pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.99	Datawarrior	0	-1	C[C@](C#N)(CC(=O)O)c1ccccc1	C[C@](C#N)(CC(=O)[O-])c1ccccc1	mol13260	CC(C#N)(CC(=O)O)c1ccccc1
3.99000000953674	QSARToolbox	0	-1	C[C@](C#N)(CC(=O)O)c1ccccc1	C[C@](C#N)(CC(=O)[O-])c1ccccc1	mol13260	CC(C#N)(CC(=O)O)c1ccccc1