smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)Nc2cnn(CC(=O)NC3CC3)c2)c1 ZINC000055640510 1080213334 /nfs/dbraw/zinc/21/33/34/1080213334.db2.gz KLJAHRGXBQFOOD-UHFFFAOYSA-N -2 2 408.392 0.359 20 0 HCADLL