pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.88	IUPAC digitized pKa	1	0	CN1c2cnc[nH+]c2N=C(O)[C@H]1O,CN1c2c[nH+]cnc2N=C(O)[C@H]1O,CN1c2cncnc2[NH+]=C(O)[C@H]1O	CN1c2cncnc2N=C(O)[C@H]1O	mol4758	CN1c2cncnc2N=C(O)C1O
2.91000008583069	QSARToolbox	1	0	CN1c2cnc[nH+]c2N=C(O)[C@H]1O,CN1c2c[nH+]cnc2N=C(O)[C@H]1O,CN1c2cncnc2[NH+]=C(O)[C@H]1O	CN1c2cncnc2N=C(O)[C@H]1O	mol4758	CN1c2cncnc2N=C(O)C1O
9.36	IUPAC digitized pKa	-1	-2	CN1c2cncnc2N=C([O-])[C@H]1O	CN1c2cncnc2N=C([O-])[C-]1O,CN1c2cncnc2N=C(O)[C-]1[O-]	mol4758	CN1c2cncnc2N=C(O)C1O
9.33	AttenGpKa training set	-1	-2	CN1c2cncnc2N=C([O-])[C@H]1O	CN1c2cncnc2N=C([O-])[C-]1O,CN1c2cncnc2N=C(O)[C-]1[O-]	mol4758	CN1c2cncnc2N=C(O)C1O