pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.2	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
10.1	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
10.05	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
10.25	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
10.15	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
10.11	Datawarrior	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
10.1000003814697	QSARToolbox	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
10.0500001907349	QSARToolbox	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
10.1499996185303	QSARToolbox	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
10.425	AttenGpKa training set	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
11.72	IUPAC digitized pKa	-1	-2	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	Cc1cc([O-])ccc1[O-]	mol9967	Cc1cc(O)ccc1O
11.67	IUPAC digitized pKa	-1	-2	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	Cc1cc([O-])ccc1[O-]	mol9967	Cc1cc(O)ccc1O
11.62	IUPAC digitized pKa	-1	-2	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	Cc1cc([O-])ccc1[O-]	mol9967	Cc1cc(O)ccc1O
11.85	IUPAC digitized pKa	-1	-2	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	Cc1cc([O-])ccc1[O-]	mol9967	Cc1cc(O)ccc1O
11.75	IUPAC digitized pKa	-1	-2	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	Cc1cc([O-])ccc1[O-]	mol9967	Cc1cc(O)ccc1O
11.78	Datawarrior	-1	-2	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	Cc1cc([O-])ccc1[O-]	mol9967	Cc1cc(O)ccc1O
11.6	OCHEM	-1	-2	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	Cc1cc([O-])ccc1[O-]	mol9967	Cc1cc(O)ccc1O
11.7399997711182	QSARToolbox	-1	-2	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	Cc1cc([O-])ccc1[O-]	mol9967	Cc1cc(O)ccc1O