pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.54	IUPAC digitized pKa	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.66	IUPAC digitized pKa	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.57	IUPAC digitized pKa	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.65	Datawarrior	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.6	OCHEM	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.6500001	OCHEM	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.67000007629395	QSARToolbox	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
4.59999990463257	QSARToolbox	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.57000017166138	QSARToolbox	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.69999980926514	QSARToolbox	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.55	AttenGpKa training set	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21