pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.26	IUPAC digitized pKa	1	0	C[NH+](C)CCC(C#N)(c1ccccc1)c1ccccc1	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1	mol3180	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
8.31	Datawarrior	1	0	C[NH+](C)CCC(C#N)(c1ccccc1)c1ccccc1	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1	mol3180	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
8.3100004	OCHEM	1	0	C[NH+](C)CCC(C#N)(c1ccccc1)c1ccccc1	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1	mol3180	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
8.26000022888184	QSARToolbox	1	0	C[NH+](C)CCC(C#N)(c1ccccc1)c1ccccc1	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1	mol3180	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
8.3100004196167	QSARToolbox	1	0	C[NH+](C)CCC(C#N)(c1ccccc1)c1ccccc1	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1	mol3180	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
8.54	AttenGpKa training set	1	0	C[NH+](C)CCC(C#N)(c1ccccc1)c1ccccc1	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1	mol3180	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1