pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.91	IUPAC digitized pKa	1	0	CC(C)C[NH2+]CC(C)C	CC(C)CNCC(C)C	mol2045	CC(C)CNCC(C)C
10.59	Datawarrior	1	0	CC(C)C[NH2+]CC(C)C	CC(C)CNCC(C)C	mol2045	CC(C)CNCC(C)C
10.705	OCHEM	1	0	CC(C)C[NH2+]CC(C)C	CC(C)CNCC(C)C	mol2045	CC(C)CNCC(C)C
10.66	AttenGpKa training set	1	0	CC(C)C[NH2+]CC(C)C	CC(C)CNCC(C)C	mol2045	CC(C)CNCC(C)C