smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(CSC(=N)NC(N)=[NH2+])c(C)cc1CSC(=N)NC(N)=[NH2+] ZINC000014966613 581092177 /nfs/dbraw/zinc/09/21/77/581092177.db2.gz UQMGTQSCMRRWFV-UHFFFAOYSA-N 2 3 366.520 1.186 1 30 in-vitro FDEFHP