pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.76000022888184	QSARToolbox	0	-1	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O	[O-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol29709	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
8.8	AttenGpKa training set	0	-1	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O	[O-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol29709	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
1.05999994277954	QSARToolbox	1	0	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([OH2+])[C@@H]1O	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O	mol29709	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
1.2	AttenGpKa training set	1	0	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([OH2+])[C@@H]1O	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O	mol29709	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
12.5	AttenGpKa training set	-1	-2	[O-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	[O-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-],[O-]C[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1O,[O-][C@@H]1[C@H]([O-])[C@@H](CO)O[C@H]1n1cnc2c(O)ncnc21,[O-]C[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[O-],[O-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O	mol29709	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O