smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000020175948 569354025 /nfs/dbraw/zinc/35/40/25/569354025.db2.gz LWEJDWJMJFMSLL-PDGQHHTCSA-N -1 1 446.506 4.780 10 5 IJBEMM