pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.88	IUPAC digitized pKa	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-]	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.84	IUPAC digitized pKa	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-]	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.85	IUPAC digitized pKa	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-]	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.92	IUPAC digitized pKa	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-]	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.71	IUPAC digitized pKa	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-]	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.82	IUPAC digitized pKa	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-]	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.72	IUPAC digitized pKa	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-]	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
9.13	IUPAC digitized pKa	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-]	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.80000019073486	QSARToolbox	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-]	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.85000038146973	QSARToolbox	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-]	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.85999965667725	QSARToolbox	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-]	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.6899995803833	QSARToolbox	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-]	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.78999996185303	QSARToolbox	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-]	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.8	AttenGpKa training set	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-]	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.11	IUPAC digitized pKa	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
1.98	IUPAC digitized pKa	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.213	IUPAC digitized pKa	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.14	IUPAC digitized pKa	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.07999992370605	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.27999997138977	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.08999991416931	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
5.03000020980835	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.17000007629395	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.14000010490417	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.40000009536743	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.01999998092651	QSARToolbox	2	1	NC(=[OH+])C[C@H](N)C(O)=[OH+],NC(=O)C[C@H]([NH3+])C(O)=[OH+],NC(=[OH+])C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
2.02	AttenGpKa training set	2	1	NC(=[OH+])C[C@H](N)C(O)=[OH+],NC(=O)C[C@H]([NH3+])C(O)=[OH+],NC(=[OH+])C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
11.8500003814697	QSARToolbox	-1	-2	NC(=O)C[C@H](N)C(=O)[O-]	[NH-]C(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O