pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.03999996185303	QSARToolbox	0	-1	CC[NH+](CC)c1ccc(S(=O)(=O)[O-])cc1,CCN(CC)c1ccc(S(=O)(=O)O)cc1	CCN(CC)c1ccc(S(=O)(=O)[O-])cc1	mol34057	CCN(CC)c1ccc(S(=O)(=O)O)cc1
4.26999998092651	QSARToolbox	0	-1	CC[NH+](CC)c1ccc(S(=O)(=O)[O-])cc1,CCN(CC)c1ccc(S(=O)(=O)O)cc1	CCN(CC)c1ccc(S(=O)(=O)[O-])cc1	mol34057	CCN(CC)c1ccc(S(=O)(=O)O)cc1
4.55000019073486	QSARToolbox	0	-1	CC[NH+](CC)c1ccc(S(=O)(=O)[O-])cc1,CCN(CC)c1ccc(S(=O)(=O)O)cc1	CCN(CC)c1ccc(S(=O)(=O)[O-])cc1	mol34057	CCN(CC)c1ccc(S(=O)(=O)O)cc1