pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.556	IUPAC digitized pKa	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.393	IUPAC digitized pKa	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.432	IUPAC digitized pKa	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.473	IUPAC digitized pKa	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.514	IUPAC digitized pKa	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.598	IUPAC digitized pKa	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.64	IUPAC digitized pKa	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.683	IUPAC digitized pKa	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.726	IUPAC digitized pKa	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.55999994277954	QSARToolbox	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.55599999427795	QSARToolbox	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.56	AttenGpKa training set	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C