smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)Cc1cc(C=O)ccc1[O-] ZINC000031937716 342792372 /nfs/dbraw/zinc/79/23/72/342792372.db2.gz WTRUVRCKAUTZTO-UHFFFAOYSA-N -1 3 207.273 2.047 40 10 BECBHM O=C1CCCc2oc3cc(O)c([O-])cc3c21 ZINC000016383574 347171819 /nfs/dbraw/zinc/17/18/19/347171819.db2.gz FDXPKUHOKJXMHG-UHFFFAOYSA-N -1 3 218.208 2.363 40 10 BECBHM O=C1CCCc2oc3cc([O-])c(O)cc3c21 ZINC000016383574 347171823 /nfs/dbraw/zinc/17/18/23/347171823.db2.gz FDXPKUHOKJXMHG-UHFFFAOYSA-N -1 3 218.208 2.363 40 10 BECBHM CC[C@@H](NN)c1cc(Br)ccc1[O-] ZINC000019392927 347018717 /nfs/dbraw/zinc/01/87/17/347018717.db2.gz YHNXNBURXZLDCH-MRVPVSSYSA-N -1 3 245.120 2.069 40 10 BECBHM [N-]=[N+]=NC=C([O-])c1cccc([N+](=O)[O-])c1 ZINC000107339279 187308986 /nfs/dbraw/zinc/30/89/86/187308986.db2.gz ZBAITERRPWFQOH-UHFFFAOYSA-N -1 3 206.161 2.088 40 10 BECBHM CC[C@H](NN)c1cc(Br)ccc1[O-] ZINC000019392930 350251645 /nfs/dbraw/zinc/25/16/45/350251645.db2.gz YHNXNBURXZLDCH-QMMMGPOBSA-N -1 3 245.120 2.069 40 10 BECBHM C[C@H](C(=O)c1ccc([O-])c(O)c1)N1CCCCC1 ZINC000090760543 384073830 /nfs/dbraw/zinc/07/38/30/384073830.db2.gz DIGTYXWSMJMTLM-SNVBAGLBSA-N -1 3 249.310 2.155 40 10 BECBHM [NH3+][C@@H](CC(=O)[O-])c1c([O-])ccc2ccccc21 ZINC000008022417 363183856 /nfs/dbraw/zinc/18/38/56/363183856.db2.gz VBNMPXYZUSONDP-JTQLQIEISA-N -1 3 231.251 2.020 40 10 BECBHM O=[N+]([O-])c1ccc2cc([O-])c(O)cc2c1 ZINC000352067517 387464039 /nfs/dbraw/zinc/46/40/39/387464039.db2.gz AYMLTGVBYFYDEN-UHFFFAOYSA-N -1 3 205.169 2.159 40 10 BECBHM Nc1ccc(Oc2ccccc2[O-])nc1 ZINC000685937253 538758924 /nfs/dbraw/zinc/75/89/24/538758924.db2.gz DRNVLXODJMLVGL-UHFFFAOYSA-N -1 3 202.213 2.162 40 10 BECBHM [O-]c1c(O)c(Cl)c2c(c1Cl)CCNC2 ZINC000090698112 183255552 /nfs/dbraw/zinc/25/55/52/183255552.db2.gz JOJNZTCDAPEKEI-UHFFFAOYSA-N -1 3 234.082 2.050 40 10 BECBHM [O-]c1c(O)c(Cl)c2c(c1Cl)CNCC2 ZINC000090698112 183255554 /nfs/dbraw/zinc/25/55/54/183255554.db2.gz JOJNZTCDAPEKEI-UHFFFAOYSA-N -1 3 234.082 2.050 40 10 BECBHM CCCn1ccc(CNCc2ccccc2[O-])n1 ZINC000256054842 387863425 /nfs/dbraw/zinc/86/34/25/387863425.db2.gz YANMQBFJQRBGNX-UHFFFAOYSA-N -1 3 245.326 2.289 40 10 BECBHM COc1cc(C=O)cc(CN2CCCCC2)c1[O-] ZINC000082312199 384666942 /nfs/dbraw/zinc/66/69/42/384666942.db2.gz PANXAUCRSRTYRE-UHFFFAOYSA-N -1 3 249.310 2.199 40 10 BECBHM CCOc1cc(C=O)cc(CN2CCCC2)c1[O-] ZINC000616575364 349084587 /nfs/dbraw/zinc/08/45/87/349084587.db2.gz