pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.88	IUPAC digitized pKa	1	0	OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12	OCC1=CCN2CC[C@@H](O)[C@@H]12	mol5221	OCC1=CCN2CC[C@@H](O)[C@@H]12
8.92	Datawarrior	1	0	OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12	OCC1=CCN2CC[C@@H](O)[C@@H]12	mol5221	OCC1=CCN2CC[C@@H](O)[C@@H]12
8.92000007629395	QSARToolbox	1	0	OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12	OCC1=CCN2CC[C@@H](O)[C@@H]12	mol5221	OCC1=CCN2CC[C@@H](O)[C@@H]12
8.94	AttenGpKa training set	1	0	OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12	OCC1=CCN2CC[C@@H](O)[C@@H]12	mol5221	OCC1=CCN2CC[C@@H](O)[C@@H]12