pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.89	IUPAC digitized pKa	0	-1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	NC(=O)[C@@H](N)Cc1ccc([O-])cc1	mol5486	NC(=O)[C@@H](N)Cc1ccc(O)cc1
10.2	IUPAC digitized pKa	0	-1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	NC(=O)[C@@H](N)Cc1ccc([O-])cc1	mol5486	NC(=O)[C@@H](N)Cc1ccc(O)cc1
7.57	IUPAC digitized pKa	1	0	NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol5486	NC(=O)[C@@H](N)Cc1ccc(O)cc1
7.48	IUPAC digitized pKa	1	0	NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol5486	NC(=O)[C@@H](N)Cc1ccc(O)cc1
8.05	IUPAC digitized pKa	1	0	NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol5486	NC(=O)[C@@H](N)Cc1ccc(O)cc1
7.36999988555908	QSARToolbox	1	0	NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol5486	NC(=O)[C@@H](N)Cc1ccc(O)cc1