pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.4	IUPAC digitized pKa	1	0	C[C@H]1CC[NH+]2CCC[C@@H]12	C[C@H]1CCN2CCC[C@@H]12	mol5189	C[C@H]1CCN2CCC[C@@H]12
11.44	Datawarrior	1	0	C[C@H]1CC[NH+]2CCC[C@@H]12	C[C@H]1CCN2CCC[C@@H]12	mol5189	C[C@H]1CCN2CCC[C@@H]12
11.4399995803833	QSARToolbox	1	0	C[C@H]1CC[NH+]2CCC[C@@H]12	C[C@H]1CCN2CCC[C@@H]12	mol5189	C[C@H]1CCN2CCC[C@@H]12
11.48	AttenGpKa training set	1	0	C[C@H]1CC[NH+]2CCC[C@@H]12	C[C@H]1CCN2CCC[C@@H]12	mol5189	C[C@H]1CCN2CCC[C@@H]12