pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.27	Datawarrior	1	0	C=C(C)C(=O)OCC[NH+](C)CCCC	C=C(C)C(=O)OCCN(C)CCCC	mol13331	C=C(C)C(=O)OCCN(C)CCCC
8.2700005	OCHEM	1	0	C=C(C)C(=O)OCC[NH+](C)CCCC	C=C(C)C(=O)OCCN(C)CCCC	mol13331	C=C(C)C(=O)OCCN(C)CCCC
8.27999973297119	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH+](C)CCCC	C=C(C)C(=O)OCCN(C)CCCC	mol13331	C=C(C)C(=O)OCCN(C)CCCC
5.71999979019165	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH+](C)CCCC	C=C(C)C(=O)OCCN(C)CCCC	mol13331	C=C(C)C(=O)OCCN(C)CCCC