pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.99	IUPAC digitized pKa	0	-1	COC(=O)[C@@H](N)CS	COC(=O)[C@@H](N)C[S-]	mol5342	COC(=O)[C@@H](N)CS
9.04	IUPAC digitized pKa	0	-1	COC(=O)[C@@H](N)CS	COC(=O)[C@@H](N)C[S-]	mol5342	COC(=O)[C@@H](N)CS
8.98999977111816	QSARToolbox	0	-1	COC(=O)[C@@H](N)CS	COC(=O)[C@@H](N)C[S-]	mol5342	COC(=O)[C@@H](N)CS
9.09000015258789	QSARToolbox	0	-1	COC(=O)[C@@H](N)CS	COC(=O)[C@@H](N)C[S-]	mol5342	COC(=O)[C@@H](N)CS
6.56	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])CS	COC(=O)[C@@H](N)CS	mol5342	COC(=O)[C@@H](N)CS
6.5	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])CS	COC(=O)[C@@H](N)CS	mol5342	COC(=O)[C@@H](N)CS
6.65	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])CS	COC(=O)[C@@H](N)CS	mol5342	COC(=O)[C@@H](N)CS
6.55999994277954	QSARToolbox	1	0	COC(=O)[C@@H]([NH3+])CS	COC(=O)[C@@H](N)CS	mol5342	COC(=O)[C@@H](N)CS
6.76999998092651	QSARToolbox	1	0	COC(=O)[C@@H]([NH3+])CS	COC(=O)[C@@H](N)CS	mol5342	COC(=O)[C@@H](N)CS