pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.4	Datawarrior	0	-1	N#C[C@@H](CCC(=O)O)c1ccccc1	N#C[C@@H](CCC(=O)[O-])c1ccccc1	mol13258	N#CC(CCC(=O)O)c1ccccc1
4.4000001	OCHEM	0	-1	N#C[C@@H](CCC(=O)O)c1ccccc1	N#C[C@@H](CCC(=O)[O-])c1ccccc1	mol13258	N#CC(CCC(=O)O)c1ccccc1
4.40000009536743	QSARToolbox	0	-1	N#C[C@@H](CCC(=O)O)c1ccccc1	N#C[C@@H](CCC(=O)[O-])c1ccccc1	mol13258	N#CC(CCC(=O)O)c1ccccc1