pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.83	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.64	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.69	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.4	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.09	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
8.38	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.72	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.41	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.25	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.1	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.84	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.75	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.65	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.56	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.48	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.38	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.74	Datawarrior	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.6	OCHEM	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.7399998	OCHEM	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.73000001907349	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.94999980926514	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.88000011444092	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
8.22000026702881	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.57999992370606	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
6.84000015258789	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.90000009536743	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.69999980926514	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.79	AttenGpKa training set	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN