pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.17000007629395	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O
8.18000030517578	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O
6.15999984741211	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O
8.39	AttenGpKa training set	0	-1	C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O
3.10999989509583	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O	C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O
3.17000007629395	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O	C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O
3.20000004768372	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O	C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O
3.19000005722046	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O	C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O
10.8900003433228	QSARToolbox	-1	-2	C[C@H](N)C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)[N-]CC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O