pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.93	Datawarrior	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
9.9300003	OCHEM	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
9.80000019073486	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
10.039999961853	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
10.0200004577637	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
9.47999954223633	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
9.53999996185303	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
9.90999984741211	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
10.1000003814697	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
9.69999980926514	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
9.7625	AttenGpKa training set	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2