pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.81	IUPAC digitized pKa	1	0	c1cncc(CC[NH+]2CCCCC2)c1	c1cncc(CCN2CCCCC2)c1	mol2131	c1cncc(CCN2CCCCC2)c1
8.8100004196167	QSARToolbox	1	0	c1cncc(CC[NH+]2CCCCC2)c1	c1cncc(CCN2CCCCC2)c1	mol2131	c1cncc(CCN2CCCCC2)c1
8.85	AttenGpKa training set	1	0	c1cncc(CC[NH+]2CCCCC2)c1	c1cncc(CCN2CCCCC2)c1	mol2131	c1cncc(CCN2CCCCC2)c1
4.25	IUPAC digitized pKa	2	1	c1c[nH+]cc(CC[NH+]2CCCCC2)c1	c1cncc(CC[NH+]2CCCCC2)c1	mol2131	c1cncc(CCN2CCCCC2)c1
4.31	AttenGpKa training set	2	1	c1c[nH+]cc(CC[NH+]2CCCCC2)c1	c1cncc(CC[NH+]2CCCCC2)c1	mol2131	c1cncc(CCN2CCCCC2)c1