pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.3	IUPAC digitized pKa	1	0	c1cncc(C[NH+]2CCCCC2)c1	c1cncc(CN2CCCCC2)c1	mol1285	c1cncc(CN2CCCCC2)c1
8.16	Baltruschat ChEMBL	1	0	c1cncc(C[NH+]2CCCCC2)c1	c1cncc(CN2CCCCC2)c1	mol1285	c1cncc(CN2CCCCC2)c1
8.30000019073486	QSARToolbox	1	0	c1cncc(C[NH+]2CCCCC2)c1	c1cncc(CN2CCCCC2)c1	mol1285	c1cncc(CN2CCCCC2)c1
8.34	AttenGpKa training set	1	0	c1cncc(C[NH+]2CCCCC2)c1	c1cncc(CN2CCCCC2)c1	mol1285	c1cncc(CN2CCCCC2)c1
3.16	IUPAC digitized pKa	2	1	c1c[nH+]cc(C[NH+]2CCCCC2)c1	c1cncc(C[NH+]2CCCCC2)c1	mol1285	c1cncc(CN2CCCCC2)c1
3.16000008583069	QSARToolbox	2	1	c1c[nH+]cc(C[NH+]2CCCCC2)c1	c1cncc(C[NH+]2CCCCC2)c1	mol1285	c1cncc(CN2CCCCC2)c1
3.22	AttenGpKa training set	2	1	c1c[nH+]cc(C[NH+]2CCCCC2)c1	c1cncc(C[NH+]2CCCCC2)c1	mol1285	c1cncc(CN2CCCCC2)c1