smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC=C1CS[C@H]([C@H](NC(=O)/C(=N\OCC(=O)[O-])c2csc(N)n2)C(=O)[O-])N=C1C(=O)[O-] ZINC000077285451 518683787 /nfs/dbraw/zinc/68/37/87/518683787.db2.gz YHASEJDNUZDWSN-OSUSRSLZSA-N -3 0 471.473 -0.713 10 30 in-vitro JBEERL