pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.09999990463257	QSARToolbox	0	-1	C[N+](C)(C)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1,C[N+](C)(C)c1cc(C(=O)[O-])cc(S(=O)(=O)O)c1	C[N+](C)(C)c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1	mol23139	C[N+](C)(C)c1cc(C(=O)O)cc([S@TB12](=O)(=O)[O-])c1
3.1	AttenGpKa training set	0	-1	C[N+](C)(C)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1,C[N+](C)(C)c1cc(C(=O)[O-])cc(S(=O)(=O)O)c1	C[N+](C)(C)c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1	mol23139	C[N+](C)(C)c1cc(C(=O)O)cc([S@TB12](=O)(=O)[O-])c1