smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](NC[C@@H](O)Cn1cc([N+](=O)[O-])cn1)c1c(Cl)ccc(F)c1Cl ZINC000179542802 552196070 /nfs/dbraw/zinc/19/60/70/552196070.db2.gz YUOYFMXNHCLPIE-WCBMZHEXSA-N 0 1 377.203 2.949 10 5 GFBEMN C[N@@H+](CC(=O)[O-])[C@H]1CCCN(c2cc(Br)ccc2[N+](=O)[O-])CC1 ZINC000263553348 655452724 /nfs/dbraw/zinc/45/27/24/655452724.db2.gz MMQIKLUQLHHGMG-LBPRGKRZSA-N 0 1 386.246 2.733 10 5 GFBEMN O=[N+]([O-])c1ccc(N2CCC[C@@H]2CN2CCC[C@H]2CO)c(Br)c1 ZINC000301729797 563411638 /nfs/dbraw/zinc/41/16/38/563411638.db2.gz RTQMYSKEBMUYBZ-KGLIPLIRSA-N 0 1 384.274 2.783 10 5 GFBEMN CC[N@H+]1CCC[C@@H]1CN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1Cl ZINC000176730960 655253946 /nfs/dbraw/zinc/25/39/46/655253946.db2.gz UODNISBJLGGMEO-GFCCVEGCSA-N 0 1 375.878 2.661 10 5 GFBEMN CCN1CCC[C@@H]1CN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1Cl ZINC000176730960 655253951 /nfs/dbraw/zinc/25/39/51/655253951.db2.gz UODNISBJLGGMEO-GFCCVEGCSA-N 0 1 375.878 2.661 10 5 GFBEMN CC[C@H]1C[N@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1Cl ZINC000176727084 655253598 /nfs/dbraw/zinc/25/35/98/655253598.db2.gz UWJODLYDGGCJGF-QWHCGFSZSA-N 0 1 387.889 2.804 10 5 GFBEMN CCN1CCC[C@H]1CN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C ZINC000125500486 654795978 /nfs/dbraw/zinc/79/59/78/654795978.db2.gz LCEUACZKOJZHOF-LBPRGKRZSA-N 0 1 375.878 2.661 10 5 GFBEMN CC[N@H+]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C(=O)[O-])C1 ZINC000020335637 207187869 /nfs/dbraw/zinc/18/78/69/207187869.db2.gz WWZZJKBYHFHPNN-UHFFFAOYSA-N 0 1 375.406 2.985 10 5 GFBEMN O=[N+]([O-])c1ccc(N2CCC[C@H]2CN2CCC[C@@H]2CO)c(Br)c1 ZINC000301729798 563411540 /nfs/dbraw/zinc/41/15/40/563411540.db2.gz RTQMYSKEBMUYBZ-UONOGXRCSA-N 0 1 384.274 2.783 10 5 GFBEMN O=[N+]([O-])c1ccc(N2CCC[C@H]2CN2CCC[C@H]2CO)c(Br)c1 ZINC000301729796 563411781 /nfs/dbraw/zinc/41/17/81/563411781.db2.gz RTQMYSKEBMUYBZ-KBPBESRZSA-N 0 1 384.274 2.783 10 5 GFBEMN CCS(=O)(=O)c1ccc(O)c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1 ZINC000001903666 206394596 /nfs/dbraw/zinc/39/45/96/206394596.db2.gz WAKGNCAUDBOFTN-RMKNXTFCSA-N 0 1 376.390 2.746 10 5 GFBEMN C[C@H](NC[C@H](O)Cn1cc([N+](=O)[O-])cn1)c1c(Cl)ccc(F)c1Cl ZINC000179542790 552196165 /nfs/dbraw/zinc/19/61/65/552196165.db2.gz