pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.55	IUPAC digitized pKa	1	0	CC[NH+](CCC#N)CCC#N	CCN(CCC#N)CCC#N	mol3116	CCN(CCC#N)CCC#N
4.5500002	OCHEM	1	0	CC[NH+](CCC#N)CCC#N	CCN(CCC#N)CCC#N	mol3116	CCN(CCC#N)CCC#N
4.55000019073486	QSARToolbox	1	0	CC[NH+](CCC#N)CCC#N	CCN(CCC#N)CCC#N	mol3116	CCN(CCC#N)CCC#N