smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])Nc1nc(CSCCC2=NS(=O)(=O)N=C(CCSCc3csc(NC(N)=[NH2+])n3)N2)cs1 ZINC000072131309 553642619 /nfs/dbraw/zinc/64/26/19/553642619.db2.gz NRRXZFHNRLQONH-UHFFFAOYSA-N 2 0 561.770 1.001 40 30 in-vitro KDEBRP