pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.36	IUPAC digitized pKa	1	0	c1cnc2cnc[nH+]c2c1,c1c[nH+]c2cncnc2c1,c1cnc2c[nH+]cnc2c1	c1cnc2cncnc2c1	mol8012	c1cnc2cncnc2c1
4.1100001335144	QSARToolbox	1	0	c1cnc2cnc[nH+]c2c1,c1c[nH+]c2cncnc2c1,c1cnc2c[nH+]cnc2c1	c1cnc2cncnc2c1	mol8012	c1cnc2cncnc2c1
1.36000001430511	QSARToolbox	1	0	c1cnc2cnc[nH+]c2c1,c1c[nH+]c2cncnc2c1,c1cnc2c[nH+]cnc2c1	c1cnc2cncnc2c1	mol8012	c1cnc2cncnc2c1
4.11	AttenGpKa training set	1	0	c1cnc2cnc[nH+]c2c1,c1c[nH+]c2cncnc2c1,c1cnc2c[nH+]cnc2c1	c1cnc2cncnc2c1	mol8012	c1cnc2cncnc2c1