pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.8	Datawarrior	1	0	C#CC(CC)(CC)[NH+](C)C(C)C	C#CC(CC)(CC)N(C)C(C)C	mol12877	C#CC(CC)(CC)N(C)C(C)C
8.8000002	OCHEM	1	0	C#CC(CC)(CC)[NH+](C)C(C)C	C#CC(CC)(CC)N(C)C(C)C	mol12877	C#CC(CC)(CC)N(C)C(C)C
7.09999990463257	QSARToolbox	1	0	C#CC(CC)(CC)[NH+](C)C(C)C	C#CC(CC)(CC)N(C)C(C)C	mol12877	C#CC(CC)(CC)N(C)C(C)C