pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.34	IUPAC digitized pKa	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.37	IUPAC digitized pKa	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.43	IUPAC digitized pKa	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.45	IUPAC digitized pKa	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.229	IUPAC digitized pKa	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.3	IUPAC digitized pKa	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.23	IUPAC digitized pKa	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.33	Datawarrior	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.3299999	OCHEM	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.125	OCHEM	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.4	OCHEM	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.44999980926514	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.34000015258789	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.47999954223633	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.27999973297119	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.85000038146973	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.11999988555908	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.27000045776367	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.25	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.26000022888184	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.14999961853027	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
10.3299999237061	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.36	AttenGpKa training set	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
13.7	IUPAC digitized pKa	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
12.8	IUPAC digitized pKa	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
13.05	IUPAC digitized pKa	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
11.56	Datawarrior	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
11.8	OCHEM	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
12.6000003814697	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
11.5799999237061	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
11.6099996566772	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
11.2299995422363	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
13.4300003051758	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
11.7399997711182	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
11.460000038147	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
11.5600004196167	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
12.0799999237061	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
11.8299999237061	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
12.8000001907349	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
12.66	AttenGpKa training set	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O