smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1noc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)c1C ZINC000013948298 555658737 /nfs/dbraw/zinc/65/87/37/555658737.db2.gz XWELXTSHKILZSM-UHFFFAOYSA-N -1 2 452.470 2.801 40 5 JFBBLM