pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.58	IUPAC digitized pKa	0	-1	Oc1ccc(O)c2ccccc12	[O-]c1ccc(O)c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
9.47	IUPAC digitized pKa	0	-1	Oc1ccc(O)c2ccccc12	[O-]c1ccc(O)c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
9.37	IUPAC digitized pKa	0	-1	Oc1ccc(O)c2ccccc12	[O-]c1ccc(O)c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
9.25	Datawarrior	0	-1	Oc1ccc(O)c2ccccc12	[O-]c1ccc(O)c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
9.77	OCHEM	0	-1	Oc1ccc(O)c2ccccc12	[O-]c1ccc(O)c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
8.93000030517578	QSARToolbox	0	-1	Oc1ccc(O)c2ccccc12	[O-]c1ccc(O)c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
9.335	AttenGpKa training set	0	-1	Oc1ccc(O)c2ccccc12	[O-]c1ccc(O)c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
11.11	IUPAC digitized pKa	-1	-2	[O-]c1ccc(O)c2ccccc12	[O-]c1ccc([O-])c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
11.02	IUPAC digitized pKa	-1	-2	[O-]c1ccc(O)c2ccccc12	[O-]c1ccc([O-])c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
10.93	IUPAC digitized pKa	-1	-2	[O-]c1ccc(O)c2ccccc12	[O-]c1ccc([O-])c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
11.065	AttenGpKa training set	-1	-2	[O-]c1ccc(O)c2ccccc12	[O-]c1ccc([O-])c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12