pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.57	IUPAC digitized pKa	1	0	Nc1cccc2c[nH+]ccc12,[NH3+]c1cccc2cnccc12	Nc1cccc2cnccc12	mol4323	Nc1cccc2cnccc12
5.59	Datawarrior	1	0	Nc1cccc2c[nH+]ccc12,[NH3+]c1cccc2cnccc12	Nc1cccc2cnccc12	mol4323	Nc1cccc2cnccc12
5.5900002	OCHEM	1	0	Nc1cccc2c[nH+]ccc12,[NH3+]c1cccc2cnccc12	Nc1cccc2cnccc12	mol4323	Nc1cccc2cnccc12
5.59000015258789	QSARToolbox	1	0	Nc1cccc2c[nH+]ccc12,[NH3+]c1cccc2cnccc12	Nc1cccc2cnccc12	mol4323	Nc1cccc2cnccc12
5.57000017166138	QSARToolbox	1	0	Nc1cccc2c[nH+]ccc12,[NH3+]c1cccc2cnccc12	Nc1cccc2cnccc12	mol4323	Nc1cccc2cnccc12
1.07	AttenGpKa training set	2	1	[NH3+]c1cccc2c[nH+]ccc12	Nc1cccc2c[nH+]ccc12,[NH3+]c1cccc2cnccc12	mol4323	Nc1cccc2cnccc12