YUOYFMXNHCLPIE-WPRPVWTQSA-N 0 1 377.203 2.949 10 5 GFBEMN C[N@@H+](CC(=O)[O-])[C@@H]1CCCN(c2ccc(Br)cc2[N+](=O)[O-])CC1 ZINC000263557810 553189659 /nfs/dbraw/zinc/18/96/59/553189659.db2.gz PJRQFWNOLRMTFZ-GFCCVEGCSA-N 0 1 386.246 2.733 10 5 GFBEMN CCN1CCC[C@@H]1CN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C ZINC000125500227 654796096 /nfs/dbraw/zinc/79/60/96/654796096.db2.gz LCEUACZKOJZHOF-GFCCVEGCSA-N 0 1 375.878 2.661 10 5 GFBEMN CC[N@H+]1CCC[C@H]1CN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1Cl ZINC000176730975 655253835 /nfs/dbraw/zinc/25/38/35/655253835.db2.gz UODNISBJLGGMEO-LBPRGKRZSA-N 0 1 375.878 2.661 10 5 GFBEMN CCN1CCC[C@H]1CN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1Cl ZINC000176730975 655253840 /nfs/dbraw/zinc/25/38/40/655253840.db2.gz UODNISBJLGGMEO-LBPRGKRZSA-N 0 1 375.878 2.661 10 5 GFBEMN CC[N@@H+](CC(=O)[O-])C1CCN(c2cc(Br)ccc2[N+](=O)[O-])CC1 ZINC000263566810 655452605 /nfs/dbraw/zinc/45/26/05/655452605.db2.gz WWKWICKWMCIDCV-UHFFFAOYSA-N 0 1 386.246 2.733 10 5 GFBEMN C[N@@H+](CC(=O)[O-])[C@H]1CCCN(c2ccc(Br)cc2[N+](=O)[O-])CC1 ZINC000263557811 553189645 /nfs/dbraw/zinc/18/96/45/553189645.db2.gz PJRQFWNOLRMTFZ-LBPRGKRZSA-N 0 1 386.246 2.733 10 5 GFBEMN CC(C)COC[C@@H](O)CN[C@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C ZINC000036160441 205007786 /nfs/dbraw/zinc/00/77/86/205007786.db2.gz ZRPNOUFPEMMIME-IRXDYDNUSA-N 0 1 392.456 2.965 10 5 GFBEMN C[C@H]1CN(c2ccc(I)cc2[N+](=O)[O-])C[C@H](C)N1C ZINC000302227915 563423888 /nfs/dbraw/zinc/42/38/88/563423888.db2.gz VBSZVPOVNQAWBI-UWVGGRQHSA-N 0 1 375.210 2.728 10 5 GFBEMN CCc1nc([C@H]2CN(c3ccc(Br)cc3[N+](=O)[O-])CCO2)n[nH]1 ZINC000131608043 654910759 /nfs/dbraw/zinc/91/07/59/654910759.db2.gz JWHUPGVKEQKCJK-GFCCVEGCSA-N 0 1 382.218 2.616 10 5 GFBEMN CC[N@@H+](CC(=O)[O-])C1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1 ZINC000263556481 655452705 /nfs/dbraw/zinc/45/27/05/655452705.db2.gz OPGCSMPSBXJEJQ-UHFFFAOYSA-N 0 1 386.246 2.733 10 5 GFBEMN O=[N+]([O-])c1ccc(N2CCC[C@@H]2CN2CCC[C@@H]2CO)c(Br)c1 ZINC000301729799 563412030 /nfs/dbraw/zinc/41/20/30/563412030.db2.gz RTQMYSKEBMUYBZ-ZIAGYGMSSA-N 0 1 384.274 2.783 10 5 GFBEMN CC(C)COC[C@H](O)CN[C@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C ZINC000036160439 570555731 /nfs/dbraw/zinc/55/57/31/570555731.db2.gz