pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.74	Datawarrior	1	0	NC(=O)[C@H]1C[NH+]2CCC1CC2	NC(=O)[C@H]1CN2CCC1CC2	mol4477	NC(=O)C1CN2CCC1CC2
9.7399998	OCHEM	1	0	NC(=O)[C@H]1C[NH+]2CCC1CC2	NC(=O)[C@H]1CN2CCC1CC2	mol4477	NC(=O)C1CN2CCC1CC2
9.67000007629395	QSARToolbox	1	0	NC(=O)[C@H]1C[NH+]2CCC1CC2	NC(=O)[C@H]1CN2CCC1CC2	mol4477	NC(=O)C1CN2CCC1CC2
9.81999969482422	QSARToolbox	1	0	NC(=O)[C@H]1C[NH+]2CCC1CC2	NC(=O)[C@H]1CN2CCC1CC2	mol4477	NC(=O)C1CN2CCC1CC2
9.82	AttenGpKa training set	1	0	NC(=O)[C@H]1C[NH+]2CCC1CC2	NC(=O)[C@H]1CN2CCC1CC2	mol4477	NC(=O)C1CN2CCC1CC2