pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.38	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	NCC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
8.1	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	NCC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
8.23	AttenGpKa training set	0	-1	[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	NCC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
3.0066	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.9965	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.9889	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.9831	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.9808	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.9789	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.9787	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.9805	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.9863	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.9924	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.92	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O