smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN=c1[n-]nc(SCC(=O)N2CCN(C(=O)CSc3n[n-]c(=NCC=C)s3)CC2)s1 ZINC000514294034 1066207067 /nfs/dbraw/zinc/20/70/67/1066207067.db2.gz YSWCBINNICGYMV-UHFFFAOYSA-N -2 0 512.712 0.984 20 30 KCEDRL