pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.12	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(S(=O)(=O)[O-])c(C(C)(C)C)[nH+]1,CC(C)(C)c1ccc(S(=O)(=O)O)c(C(C)(C)C)n1	CC(C)(C)c1ccc(S(=O)(=O)[O-])c(C(C)(C)C)n1	mol6415	CC(C)(C)c1ccc(S(=O)(=O)O)c(C(C)(C)C)n1
4.11999988555908	QSARToolbox	0	-1	CC(C)(C)c1ccc(S(=O)(=O)[O-])c(C(C)(C)C)[nH+]1,CC(C)(C)c1ccc(S(=O)(=O)O)c(C(C)(C)C)n1	CC(C)(C)c1ccc(S(=O)(=O)[O-])c(C(C)(C)C)n1	mol6415	CC(C)(C)c1ccc(S(=O)(=O)O)c(C(C)(C)C)n1