pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.85	IUPAC digitized pKa	1	0	C[C@@H](C[NH+](C)C)C(C#N)(c1ccccc1)c1ccccc1	C[C@@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1	mol3181	CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1
8.16	IUPAC digitized pKa	1	0	C[C@@H](C[NH+](C)C)C(C#N)(c1ccccc1)c1ccccc1	C[C@@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1	mol3181	CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1
7.9	Datawarrior	1	0	C[C@@H](C[NH+](C)C)C(C#N)(c1ccccc1)c1ccccc1	C[C@@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1	mol3181	CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1
7.9000001	OCHEM	1	0	C[C@@H](C[NH+](C)C)C(C#N)(c1ccccc1)c1ccccc1	C[C@@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1	mol3181	CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1
8.005	OCHEM	1	0	C[C@@H](C[NH+](C)C)C(C#N)(c1ccccc1)c1ccccc1	C[C@@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1	mol3181	CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1
7.90000009536743	QSARToolbox	1	0	C[C@@H](C[NH+](C)C)C(C#N)(c1ccccc1)c1ccccc1	C[C@@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1	mol3181	CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1