pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.51	IUPAC digitized pKa	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
7.49	Datawarrior	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
7.5	OCHEM	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
7.4899998	OCHEM	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
7.2	OCHEM	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
7.44999980926514	QSARToolbox	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
7.53999996185303	QSARToolbox	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
7.54	AttenGpKa training set	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1