ZRPNOUFPEMMIME-SJORKVTESA-N 0 1 392.456 2.965 10 5 GFBEMN CC(C)COC[C@@H](O)CN[C@@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C ZINC000036160435 570555972 /nfs/dbraw/zinc/55/59/72/570555972.db2.gz ZRPNOUFPEMMIME-DLBZAZTESA-N 0 1 392.456 2.965 10 5 GFBEMN CCOCCN1CCN(c2ncc(Br)cc2[N+](=O)[O-])C[C@H]1CC ZINC000130589213 551366790 /nfs/dbraw/zinc/36/67/90/551366790.db2.gz VGPHLAHDDYKERZ-CYBMUJFWSA-N 0 1 387.278 2.689 10 5 GFBEMN C[N@@H+](CC(=O)[O-])[C@@H]1CCCN(c2cc(Br)ccc2[N+](=O)[O-])CC1 ZINC000263553347 655452620 /nfs/dbraw/zinc/45/26/20/655452620.db2.gz MMQIKLUQLHHGMG-GFCCVEGCSA-N 0 1 386.246 2.733 10 5 GFBEMN C[C@@H]1CN(c2ccc(I)cc2[N+](=O)[O-])C[C@@H](C)N1C ZINC000302227914 563423821 /nfs/dbraw/zinc/42/38/21/563423821.db2.gz VBSZVPOVNQAWBI-NXEZZACHSA-N 0 1 375.210 2.728 10 5 GFBEMN CCOCCN1CCN(c2ncc(Br)cc2[N+](=O)[O-])C[C@@H]1CC ZINC000130589450 551366680 /nfs/dbraw/zinc/36/66/80/551366680.db2.gz VGPHLAHDDYKERZ-ZDUSSCGKSA-N 0 1 387.278 2.689 10 5 GFBEMN CCc1nc([C@@H]2CN(c3ccc(Br)cc3[N+](=O)[O-])CCO2)n[nH]1 ZINC000131607835 654910784 /nfs/dbraw/zinc/91/07/84/654910784.db2.gz JWHUPGVKEQKCJK-LBPRGKRZSA-N 0 1 382.218 2.616 10 5 GFBEMN CC[N@@H+](CC(=O)[O-])C1CC(NCc2cc(Cl)cc(Cl)c2[N+](=O)[O-])C1 ZINC000263525226 655452314 /nfs/dbraw/zinc/45/23/14/655452314.db2.gz SXKYYKBPLUQWIY-UHFFFAOYSA-N 0 1 376.240 2.929 10 5 GFBEMN CC(C)c1nc(C2(NS(=O)(=O)c3ccc([N+](=O)[O-])s3)CCCC2)no1 ZINC000177612381 552155885 /nfs/dbraw/zinc/15/58/85/552155885.db2.gz AUXLOJWOKWKNOR-UHFFFAOYSA-N 0 1 386.455 2.911 10 5 GFBEMN CC[C@@H]1C[N@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1Cl ZINC000176727069 655253556 /nfs/dbraw/zinc/25/35/56/655253556.db2.gz UWJODLYDGGCJGF-CHWSQXEVSA-N 0 1 387.889 2.804 10 5 GFBEMN C[C@@H](NC[C@H](O)Cn1cc([N+](=O)[O-])cn1)c1c(Cl)ccc(F)c1Cl ZINC000179542796 552196244 /nfs/dbraw/zinc/19/62/44/552196244.db2.gz YUOYFMXNHCLPIE-SCZZXKLOSA-N 0 1 377.203 2.949 10 5 GFBEMN CC(C)COC[C@H](O)CN[C@@H](c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C ZINC000036160431 570555826 /nfs/dbraw/zinc/55/58/26/570555826.db2.gz ZRPNOUFPEMMIME-IAGOWNOFSA-N 0 1 392.456 2.965 10 5 GFBEMN C[C@@H](NC[C@@H](O)Cn1cc([N+](=O)[O-])cn1)c1c(Cl)ccc(F)c1Cl ZINC000179542809 552196264 /nfs/dbraw/zinc/19/62/64/552196264.db2.gz YUOYFMXNHCLPIE-PSASIEDQSA-N 0 1 377.203 2.949 10 5 GFBEMN