pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.08	Datawarrior	1	0	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1[NH3+]	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1N	mol12770	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1N
6.68	Datawarrior	2	1	[NH3+][C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1[NH3+]	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1[NH3+]	mol12770	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1N
6.67999982833862	QSARToolbox	2	1	[NH3+][C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1[NH3+]	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1[NH3+]	mol12770	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1N