pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.15	Datawarrior	1	0	CS(=O)(=O)[NH2+]c1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1,CS(=O)(=O)Nc1ccc(C[C@@H]([NH3+])C(=O)O)cc1	CS(=O)(=O)Nc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1	mol15237	CS(=O)(=O)Nc1ccc(CC(N)C(=O)O)cc1
3.1500001	OCHEM	1	0	CS(=O)(=O)[NH2+]c1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1,CS(=O)(=O)Nc1ccc(C[C@@H]([NH3+])C(=O)O)cc1	CS(=O)(=O)Nc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1	mol15237	CS(=O)(=O)Nc1ccc(CC(N)C(=O)O)cc1
3.15000009536743	QSARToolbox	1	0	CS(=O)(=O)[NH2+]c1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1,CS(=O)(=O)Nc1ccc(C[C@@H]([NH3+])C(=O)O)cc1	CS(=O)(=O)Nc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1	mol15237	CS(=O)(=O)Nc1ccc(CC(N)C(=O)O)cc1