pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.95	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
3.1	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
3.014	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
2.82	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
3.026	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
3.005	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
2.998	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
2.994	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
2.993	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
3.02	Datawarrior	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
2.99	OCHEM	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
2.95000004768372	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
3.05999994277954	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
2.83999991416931	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
3.17000007629395	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
3.09999990463257	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
3.14000010490417	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
14.6	IUPAC digitized pKa	-1	-2	Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
13.85	IUPAC digitized pKa	-1	-2	Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
14.36	Datawarrior	-1	-2	Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
14.1400003433228	QSARToolbox	-1	-2	Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
14.5900001525879	QSARToolbox	-1	-2	Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
12.1899995803833	QSARToolbox	-1	-2	Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
14.6000003814697	QSARToolbox	-1	-2	Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
13.8500003814697	QSARToolbox	-1	-2	Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O