pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.752	IUPAC digitized pKa	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
4.766	IUPAC digitized pKa	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
4.821	IUPAC digitized pKa	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
4.84	Datawarrior	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
4.8400002	OCHEM	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
4.83	OCHEM	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
4.84000015258789	QSARToolbox	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
4.82999992370606	QSARToolbox	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
4.76	AttenGpKa training set	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O