pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.4	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1	mol19	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
3.01	OCHEM	0	-1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1	mol19	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
3.16	OCHEM	0	-1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1	mol19	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
3.135	OCHEM	0	-1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1	mol19	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
5.80000019073486	QSARToolbox	0	-1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1	mol19	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1