smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c(=O)c2ccc(C(=O)N3CC(n4cc(C#N)c(=O)[n-]c4=O)C3)cc2[nH]c1=S ZINC001559014787 1073229792 /nfs/dbraw/zinc/22/97/92/1073229792.db2.gz JWJMDKBRCSZGGN-UHFFFAOYSA-N -1 2 436.453 0.702 20 30 ICEDLM