pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.76	OCHEM	1	0	CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)O	CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)[O-]	mol32186	CC(C)(C)c1onc(O)c1CC(N)C(=O)O
2.27	OCHEM	1	0	CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)O	CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)[O-]	mol32186	CC(C)(C)c1onc(O)c1CC(N)C(=O)O
2.46000003814697	QSARToolbox	1	0	CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)O	CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)[O-]	mol32186	CC(C)(C)c1onc(O)c1CC(N)C(=O)O
5.26000022888184	QSARToolbox	1	0	CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)O	CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)[O-]	mol32186	CC(C)(C)c1onc(O)c1CC(N)C(=O)O
10.17	OCHEM	-1	-2	CC(C)(C)c1onc([O-])c1C[C@@H]([NH3+])C(=O)[O-]	CC(C)(C)c1onc([O-])c1C[C@@H](N)C(=O)[O-]	mol32186	CC(C)(C)c1onc(O)c1CC(N)C(=O)O