pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.9	Datawarrior	1	0	[NH3+]c1ncc(-c2ccccc2)s1,Nc1[nH+]cc(-c2ccccc2)s1	Nc1ncc(-c2ccccc2)s1	mol12780	Nc1ncc(-c2ccccc2)s1
4.9000001	OCHEM	1	0	[NH3+]c1ncc(-c2ccccc2)s1,Nc1[nH+]cc(-c2ccccc2)s1	Nc1ncc(-c2ccccc2)s1	mol12780	Nc1ncc(-c2ccccc2)s1
4.90000009536743	QSARToolbox	1	0	[NH3+]c1ncc(-c2ccccc2)s1,Nc1[nH+]cc(-c2ccccc2)s1	Nc1ncc(-c2ccccc2)s1	mol12780	Nc1ncc(-c2ccccc2)s1
4.32	AttenGpKa training set	1	0	[NH3+]c1ncc(-c2ccccc2)s1,Nc1[nH+]cc(-c2ccccc2)s1	Nc1ncc(-c2ccccc2)s1	mol12780	Nc1ncc(-c2ccccc2)s1