pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.42	IUPAC digitized pKa	1	0	c1ccc(-c2c[nH]cn2)[nH+]c1,c1ccc(-c2c[nH]c[nH+]2)nc1	c1ccc(-c2c[nH]cn2)nc1	mol3922	c1ccc(-c2c[nH]cn2)nc1
5.492	IUPAC digitized pKa	1	0	c1ccc(-c2c[nH]cn2)[nH+]c1,c1ccc(-c2c[nH]c[nH+]2)nc1	c1ccc(-c2c[nH]cn2)nc1	mol3922	c1ccc(-c2c[nH]cn2)nc1
5.42000007629395	QSARToolbox	1	0	c1ccc(-c2c[nH]cn2)[nH+]c1,c1ccc(-c2c[nH]c[nH+]2)nc1	c1ccc(-c2c[nH]cn2)nc1	mol3922	c1ccc(-c2c[nH]cn2)nc1
5.49	AttenGpKa training set	1	0	c1ccc(-c2c[nH]cn2)[nH+]c1,c1ccc(-c2c[nH]c[nH+]2)nc1	c1ccc(-c2c[nH]cn2)nc1	mol3922	c1ccc(-c2c[nH]cn2)nc1
1.33	IUPAC digitized pKa	2	1	c1ccc(-c2c[nH]c[nH+]2)[nH+]c1	c1ccc(-c2c[nH]cn2)[nH+]c1,c1ccc(-c2c[nH]c[nH+]2)nc1	mol3922	c1ccc(-c2c[nH]cn2)nc1