pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.43	Datawarrior	1	0	CCCCSCC[NH+](CC)CC	CCCCSCCN(CC)CC	mol12880	CCCCSCCN(CC)CC
8.4300003	OCHEM	1	0	CCCCSCC[NH+](CC)CC	CCCCSCCN(CC)CC	mol12880	CCCCSCCN(CC)CC
5.57000017166138	QSARToolbox	1	0	CCCCSCC[NH+](CC)CC	CCCCSCCN(CC)CC	mol12880	CCCCSCCN(CC)CC