pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.7	Datawarrior	1	0	CC1(C)C[C@@H](O)[N+](C)(C)C1	CC1(C)C[C@@H]([O-])[N+](C)(C)C1	mol13071	CC1(C)CC(O)[N+](C)(C)C1
8.6999998	OCHEM	1	0	CC1(C)C[C@@H](O)[N+](C)(C)C1	CC1(C)C[C@@H]([O-])[N+](C)(C)C1	mol13071	CC1(C)CC(O)[N+](C)(C)C1
8.69999980926514	QSARToolbox	1	0	CC1(C)C[C@@H](O)[N+](C)(C)C1	CC1(C)C[C@@H]([O-])[N+](C)(C)C1	mol13071	CC1(C)CC(O)[N+](C)(C)C1