pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.74	IUPAC digitized pKa	1	0	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	CC(C)(N)CN	mol3188	CC(C)(N)CN
10.0	IUPAC digitized pKa	1	0	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	CC(C)(N)CN	mol3188	CC(C)(N)CN
9.82	IUPAC digitized pKa	1	0	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	CC(C)(N)CN	mol3188	CC(C)(N)CN
9.71	AttenGpKa training set	1	0	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	CC(C)(N)CN	mol3188	CC(C)(N)CN
7.41	IUPAC digitized pKa	2	1	CC(C)([NH3+])C[NH3+]	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	mol3188	CC(C)(N)CN
6.79	IUPAC digitized pKa	2	1	CC(C)([NH3+])C[NH3+]	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	mol3188	CC(C)(N)CN
6.246	IUPAC digitized pKa	2	1	CC(C)([NH3+])C[NH3+]	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	mol3188	CC(C)(N)CN
9.42	IUPAC digitized pKa	2	1	CC(C)([NH3+])C[NH3+]	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	mol3188	CC(C)(N)CN
6.178	IUPAC digitized pKa	2	1	CC(C)([NH3+])C[NH3+]	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	mol3188	CC(C)(N)CN
6.485	AttenGpKa training set	2	1	CC(C)([NH3+])C[NH3+]	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	mol3188	CC(C)(N)CN