pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.72	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.65	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.71	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
10.562	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
10.194	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.853	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.535	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.24	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
8.963	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
8.705	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.74	Datawarrior	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.96	OCHEM	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.7399998	OCHEM	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.715	OCHEM	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.653333333	AttenGpKa training set	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO