pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.27	IUPAC digitized pKa	0	-1	CC1(C)CC(=O)CC(=O)C1	CC1(C)CC(=O)[CH-]C(=O)C1	mol2727	CC1(C)CC(=O)CC(=O)C1
5.25	IUPAC digitized pKa	0	-1	CC1(C)CC(=O)CC(=O)C1	CC1(C)CC(=O)[CH-]C(=O)C1	mol2727	CC1(C)CC(=O)CC(=O)C1
5.03	Caine	0	-1	CC1(C)CC(=O)CC(=O)C1	CC1(C)CC(=O)[CH-]C(=O)C1	mol2727	CC1(C)CC(=O)CC(=O)C1
5.21	Datawarrior	0	-1	CC1(C)CC(=O)CC(=O)C1	CC1(C)CC(=O)[CH-]C(=O)C1	mol2727	CC1(C)CC(=O)CC(=O)C1
5.15	OCHEM	0	-1	CC1(C)CC(=O)CC(=O)C1	CC1(C)CC(=O)[CH-]C(=O)C1	mol2727	CC1(C)CC(=O)CC(=O)C1
5.15000009536743	QSARToolbox	0	-1	CC1(C)CC(=O)CC(=O)C1	CC1(C)CC(=O)[CH-]C(=O)C1	mol2727	CC1(C)CC(=O)CC(=O)C1