smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1nn(-c2ccc(OC)cc2[N+](=O)[O-])cc1O ZINC000006206086 181318906 /nfs/dbraw/zinc/31/89/06/181318906.db2.gz SHRGRVSDKNMEJO-UHFFFAOYSA-N 0 2 307.262 0.912 50 5 DCBALN CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2C[C@H]2[N+](=O)[O-])c1 ZINC000046902118 415260978 /nfs/dbraw/zinc/26/09/78/415260978.db2.gz MSXASHMDLNURIZ-WCBMZHEXSA-N 0 2 314.319 0.790 50 5 DCBALN C[N@@H+]1CCO[C@@H]2CCN(C(=O)c3ccc([N+](=O)[O-])c([O-])c3)C[C@H]21 ZINC000241383102 290084954 /nfs/dbraw/zinc/08/49/54/290084954.db2.gz MSOHFJRYHLTGPP-TZMCWYRMSA-N 0 2 321.333 0.846 50 5 DCBALN C[N@H+]1CCO[C@@H]2CCN(C(=O)c3ccc([N+](=O)[O-])c([O-])c3)C[C@H]21 ZINC000241383102 290084955 /nfs/dbraw/zinc/08/49/55/290084955.db2.gz MSOHFJRYHLTGPP-TZMCWYRMSA-N 0 2 321.333 0.846 50 5 DCBALN O=c1[nH]nc(CNc2ncc(Br)cc2[N+](=O)[O-])[nH]1 ZINC000084338562 415496608 /nfs/dbraw/zinc/49/66/08/415496608.db2.gz JIWLSQWRYOASSU-UHFFFAOYSA-N 0 2 315.087 0.776 50 5 DCBALN C[N@@H+]1CCO[C@H]2CCN(C(=O)c3ccc([N+](=O)[O-])c([O-])c3)C[C@@H]21 ZINC000241383100 290113158 /nfs/dbraw/zinc/11/31/58/290113158.db2.gz MSOHFJRYHLTGPP-JSGCOSHPSA-N 0 2 321.333 0.846 50 5 DCBALN C[N@H+]1CCO[C@H]2CCN(C(=O)c3ccc([N+](=O)[O-])c([O-])c3)C[C@@H]21 ZINC000241383100 290113160 /nfs/dbraw/zinc/11/31/60/290113160.db2.gz MSOHFJRYHLTGPP-JSGCOSHPSA-N 0 2 321.333 0.846 50 5 DCBALN O=C(CSc1nncc(=O)[nH]1)Nc1ccc([N+](=O)[O-])cc1 ZINC000007415582 415139586 /nfs/dbraw/zinc/13/95/86/415139586.db2.gz COVOCZAUHPFDEA-UHFFFAOYSA-N 0 2 307.291 0.804 50 5 DCBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc3c(c2)OCO3)[nH]1 ZINC000005012589 395682586 /nfs/dbraw/zinc/68/25/86/395682586.db2.gz DDMIGSXWDRQILX-IWQZZHSRSA-N 0 2 303.230 0.871 50 5 DCBALN NC(=O)Cc1ccc(NC(=O)Cn2cc([N+](=O)[O-])cn2)cc1 ZINC000024492439 182382065 /nfs/dbraw/zinc/38/20/65/182382065.db2.gz XPGQAIKOMKIEKV-UHFFFAOYSA-N 0 2 303.278 0.458 50 5 DCBALN Cc1cc(C(=O)NC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)[nH]n1 ZINC000022018748 658749865 /nfs/dbraw/zinc/74/98/65/658749865.db2.gz DJBSMBZXJHGPJY-UHFFFAOYSA-N 0 2 317.261 0.521 50 5 DCBALN CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])c1 ZINC000046902116 415261284 /nfs/dbraw/zinc/26/12/84/415261284.db2.gz MSXASHMDLNURIZ-PSASIEDQSA-N 0 2 314.319 0.790 50 5 DCBALN CCC(=O)Nc1cc2[nH]c3nc(=O)n(C)c(=O)c-3nc2cc1C ZINC000006733117 281953372 /nfs/dbraw/zinc/95/33/72/281953372.db2.gz NCIUQKNHVPJVJI-UHFFFAOYSA-N 0 2 313.317 0.827 50 5 DCBALN O=C(NN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1cccnc1 ZINC000000321166 395680174 /nfs/dbraw/zinc/68/01/74/395680174.db2.gz WLSHGZUUKGZHHV-UHFFFAOYSA-N 0 2 312.241 0.931 50 5 DCBALN C[N@@H+]1CCO[C@@H]2CCN(C(=O)c3ccc([N+](=O)[O-])c([O-])c3)C[C@@H]21 ZINC000241383099 290084472 /nfs/dbraw/zinc/08/44/72/290084472.db2.gz MSOHFJRYHLTGPP-GXTWGEPZSA-N 0 2 321.333 0.846 