pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.51	IUPAC digitized pKa	1	0	c1ccc(C[NH+]2CCCCC2)nc1	c1ccc(CN2CCCCC2)nc1	mol2443	c1ccc(CN2CCCCC2)nc1
8.51000022888184	QSARToolbox	1	0	c1ccc(C[NH+]2CCCCC2)nc1	c1ccc(CN2CCCCC2)nc1	mol2443	c1ccc(CN2CCCCC2)nc1
8.55	AttenGpKa training set	1	0	c1ccc(C[NH+]2CCCCC2)nc1	c1ccc(CN2CCCCC2)nc1	mol2443	c1ccc(CN2CCCCC2)nc1
2.61	IUPAC digitized pKa	2	1	c1ccc(C[NH+]2CCCCC2)[nH+]c1	c1ccc(C[NH+]2CCCCC2)nc1	mol2443	c1ccc(CN2CCCCC2)nc1
2.60999989509583	QSARToolbox	2	1	c1ccc(C[NH+]2CCCCC2)[nH+]c1	c1ccc(C[NH+]2CCCCC2)nc1	mol2443	c1ccc(CN2CCCCC2)nc1
2.67	AttenGpKa training set	2	1	c1ccc(C[NH+]2CCCCC2)[nH+]c1	c1ccc(C[NH+]2CCCCC2)nc1	mol2443	c1ccc(CN2CCCCC2)nc1