pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.22	IUPAC digitized pKa	1	0	CC(C)(CN)C[NH3+]	CC(C)(CN)CN	mol889	CC(C)(CN)CN
9.07	IUPAC digitized pKa	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
10.22	IUPAC digitized pKa	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
8.18	IUPAC digitized pKa	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
9.65	IUPAC digitized pKa	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
7.55	IUPAC digitized pKa	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
10.19	Datawarrior	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
7.99	Datawarrior	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
9.9	OCHEM	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
8.5	OCHEM	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN