pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.23	IUPAC digitized pKa	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.55	Datawarrior	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.1999998092651	QSARToolbox	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.6000003814697	QSARToolbox	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.5500001907349	QSARToolbox	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.2299995422363	QSARToolbox	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.365	AttenGpKa training set	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1