pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.49	IUPAC digitized pKa	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
8.5	Datawarrior	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
8.65	OCHEM	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
8.48999977111816	QSARToolbox	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
8.64999961853027	QSARToolbox	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
8.35999965667725	QSARToolbox	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
6.51999998092651	QSARToolbox	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
8.46	AttenGpKa training set	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr