pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.151	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
1.96	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.15	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.21	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.7	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.123	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.129	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.136	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.144	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.16	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.172	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.187	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.207	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.48	OCHEM	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.03999996185303	QSARToolbox	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.21000003814697	QSARToolbox	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.09999990463257	QSARToolbox	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.15000009536743	QSARToolbox	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.417	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
6.98	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.05	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.33	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.74	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.401	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.4	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.408	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.428	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.441	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.458	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.472	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.28999996185303	QSARToolbox	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.69999980926514	QSARToolbox	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
6.98000001907349	QSARToolbox	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.24	AttenGpKa training set	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O