pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.3064	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
10.1341	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.9654	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.8037	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.6467	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.498	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.3485	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.2082	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.0702	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
8.9401	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
8.813	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.5	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.4	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.97	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.66	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.36	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.11	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.49	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.58	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.45	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
10.1362	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.8062	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.4994	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.2117	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
8.9336	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.48	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.56	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.55	Datawarrior	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.499	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.5500002	OCHEM	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.51	OCHEM	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.47	AttenGpKa training set	1	0	[NH3+]CCO	NCCO	mol854	NCCO