smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](Cc3cc([N+](=O)[O-])c4cccnc4c3[O-])CC2)cc1 ZINC000053295091 563205630 /nfs/dbraw/zinc/20/56/30/563205630.db2.gz CNXDQGFFHFMUOW-UHFFFAOYSA-N 0 2 473.467 2.263 1 10 JECFLN C[C@@H]1O[C@H](Oc2c(=O)c3c(O)cc(O)cc3oc2-c2ccc(O)c(O)c2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O ZINC000095914727 291474638 /nfs/dbraw/zinc/47/46/38/291474638.db2.gz VBHRATZJDZCXOA-CPGBUXPPSA-N 0 2 488.445 2.287 1 10 biogenic,in-vitro JECFLN