pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.49	IUPAC digitized pKa	1	0	C[C@H](C[NH+]1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	C[C@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	mol3572	CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1
8.83	IUPAC digitized pKa	1	0	C[C@H](C[NH+]1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	C[C@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	mol3572	CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1
7.54	Datawarrior	1	0	C[C@H](C[NH+]1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	C[C@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	mol3572	CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1
8.16	OCHEM	1	0	C[C@H](C[NH+]1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	C[C@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	mol3572	CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1
7.53999996185303	QSARToolbox	1	0	C[C@H](C[NH+]1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	C[C@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	mol3572	CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1
7.48999977111816	QSARToolbox	1	0	C[C@H](C[NH+]1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	C[C@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	mol3572	CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1
8.82999992370606	QSARToolbox	1	0	C[C@H](C[NH+]1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	C[C@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	mol3572	CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1