pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.36	IUPAC digitized pKa	1	0	[NH3+]c1nccs1,Nc1[nH+]ccs1	Nc1nccs1	mol4235	Nc1nccs1
5.322	IUPAC digitized pKa	1	0	[NH3+]c1nccs1,Nc1[nH+]ccs1	Nc1nccs1	mol4235	Nc1nccs1
5.44	Datawarrior	1	0	[NH3+]c1nccs1,Nc1[nH+]ccs1	Nc1nccs1	mol4235	Nc1nccs1
5.4400001	OCHEM	1	0	[NH3+]c1nccs1,Nc1[nH+]ccs1	Nc1nccs1	mol4235	Nc1nccs1
5.57000017166138	QSARToolbox	1	0	[NH3+]c1nccs1,Nc1[nH+]ccs1	Nc1nccs1	mol4235	Nc1nccs1
5.3899998664856	QSARToolbox	1	0	[NH3+]c1nccs1,Nc1[nH+]ccs1	Nc1nccs1	mol4235	Nc1nccs1
5.39	AttenGpKa training set	1	0	[NH3+]c1nccs1,Nc1[nH+]ccs1	Nc1nccs1	mol4235	Nc1nccs1