BUNWDGJXDNWXRN-UHFFFAOYSA-N -1 3 249.310 2.199 40 10 BECBHM [NH3+][C@H](CC(=O)[O-])c1c([O-])ccc2ccccc21 ZINC000002586115 181612390 /nfs/dbraw/zinc/61/23/90/181612390.db2.gz VBNMPXYZUSONDP-SNVBAGLBSA-N -1 3 231.251 2.020 40 10 BECBHM Cc1ccc([O-])c([C@@H](NN)c2ccccc2)c1 ZINC000199533896 384518103 /nfs/dbraw/zinc/51/81/03/384518103.db2.gz QTORQDBCGAQJET-AWEZNQCLSA-N -1 3 228.295 2.253 40 10 BECBHM CC(C)n1ccc(CNCc2ccccc2[O-])n1 ZINC000134902471 387853544 /nfs/dbraw/zinc/85/35/44/387853544.db2.gz LLDWKBKJNXDSSY-UHFFFAOYSA-N -1 3 245.326 2.459 40 10 BECBHM C[C@H](NN)c1ccc2ccccc2c1[O-] ZINC000019385937 398255561 /nfs/dbraw/zinc/25/55/61/398255561.db2.gz QOPXHFTVSFFHIV-QMMMGPOBSA-N -1 3 202.257 2.070 40 10 BECBHM O=C(Oc1ccccc1)c1cc(O)c([O-])c(O)c1 ZINC000001576053 342703672 /nfs/dbraw/zinc/70/36/72/342703672.db2.gz HBZMQFJTPHSKNH-UHFFFAOYSA-N -1 3 246.218 2.023 40 10 BECBHM Cc1ccc([O-])c([C@H](NN)c2ccccc2)c1 ZINC000199533880 384518627 /nfs/dbraw/zinc/51/86/27/384518627.db2.gz QTORQDBCGAQJET-CQSZACIVSA-N -1 3 228.295 2.253 40 10 BECBHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=O ZINC000101307401 168133543 /nfs/dbraw/zinc/13/35/43/168133543.db2.gz QINDUTLRWPDQKV-YRNVUSSQSA-N -1 3 216.240 2.159 40 10 BECBHM C[C@@H](NN)c1ccc2ccccc2c1[O-] ZINC000019385934 398255605 /nfs/dbraw/zinc/25/56/05/398255605.db2.gz QOPXHFTVSFFHIV-MRVPVSSYSA-N -1 3 202.257 2.070 40 10 BECBHM C[C@@H](C(=O)c1ccc([O-])c(O)c1)N1CCCCC1 ZINC000090760542 384073674 /nfs/dbraw/zinc/07/36/74/384073674.db2.gz DIGTYXWSMJMTLM-JTQLQIEISA-N -1 3 249.310 2.155 40 10 BECBHM O=C([O-])c1ccc([O-])c(C[NH+]2CCCCC2)c1 ZINC000096530262 385284833 /nfs/dbraw/zinc/28/48/33/385284833.db2.gz QLCCIWBIQKNCQV-UHFFFAOYSA-N -1 3 235.283 2.076 40 10 BECBHM CC1CC[NH+](Cc2cc(C(=O)[O-])ccc2[O-])CC1 ZINC000096530264 168182135 /nfs/dbraw/zinc/18/21/35/168182135.db2.gz NQICXGKKYLRPTM-UHFFFAOYSA-N -1 3 249.310 2.322 40 10 BECBHM O=C1C=CC(=NNc2cc(=O)[n-]c(=O)[nH]2)C=C1 ZINC000100135558 183268008 /nfs/dbraw/zinc/26/80/08/183268008.db2.gz WFCXSZSLXQJFDD-BUHFOSPRSA-N -1 3 232.199 2.009 40 10 in-vitro BECBHM COc1ccc(OC)c(C([O-])=CN=[N+]=[N-])c1 ZINC000072399747 175164419 /nfs/dbraw/zinc/16/44/19/175164419.db2.gz GEHKNYFVUOAZIO-UHFFFAOYSA-N -1 3 221.216 2.197 40 10 BECBHM Cc1c(O)c([O-])ccc1C(=O)CN1CCCCC1 ZINC000001672324 342707952 /nfs/dbraw/zinc/70/79/52/342707952.db2.gz UGNWZHHCZKQWKS-UHFFFAOYSA-N -1 3 249.310 2.075 40 10 BECBHM