pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.79	Datawarrior	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
8.57999992370606	QSARToolbox	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
8.85000038146973	QSARToolbox	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
8.85999965667725	QSARToolbox	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
9.0	QSARToolbox	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
8.96000003814697	QSARToolbox	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
7.80000019073486	QSARToolbox	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
8.82	AttenGpKa training set	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2