pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.4	Datawarrior	0	-1	CC(C)[C@@H]([NH2+]c1ccccc1)C(=O)[O-],CC(C)[C@@H](Nc1ccccc1)C(=O)O	CC(C)[C@@H](Nc1ccccc1)C(=O)[O-]	mol13274	CC(C)C(Nc1ccccc1)C(=O)O
4.4000001	OCHEM	0	-1	CC(C)[C@@H]([NH2+]c1ccccc1)C(=O)[O-],CC(C)[C@@H](Nc1ccccc1)C(=O)O	CC(C)[C@@H](Nc1ccccc1)C(=O)[O-]	mol13274	CC(C)C(Nc1ccccc1)C(=O)O
4.40000009536743	QSARToolbox	0	-1	CC(C)[C@@H]([NH2+]c1ccccc1)C(=O)[O-],CC(C)[C@@H](Nc1ccccc1)C(=O)O	CC(C)[C@@H](Nc1ccccc1)C(=O)[O-]	mol13274	CC(C)C(Nc1ccccc1)C(=O)O