pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.03	IUPAC digitized pKa	1	0	[NH3+]c1ccc2nnccc2c1,Nc1ccc2[nH+]nccc2c1,Nc1ccc2n[nH+]ccc2c1	Nc1ccc2nnccc2c1	mol4557	Nc1ccc2nnccc2c1
5.04	Datawarrior	1	0	[NH3+]c1ccc2nnccc2c1,Nc1ccc2[nH+]nccc2c1,Nc1ccc2n[nH+]ccc2c1	Nc1ccc2nnccc2c1	mol4557	Nc1ccc2nnccc2c1
5.03999996185303	QSARToolbox	1	0	[NH3+]c1ccc2nnccc2c1,Nc1ccc2[nH+]nccc2c1,Nc1ccc2n[nH+]ccc2c1	Nc1ccc2nnccc2c1	mol4557	Nc1ccc2nnccc2c1