pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.16	IUPAC digitized pKa	1	0	Nc1ccc2c[nH+]ccc2c1,[NH3+]c1ccc2cnccc2c1	Nc1ccc2cnccc2c1	mol4324	Nc1ccc2cnccc2c1
7.17	Datawarrior	1	0	Nc1ccc2c[nH+]ccc2c1,[NH3+]c1ccc2cnccc2c1	Nc1ccc2cnccc2c1	mol4324	Nc1ccc2cnccc2c1
7.1700001	OCHEM	1	0	Nc1ccc2c[nH+]ccc2c1,[NH3+]c1ccc2cnccc2c1	Nc1ccc2cnccc2c1	mol4324	Nc1ccc2cnccc2c1
7.15999984741211	QSARToolbox	1	0	Nc1ccc2c[nH+]ccc2c1,[NH3+]c1ccc2cnccc2c1	Nc1ccc2cnccc2c1	mol4324	Nc1ccc2cnccc2c1
7.17000007629395	QSARToolbox	1	0	Nc1ccc2c[nH+]ccc2c1,[NH3+]c1ccc2cnccc2c1	Nc1ccc2cnccc2c1	mol4324	Nc1ccc2cnccc2c1
-0.59	AttenGpKa training set	2	1	[NH3+]c1ccc2c[nH+]ccc2c1	Nc1ccc2c[nH+]ccc2c1,[NH3+]c1ccc2cnccc2c1	mol4324	Nc1ccc2cnccc2c1