pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.72	Datawarrior	0	-1	Cn1c[nH+]cc1C[C@@H](N)C(=O)[O-],Cn1cncc1C[C@@H]([NH3+])C(=O)[O-]	Cn1cncc1C[C@@H](N)C(=O)[O-]	mol12712	Cn1cncc1CC(N)C(=O)O
8.7200003	OCHEM	0	-1	Cn1c[nH+]cc1C[C@@H](N)C(=O)[O-],Cn1cncc1C[C@@H]([NH3+])C(=O)[O-]	Cn1cncc1C[C@@H](N)C(=O)[O-]	mol12712	Cn1cncc1CC(N)C(=O)O
6.53	Datawarrior	1	0	Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)[O-]	Cn1c[nH+]cc1C[C@@H](N)C(=O)[O-],Cn1cncc1C[C@@H]([NH3+])C(=O)[O-]	mol12712	Cn1cncc1CC(N)C(=O)O
1.84	Datawarrior	2	1	Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)O	Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)[O-]	mol12712	Cn1cncc1CC(N)C(=O)O
2.0	QSARToolbox	2	1	Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)O	Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)[O-]	mol12712	Cn1cncc1CC(N)C(=O)O
1.91999995708466	QSARToolbox	2	1	Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)O	Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)[O-]	mol12712	Cn1cncc1CC(N)C(=O)O