pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.14	IUPAC digitized pKa	0	-1	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol9897	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
8.63	Datawarrior	0	-1	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol9897	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
8.6300001	OCHEM	0	-1	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol9897	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
8.936666667	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol9897	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1