pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.35	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
10.6000003814697	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
10.5500001907349	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
10.4200000762939	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
10.4399995803833	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
10.710000038147	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
10.4	AttenGpKa training set	0	-1	O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1