smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\[O-])c3csc(N)n3)[C@H]2SC1 ZINC000008584439 204280147 /nfs/dbraw/zinc/28/01/47/204280147.db2.gz RTXOFQZKPXMALH-JQISMDCNSA-N -2 1 395.422 -0.172 10 30 GBEEML