pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.6	Datawarrior	1	0	CC1=CC[NH+]2CC[C@@H](O)[C@@H]12	CC1=CCN2CC[C@@H](O)[C@@H]12	mol13189	CC1=CCN2CC[C@@H](O)[C@@H]12
9.60000038146973	QSARToolbox	1	0	CC1=CC[NH+]2CC[C@@H](O)[C@@H]12	CC1=CCN2CC[C@@H](O)[C@@H]12	mol13189	CC1=CCN2CC[C@@H](O)[C@@H]12
9.55	AttenGpKa training set	1	0	CC1=CC[NH+]2CC[C@@H](O)[C@@H]12	CC1=CCN2CC[C@@H](O)[C@@H]12	mol13189	CC1=CCN2CC[C@@H](O)[C@@H]12