smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N(CCO)CCO)ccc1-2)N(CCO)CCO ZINC000003010369 552256399 /nfs/dbraw/zinc/25/63/99/552256399.db2.gz MLFAYIJKXZKAMP-UHFFFAOYSA-N 0 2 529.593 -1.156 50 30 KAEALN