pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.61	IUPAC digitized pKa	1	0	c1c[nH+]c2cnccc2c1,c1cnc2c[nH+]ccc2c1	c1cnc2cnccc2c1	mol4587	c1cnc2cnccc2c1
3.60999989509583	QSARToolbox	1	0	c1c[nH+]c2cnccc2c1,c1cnc2c[nH+]ccc2c1	c1cnc2cnccc2c1	mol4587	c1cnc2cnccc2c1
3.63	AttenGpKa training set	1	0	c1c[nH+]c2cnccc2c1,c1cnc2c[nH+]ccc2c1	c1cnc2cnccc2c1	mol4587	c1cnc2cnccc2c1
-1.12	AttenGpKa training set	2	1	c1c[nH+]c2c[nH+]ccc2c1	c1c[nH+]c2cnccc2c1,c1cnc2c[nH+]ccc2c1	mol4587	c1cnc2cnccc2c1