pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.17	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](N)CS	CCOC(=O)[C@@H](N)C[S-]	mol658	CCOC(=O)[C@@H](N)CS
9.06	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](N)CS	CCOC(=O)[C@@H](N)C[S-]	mol658	CCOC(=O)[C@@H](N)CS
9.05	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](N)CS	CCOC(=O)[C@@H](N)C[S-]	mol658	CCOC(=O)[C@@H](N)CS
9.05000019073486	QSARToolbox	0	-1	CCOC(=O)[C@@H](N)CS	CCOC(=O)[C@@H](N)C[S-]	mol658	CCOC(=O)[C@@H](N)CS
9.36	AttenGpKa training set	0	-1	CCOC(=O)[C@@H](N)CS	CCOC(=O)[C@@H](N)C[S-]	mol658	CCOC(=O)[C@@H](N)CS
6.69	IUPAC digitized pKa	1	0	CCOC(=O)[C@@H]([NH3+])CS	CCOC(=O)[C@@H](N)CS	mol658	CCOC(=O)[C@@H](N)CS
6.65	IUPAC digitized pKa	1	0	CCOC(=O)[C@@H]([NH3+])CS	CCOC(=O)[C@@H](N)CS	mol658	CCOC(=O)[C@@H](N)CS
6.53	IUPAC digitized pKa	1	0	CCOC(=O)[C@@H]([NH3+])CS	CCOC(=O)[C@@H](N)CS	mol658	CCOC(=O)[C@@H](N)CS
6.5	Baltruschat ChEMBL	1	0	CCOC(=O)[C@@H]([NH3+])CS	CCOC(=O)[C@@H](N)CS	mol658	CCOC(=O)[C@@H](N)CS
6.53000020980835	QSARToolbox	1	0	CCOC(=O)[C@@H]([NH3+])CS	CCOC(=O)[C@@H](N)CS	mol658	CCOC(=O)[C@@H](N)CS
6.535	AttenGpKa training set	1	0	CCOC(=O)[C@@H]([NH3+])CS	CCOC(=O)[C@@H](N)CS	mol658	CCOC(=O)[C@@H](N)CS