pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.25	IUPAC digitized pKa	0	-1	O=C1CCCC(=O)C1	O=C1[CH-]C(=O)CCC1	mol2726	O=C1CCCC(=O)C1
5.07	Caine	0	-1	O=C1CCCC(=O)C1	O=C1[CH-]C(=O)CCC1	mol2726	O=C1CCCC(=O)C1
5.26	Datawarrior	0	-1	O=C1CCCC(=O)C1	O=C1[CH-]C(=O)CCC1	mol2726	O=C1CCCC(=O)C1
5.2600002	OCHEM	0	-1	O=C1CCCC(=O)C1	O=C1[CH-]C(=O)CCC1	mol2726	O=C1CCCC(=O)C1
5.26000022888184	QSARToolbox	0	-1	O=C1CCCC(=O)C1	O=C1[CH-]C(=O)CCC1	mol2726	O=C1CCCC(=O)C1
5.266666667	AttenGpKa training set	0	-1	O=C1CCCC(=O)C1	O=C1[CH-]C(=O)CCC1	mol2726	O=C1CCCC(=O)C1