pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.83	Datawarrior	1	0	CCCSCC[NH+](CC)CC	CCCSCCN(CC)CC	mol14068	CCCSCCN(CC)CC
8.8299999	OCHEM	1	0	CCCSCC[NH+](CC)CC	CCCSCCN(CC)CC	mol14068	CCCSCCN(CC)CC
5.17000007629395	QSARToolbox	1	0	CCCSCC[NH+](CC)CC	CCCSCCN(CC)CC	mol14068	CCCSCCN(CC)CC