smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name BrCCCc1nnn[n-]1 47292149 1424375406 /nfs/dbraw/zinc/37/54/06/1424375406.db2.gz VJPVRXXOYPODNM-UHFFFAOYSA-N -1 1 191.032 0.527 50 50 in-vitro ACGAMM