pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.36	IUPAC digitized pKa	1	0	c1cncc(C[NH+]2CCCC2)c1	c1cncc(CN2CCCC2)c1	mol1292	c1cncc(CN2CCCC2)c1
8.11	Baltruschat ChEMBL	1	0	c1cncc(C[NH+]2CCCC2)c1	c1cncc(CN2CCCC2)c1	mol1292	c1cncc(CN2CCCC2)c1
8.35999965667725	QSARToolbox	1	0	c1cncc(C[NH+]2CCCC2)c1	c1cncc(CN2CCCC2)c1	mol1292	c1cncc(CN2CCCC2)c1
8.4	AttenGpKa training set	1	0	c1cncc(C[NH+]2CCCC2)c1	c1cncc(CN2CCCC2)c1	mol1292	c1cncc(CN2CCCC2)c1
3.14	IUPAC digitized pKa	2	1	c1c[nH+]cc(C[NH+]2CCCC2)c1	c1cncc(C[NH+]2CCCC2)c1	mol1292	c1cncc(CN2CCCC2)c1
3.14000010490417	QSARToolbox	2	1	c1c[nH+]cc(C[NH+]2CCCC2)c1	c1cncc(C[NH+]2CCCC2)c1	mol1292	c1cncc(CN2CCCC2)c1
3.2	AttenGpKa training set	2	1	c1c[nH+]cc(C[NH+]2CCCC2)c1	c1cncc(C[NH+]2CCCC2)c1	mol1292	c1cncc(CN2CCCC2)c1