAOYSA-N 0 1 419.260 4.117 40 5 HIBBMN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2ccccc2Cl)n[nH]1 ZINC000009198229 557018020 /nfs/dbraw/zinc/01/80/20/557018020.db2.gz IZIZHKCJFNXSBA-UHFFFAOYSA-N 0 1 403.851 4.073 40 5 HIBBMN CCOc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000106706890 560893234 /nfs/dbraw/zinc/89/32/34/560893234.db2.gz GYRZPGDZQKGTQP-YVLHZVERSA-N 0 1 414.439 4.244 40 5 HIBBMN COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 ZINC000009063229 569342373 /nfs/dbraw/zinc/34/23/73/569342373.db2.gz HJKZPMKDCRDFPF-UHFFFAOYSA-N 0 1 403.866 4.108 40 5 HIBBMN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCCN(Cc2ccccc2Cl)C1 ZINC000038856315 571088035 /nfs/dbraw/zinc/08/80/35/571088035.db2.gz MWUGRMHGEXPNLQ-HNNXBMFYSA-N 0 1 403.866 4.108 40 5 HIBBMN CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000106690060 560892976 /nfs/dbraw/zinc/89/29/76/560892976.db2.gz CWUNXVFCFQIRMX-SXGWCWSVSA-N 0 1 418.402 4.075 40 5 HIBBMN O=C(CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)Nc1cccc([N+](=O)[O-])c1 ZINC000020195580 568593287 /nfs/dbraw/zinc/59/32/87/568593287.db2.gz BQXJFCDGKBAXFJ-UHFFFAOYSA-N 0 1 424.269 4.418 40 5 HIBBMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000007342085 569336969 /nfs/dbraw/zinc/33/69/69/569336969.db2.gz VDMAXLZQFXTNSS-UHFFFAOYSA-N 0 1 404.835 4.017 40 5 HIBBMN COc1cc(/C=C2\SC(Nc3ccc(Cl)cc3C)NC2=O)cc([N+](=O)[O-])c1O ZINC000408810622 559227706 /nfs/dbraw/zinc/22/77/06/559227706.db2.gz KGRYNJCQAPIBKC-UHFFFAOYSA-N 0 1 420.854 4.034 40 5 HIBBMN Cc1cc(C)c(NC(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)c([N+](=O)[O-])c1 ZINC000019928763 568585688 /nfs/dbraw/zinc/58/56/88/568585688.db2.gz VXIFEQIXNVZNHZ-UHFFFAOYSA-N 0 1 417.878 4.381 40 5 HIBBMN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc2ccc(Br)cc2[nH]1 ZINC000020765339 568641769 /nfs/dbraw/zinc/64/17/69/568641769.db2.gz ZCGHZLCAWXESAQ-UHFFFAOYSA-N 0 1 421.276 4.273 40 5 HIBBMN CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3SC[C@H](CC)N32)cc([N+](=O)[O-])c1O ZINC000260755884 568737533 /nfs/dbraw/zinc/73/75/33/568737533.db2.gz CBXJCJGUVSUXHP-DOPJRALCSA-N 0 1 414.487 4.074 40 5 HIBBMN CCOc1cc([C@H]2[C@@H](c3ccccn3)N=C3SC[C@@H](CC)N32)cc([N+](=O)[O-])c1O ZINC000222653647 568766931 /nfs/dbraw/zinc/76/69/31/568766931.db2.gz CBXJCJGUVSUXHP-XWIAVFTESA-N 0 1 414.487 4.074 40 5 HIBBMN COc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c1O ZINC000409188825 560688144 /nfs/dbraw/zinc/68/81/44/560688144.db2.gz AWKSOPRNMLPYKP-VGOFMYFVSA-N 0 1 406.803 4.203 40 5 HIBBMN O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000028831426 568810674 /nfs/dbraw/zinc/81/06/74/568810674.db2.gz PKBVIKJSSWYXRA-UHFFFAOYSA-N 0 1 424.269 4.418 40 5 HIBBMN CC(C)(C)c1ccc(-c2n[nH]c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000009199632 569391805 /nfs/dbraw/zinc/39/18/05/569391805.db2.gz QQHAHEKLKBKSRJ-UHFFFAOYSA-N 0 1 411.487 4.408 40 5 HIBBMN Cc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)c([N+](=O)[O-])c1 ZINC000020763673 568642006 /nfs/dbraw/zinc/64/20/06/568642006.db2.gz FWUWDDIFRUMQAS-UHFFFAOYSA-N 0 1 403.851 4.073 40 5 HIBBMN Cc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1[N+](=O)[O-] ZINC000028831421 569350353 /nfs/dbraw/zinc/35/03/53/569350353.db2.gz KTTANPCKWFFXPF-UHFFFAOYSA-N 0 1 403.851 4.073 40 5 HIBBMN Cc1ccc(NC(=O)CSc2nc3ccc(Br)cc3[nH]2)cc1[N+](=O)[O-] ZINC000020765354 568641787 /nfs/dbraw/zinc/64/17/87/568641787.db2.gz MCDFLGJCNBQPML-UHFFFAOYSA-N 0 1 421.276 4.273 40 5 HIBBMN Cc1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)n[nH]2)cc1[N+](=O)[O-] ZINC000009198271 569391828 /nfs/dbraw/zinc/39/18/28/569391828.db2.gz MAZGINZOZMHRKL-UHFFFAOYSA-N 0 1 403.851 4.073 40 5 HIBBMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)c2cccc([N+](=O)[O-])c2)n1 ZINC000007610241 569295012 /nfs/dbraw/zinc/29/50/12/569295012.db2.gz IOLUQYPGQPKCJJ-UHFFFAOYSA-N 0 1 404.835 4.017 40 5 HIBBMN Cc1c(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2O)cccc1[N+](=O)[O-] ZINC000408627604 559222092 /nfs/dbraw/zinc/22/20/92/559222092.db2.gz MGQBBOBGBLVKPL-UHFFFAOYSA-N 0 1 400.243 4.042 40 5 HIBBMN CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c1O ZINC000409122898 560679911 /nfs/dbraw/zinc/67/99/11/560679911.db2.gz CGXRKJYKWDYPFR-CXUHLZMHSA-N 0 1 406.460 4.316 40 5 HIBBMN Cc1cc(C)c(NC(=O)CSc2nc(-c3ccccc3Cl)n[nH]2)c([N+](=O)[O-])c1 ZINC000019928195 568585701 /nfs/dbraw/zinc/58/57/01/568585701.db2.gz BEAHAHIYZLCLMI-UHFFFAOYSA-N 0 1 417.878 4.381 40 5 HIBBMN COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000039763811 571134283 /nfs/dbraw/zinc/13/42/83/571134283.db2.gz CMVQLEIGOUEAOA-UHFFFAOYSA-N 0 1 403.866 4.108 40 5 HIBBMN