pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.31	IUPAC digitized pKa	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
8.22	Datawarrior	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
9.1	OCHEM	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
8.2200003	OCHEM	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
8.1899995803833	QSARToolbox	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
8.15999984741211	QSARToolbox	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
8.3100004196167	QSARToolbox	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
8.4	AttenGpKa training set	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1