pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.84	Datawarrior	2	1	[NH3+][C@@H]1CCCC[C@@H]1[NH3+]	N[C@@H]1CCCC[C@@H]1[NH3+]	mol3294	N[C@@H]1CCCC[C@@H]1N
6.35	Datawarrior	2	1	[NH3+][C@@H]1CCCC[C@@H]1[NH3+]	N[C@@H]1CCCC[C@@H]1[NH3+]	mol3294	N[C@@H]1CCCC[C@@H]1N
6.07	AttenGpKa training set	2	1	[NH3+][C@@H]1CCCC[C@@H]1[NH3+]	N[C@@H]1CCCC[C@@H]1[NH3+]	mol3294	N[C@@H]1CCCC[C@@H]1N
9.8	AttenGpKa training set	2	1	[NH3+][C@@H]1CCCC[C@@H]1[NH3+]	N[C@@H]1CCCC[C@@H]1[NH3+]	mol3294	N[C@@H]1CCCC[C@@H]1N