smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)O1 ZINC000150351310 571462145 /nfs/dbraw/zinc/46/21/45/571462145.db2.gz HOSOPDUHHADMKV-HOSIRKRVSA-N 0 2 830.674 3.065 10 10 in-vitro KGCELN