pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.95	Datawarrior	0	-1	CC(C)(C(=O)O)[C@@H](C#N)c1ccccc1	CC(C)(C(=O)[O-])[C@@H](C#N)c1ccccc1	mol14325	CC(C)(C(=O)O)C(C#N)c1ccccc1
3.95000004768372	QSARToolbox	0	-1	CC(C)(C(=O)O)[C@@H](C#N)c1ccccc1	CC(C)(C(=O)[O-])[C@@H](C#N)c1ccccc1	mol14325	CC(C)(C(=O)O)C(C#N)c1ccccc1