pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.14	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CCS)CC(=O)O,O=C(O)CN(CCS)CC(=O)O	O=C([O-])C[NH+](CCS)CC(=O)[O-]	mol9917	O=C(O)CN(CCS)CC(=O)O
2.14000010490417	QSARToolbox	0	-1	O=C([O-])C[NH+](CCS)CC(=O)O,O=C(O)CN(CCS)CC(=O)O	O=C([O-])C[NH+](CCS)CC(=O)[O-]	mol9917	O=C(O)CN(CCS)CC(=O)O
8.17	IUPAC digitized pKa	-1	-2	O=C([O-])C[NH+](CCS)CC(=O)[O-]	O=C([O-])CN(CCS)CC(=O)[O-],O=C([O-])C[NH+](CC[S-])CC(=O)[O-]	mol9917	O=C(O)CN(CCS)CC(=O)O
8.17000007629395	QSARToolbox	-1	-2	O=C([O-])C[NH+](CCS)CC(=O)[O-]	O=C([O-])CN(CCS)CC(=O)[O-],O=C([O-])C[NH+](CC[S-])CC(=O)[O-]	mol9917	O=C(O)CN(CCS)CC(=O)O
10.79	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCS)CC(=O)[O-],O=C([O-])C[NH+](CC[S-])CC(=O)[O-]	O=C([O-])CN(CC[S-])CC(=O)[O-]	mol9917	O=C(O)CN(CCS)CC(=O)O