pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.95	OCHEM	2	1	[NH3+][C@H]1CCCC[C@H]1CCC[NH+]1CCCCC1	[NH3+][C@H]1CCCC[C@H]1CCCN1CCCCC1,N[C@H]1CCCC[C@H]1CCC[NH+]1CCCCC1	mol33193	NC1CCCCC1CCCN1CCCCC1
9.94999980926514	QSARToolbox	2	1	[NH3+][C@H]1CCCC[C@H]1CCC[NH+]1CCCCC1	[NH3+][C@H]1CCCC[C@H]1CCCN1CCCCC1,N[C@H]1CCCC[C@H]1CCC[NH+]1CCCCC1	mol33193	NC1CCCCC1CCCN1CCCCC1
7.90000009536743	QSARToolbox	2	1	[NH3+][C@H]1CCCC[C@H]1CCC[NH+]1CCCCC1	[NH3+][C@H]1CCCC[C@H]1CCCN1CCCCC1,N[C@H]1CCCC[C@H]1CCC[NH+]1CCCCC1	mol33193	NC1CCCCC1CCCN1CCCCC1