pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.8	Datawarrior	0	-1	CC(C)(C(=O)O)[C@@H](C(N)=O)c1ccccc1	CC(C)(C(=O)[O-])[C@@H](C(N)=O)c1ccccc1	mol14473	CC(C)(C(=O)O)C(C(N)=O)c1ccccc1
4.8000002	OCHEM	0	-1	CC(C)(C(=O)O)[C@@H](C(N)=O)c1ccccc1	CC(C)(C(=O)[O-])[C@@H](C(N)=O)c1ccccc1	mol14473	CC(C)(C(=O)O)C(C(N)=O)c1ccccc1
4.80000019073486	QSARToolbox	0	-1	CC(C)(C(=O)O)[C@@H](C(N)=O)c1ccccc1	CC(C)(C(=O)[O-])[C@@H](C(N)=O)c1ccccc1	mol14473	CC(C)(C(=O)O)C(C(N)=O)c1ccccc1