pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.8	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](N)Cc1ccc(O)cc1	CCOC(=O)[C@@H](N)Cc1ccc([O-])cc1	mol5487	CCOC(=O)[C@@H](N)Cc1ccc(O)cc1
9.755	AttenGpKa training set	0	-1	CCOC(=O)[C@@H](N)Cc1ccc(O)cc1	CCOC(=O)[C@@H](N)Cc1ccc([O-])cc1	mol5487	CCOC(=O)[C@@H](N)Cc1ccc(O)cc1
7.33	IUPAC digitized pKa	1	0	CCOC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	CCOC(=O)[C@@H](N)Cc1ccc(O)cc1	mol5487	CCOC(=O)[C@@H](N)Cc1ccc(O)cc1
7.19000005722046	QSARToolbox	1	0	CCOC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	CCOC(=O)[C@@H](N)Cc1ccc(O)cc1	mol5487	CCOC(=O)[C@@H](N)Cc1ccc(O)cc1
7.19	AttenGpKa training set	1	0	CCOC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	CCOC(=O)[C@@H](N)Cc1ccc(O)cc1	mol5487	CCOC(=O)[C@@H](N)Cc1ccc(O)cc1