pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.09999990463257	QSARToolbox	1	0	CSCCN(CC(=O)O)CC(O)=[OH+],CSCC[NH+](CC(=O)O)CC(=O)O	CSCC[NH+](CC(=O)[O-])CC(=O)O	mol29406	CSCCN(CC(=O)O)CC(=O)O
2.1	AttenGpKa training set	1	0	CSCCN(CC(=O)O)CC(O)=[OH+],CSCC[NH+](CC(=O)O)CC(=O)O	CSCC[NH+](CC(=O)[O-])CC(=O)O	mol29406	CSCCN(CC(=O)O)CC(=O)O
8.91	AttenGpKa training set	-1	-2	CSCC[NH+](CC(=O)[O-])CC(=O)[O-]	CSCCN(CC(=O)[O-])CC(=O)[O-]	mol29406	CSCCN(CC(=O)O)CC(=O)O