50 5 DCBALN C[N@H+]1CCO[C@@H]2CCN(C(=O)c3ccc([N+](=O)[O-])c([O-])c3)C[C@@H]21 ZINC000241383099 290084476 /nfs/dbraw/zinc/08/44/76/290084476.db2.gz MSOHFJRYHLTGPP-GXTWGEPZSA-N 0 2 321.333 0.846 50 5 DCBALN COc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1O ZINC000030840479 395704386 /nfs/dbraw/zinc/70/43/86/395704386.db2.gz BVRWVEJDMLJZMR-RQOWECAXSA-N 0 2 305.246 0.856 50 5 DCBALN Cn1nnc(NS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])n1 ZINC000126552214 395913208 /nfs/dbraw/zinc/91/32/08/395913208.db2.gz HJKAZDZITVUTBD-UHFFFAOYSA-N 0 2 302.247 0.058 50 5 DCBALN O=C(Nc1cc([N+](=O)[O-])ccc1O)N[C@@H]1CCS(=O)(=O)C1 ZINC000021548854 182279724 /nfs/dbraw/zinc/27/97/24/182279724.db2.gz FCBUEUZGYQPIRN-SSDOTTSWSA-N 0 2 315.307 0.609 50 5 DCBALN Cc1cc(F)c([N+](=O)[O-])cc1S(=O)(=O)Nc1nnn(C)n1 ZINC000127183278 545775813 /nfs/dbraw/zinc/77/58/13/545775813.db2.gz RJLKIXNHUJNHGD-UHFFFAOYSA-N 0 2 316.274 0.367 50 5 DCBALN O=C([O-])C[N@@H+]1C[C@@]2([N+](=O)[O-])CC=C(Cl)[C@@]([N+](=O)[O-])(C1)C2 ZINC000004548218 304068111 /nfs/dbraw/zinc/06/81/11/304068111.db2.gz NYIRDBZKDUVJMT-ZJUUUORDSA-N 0 2 305.674 0.334 50 5 DCBALN O=C([O-])C[N@H+]1C[C@@]2([N+](=O)[O-])CC=C(Cl)[C@@]([N+](=O)[O-])(C1)C2 ZINC000004548218 304068114 /nfs/dbraw/zinc/06/81/14/304068114.db2.gz NYIRDBZKDUVJMT-ZJUUUORDSA-N 0 2 305.674 0.334 50 5 DCBALN CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])c1 ZINC000046902112 415261314 /nfs/dbraw/zinc/26/13/14/415261314.db2.gz MSXASHMDLNURIZ-SCZZXKLOSA-N 0 2 314.319 0.790 50 5 DCBALN Cn1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)n1 ZINC000131261730 395924974 /nfs/dbraw/zinc/92/49/74/395924974.db2.gz SVQWBDYKIWSOHA-UHFFFAOYSA-N 0 2 302.247 0.058 50 5 DCBALN O=C(Cn1cc([N+](=O)[O-])ccc1=O)Nc1ccc2nn[nH]c2c1 ZINC000079022834 185147069 /nfs/dbraw/zinc/14/70/69/185147069.db2.gz KHKSKQMRXWAZTO-UHFFFAOYSA-N 0 2 314.261 0.667 50 5 DCBALN C[NH+]1CCN(c2c([N+](=O)[O-])cc(C(=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000004660159 290057100 /nfs/dbraw/zinc/05/71/00/290057100.db2.gz NIEMTJYLZCMKQZ-UHFFFAOYSA-N 0 2 310.266 0.953 50 5 DCBALN CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])c1 ZINC000046902114 415261113 /nfs/dbraw/zinc/26/11/13/415261113.db2.gz MSXASHMDLNURIZ-WPRPVWTQSA-N 0 2 314.319 0.790 50 5 DCBALN C[N@@H+]1CCO[C@H]2CCN(C(=O)c3ccc([N+](=O)[O-])c([O-])c3)C[C@H]21 ZINC000241383101 290113216 /nfs/dbraw/zinc/11/32/16/290113216.db2.gz MSOHFJRYHLTGPP-OCCSQVGLSA-N 0 2 321.333 0.846 50 5 DCBALN C[N@H+]1CCO[C@H]2CCN(C(=O)c3ccc([N+](=O)[O-])c([O-])c3)C[C@H]21 ZINC000241383101 290113218 /nfs/dbraw/zinc/11/32/18/290113218.db2.gz MSOHFJRYHLTGPP-OCCSQVGLSA-N 0 2 321.333 0.846 50 5 DCBALN O=C(Nc1cc([N+](=O)[O-])ccc1O)N[C@H]1CCS(=O)(=O)C1 ZINC000021548855 182279971 /nfs/dbraw/zinc/27/99/71/182279971.db2.gz FCBUEUZGYQPIRN-ZETCQYMHSA-N 0 2 315.307 0.609 50 5 DCBALN