pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.69999980926514	QSARToolbox	1	0	c1cc2cnc[nH+]c2cn1,c1cc2c[nH+]cnc2cn1,c1ncc2cc[nH+]cc2n1	c1cc2cncnc2cn1	mol8014	c1cc2cncnc2cn1
4.7	AttenGpKa training set	1	0	c1cc2cnc[nH+]c2cn1,c1cc2c[nH+]cnc2cn1,c1ncc2cc[nH+]cc2n1	c1cc2cncnc2cn1	mol8014	c1cc2cncnc2cn1
1.81	IUPAC digitized pKa	2	1	c1cc2c[nH+]cnc2c[nH+]1,c1cc2c[nH+]c[nH+]c2cn1	c1cc2cnc[nH+]c2cn1,c1cc2c[nH+]cnc2cn1,c1ncc2cc[nH+]cc2n1	mol8014	c1cc2cncnc2cn1
1.80999994277954	QSARToolbox	2	1	c1cc2c[nH+]cnc2c[nH+]1,c1cc2c[nH+]c[nH+]c2cn1	c1cc2cnc[nH+]c2cn1,c1cc2c[nH+]cnc2cn1,c1ncc2cc[nH+]cc2n1	mol8014	c1cc2cncnc2cn1