smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1CCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)CC1 ZINC000012573114 521031761 /nfs/dbraw/zinc/03/17/61/521031761.db2.gz UUGLYBAESCRRJP-UHFFFAOYSA-N -1 0 439.515 2.816 20 5 IFBDRM