pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.08	AttenGpKa training set	0	-1	COC(=O)[C@@H](N)CS	COC(=O)[C@@H](N)C[S-]	mol29314	COC(=O)C(N)CS
6.55999994277954	QSARToolbox	1	0	COC(=O)[C@@H]([NH3+])CS	COC(=O)[C@@H](N)CS	mol29314	COC(=O)C(N)CS
6.47	AttenGpKa training set	1	0	COC(=O)[C@@H]([NH3+])CS	COC(=O)[C@@H](N)CS	mol29314	COC(=O)C(N)CS