pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.2	IUPAC digitized pKa	0	-1	NS(=O)(=O)c1cccc([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	mol9896	NS(=O)(=O)c1cccc([N+](=O)[O-])c1
9.19	Datawarrior	0	-1	NS(=O)(=O)c1cccc([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	mol9896	NS(=O)(=O)c1cccc([N+](=O)[O-])c1
9.1899996	OCHEM	0	-1	NS(=O)(=O)c1cccc([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	mol9896	NS(=O)(=O)c1cccc([N+](=O)[O-])c1
9.1899995803833	QSARToolbox	0	-1	NS(=O)(=O)c1cccc([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	mol9896	NS(=O)(=O)c1cccc([N+](=O)[O-])c1
9.3075	AttenGpKa training set	0	-1	NS(=O)(=O)c1cccc([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	mol9896	NS(=O)(=O)c1cccc([N+](=O)[O-])c1