pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.6	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Br)[N+](=O)[O-]	O=[N+]([O-])[C-](Br)[N+](=O)[O-]	mol8919	O=[N+]([O-])C(Br)[N+](=O)[O-]
3.64	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Br)[N+](=O)[O-]	O=[N+]([O-])[C-](Br)[N+](=O)[O-]	mol8919	O=[N+]([O-])C(Br)[N+](=O)[O-]
3.47	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Br)[N+](=O)[O-]	O=[N+]([O-])[C-](Br)[N+](=O)[O-]	mol8919	O=[N+]([O-])C(Br)[N+](=O)[O-]
3.58	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Br)[N+](=O)[O-]	O=[N+]([O-])[C-](Br)[N+](=O)[O-]	mol8919	O=[N+]([O-])C(Br)[N+](=O)[O-]
3.47000002861023	QSARToolbox	0	-1	O=[N+]([O-])C(Br)[N+](=O)[O-]	O=[N+]([O-])[C-](Br)[N+](=O)[O-]	mol8919	O=[N+]([O-])C(Br)[N+](=O)[O-]
3.59999990463257	QSARToolbox	0	-1	O=[N+]([O-])C(Br)[N+](=O)[O-]	O=[N+]([O-])[C-](Br)[N+](=O)[O-]	mol8919	O=[N+]([O-])C(Br)[N+](=O)[O-]
3.535	AttenGpKa training set	0	-1	O=[N+]([O-])C(Br)[N+](=O)[O-]	O=[N+]([O-])[C-](Br)[N+](=O)[O-]	mol8919	O=[N+]([O-])C(Br)[N+](=O)[O-]