smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592734 291221392 /nfs/dbraw/zinc/22/13/92/291221392.db2.gz STYAUVWSJJMHDS-ZXARYOAHSA-N 0 1 406.438 2.693 1 10 biogenic,in-vitro HFCFMN