pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.85	Datawarrior	0	-1	Cn1cnc2cc(O)ccc21	Cn1cnc2cc([O-])ccc21	mol14001	Cn1cnc2cc(O)ccc21
9.8500004	OCHEM	0	-1	Cn1cnc2cc(O)ccc21	Cn1cnc2cc([O-])ccc21	mol14001	Cn1cnc2cc(O)ccc21
9.85000038146973	QSARToolbox	0	-1	Cn1cnc2cc(O)ccc21	Cn1cnc2cc([O-])ccc21	mol14001	Cn1cnc2cc(O)ccc21
6.1	Datawarrior	1	0	Cn1c[nH+]c2cc(O)ccc21	Cn1cnc2cc(O)ccc21	mol14001	Cn1cnc2cc(O)ccc21
6.0999999	OCHEM	1	0	Cn1c[nH+]c2cc(O)ccc21	Cn1cnc2cc(O)ccc21	mol14001	Cn1cnc2cc(O)ccc21
6.09999990463257	QSARToolbox	1	0	Cn1c[nH+]c2cc(O)ccc21	Cn1cnc2cc(O)ccc21	mol14001	Cn1cnc2cc(O)ccc21
5.94	AttenGpKa training set	1	0	Cn1c[nH+]c2cc(O)ccc21	Cn1cnc2cc(O)ccc21	mol14001	Cn1cnc2cc(O)ccc21