pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.9	AttenGpKa training set	-1	-2	Cc1cc(O)c(C(C)C)cc1[C@@]1(c2cc(C)c([O-])c(C(C)C)c2)OS(=O)(=O)c2ccccc21,Cc1cc([O-])c(C(C)C)cc1[C@@]1(c2cc(C)c(O)c(C(C)C)c2)OS(=O)(=O)c2ccccc21	Cc1cc([O-])c(C(C)C)cc1[C@@]1(c2cc(C)c([O-])c(C(C)C)c2)OS(=O)(=O)c2ccccc21	mol31017	Cc1cc(O)c(C(C)C)cc1C1(c2cc(C)c(O)c(C(C)C)c2)OS(=O)(=O)c2ccccc21