pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.56	IUPAC digitized pKa	0	-1	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-]	NC[C@@H](N)C(=O)[O-]	mol5345	NCC(N)C(=O)O
9.6	IUPAC digitized pKa	0	-1	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-]	NC[C@@H](N)C(=O)[O-]	mol5345	NCC(N)C(=O)O
9.51	IUPAC digitized pKa	0	-1	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-]	NC[C@@H](N)C(=O)[O-]	mol5345	NCC(N)C(=O)O
9.60000038146973	QSARToolbox	0	-1	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-]	NC[C@@H](N)C(=O)[O-]	mol5345	NCC(N)C(=O)O
9.5	QSARToolbox	0	-1	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-]	NC[C@@H](N)C(=O)[O-]	mol5345	NCC(N)C(=O)O
6.73	IUPAC digitized pKa	1	0	[NH3+]C[C@@H]([NH3+])C(=O)[O-]	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
6.8	IUPAC digitized pKa	1	0	[NH3+]C[C@@H]([NH3+])C(=O)[O-]	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
6.79	IUPAC digitized pKa	1	0	[NH3+]C[C@@H]([NH3+])C(=O)[O-]	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
6.80000019073486	QSARToolbox	1	0	[NH3+]C[C@@H]([NH3+])C(=O)[O-]	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
6.69	AttenGpKa training set	1	0	[NH3+]C[C@@H]([NH3+])C(=O)[O-]	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
1.23	IUPAC digitized pKa	2	1	[NH3+]C[C@@H]([NH3+])C(=O)O	[NH3+]C[C@@H]([NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
1.33	IUPAC digitized pKa	2	1	[NH3+]C[C@@H]([NH3+])C(=O)O	[NH3+]C[C@@H]([NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
1.3	IUPAC digitized pKa	2	1	[NH3+]C[C@@H]([NH3+])C(=O)O	[NH3+]C[C@@H]([NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
1.33000004291534	QSARToolbox	2	1	[NH3+]C[C@@H]([NH3+])C(=O)O	[NH3+]C[C@@H]([NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
1.23000001907349	QSARToolbox	2	1	[NH3+]C[C@@H]([NH3+])C(=O)O	[NH3+]C[C@@H]([NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
4.69000005722046	QSARToolbox	2	1	[NH3+]C[C@@H]([NH3+])C(=O)O	[NH3+]C[C@@H]([NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O