pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.05000019073486	QSARToolbox	0	-1	O=C(O)C[S@+]([O-])c1ccc([N+](=O)[O-])cc1	O=C([O-])C[S@+]([O-])c1ccc([N+](=O)[O-])cc1	mol23547	O=C(O)C[S+]([O-])c1ccc([N+](=O)[O-])cc1
2.586	AttenGpKa training set	0	-1	O=C(O)C[S@+]([O-])c1ccc([N+](=O)[O-])cc1	O=C([O-])C[S@+]([O-])c1ccc([N+](=O)[O-])cc1	mol23547	O=C(O)C[S+]([O-])c1ccc([N+](=O)[O-])cc1