pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.88	IUPAC digitized pKa	1	0	c1cc(C[NH+]2CCCCC2)ccn1	c1cc(CN2CCCCC2)ccn1	mol1286	c1cc(CN2CCCCC2)ccn1
7.88000011444092	QSARToolbox	1	0	c1cc(C[NH+]2CCCCC2)ccn1	c1cc(CN2CCCCC2)ccn1	mol1286	c1cc(CN2CCCCC2)ccn1
7.92	AttenGpKa training set	1	0	c1cc(C[NH+]2CCCCC2)ccn1	c1cc(CN2CCCCC2)ccn1	mol1286	c1cc(CN2CCCCC2)ccn1
3.9	IUPAC digitized pKa	2	1	c1cc(C[NH+]2CCCCC2)cc[nH+]1	c1cc(C[NH+]2CCCCC2)ccn1	mol1286	c1cc(CN2CCCCC2)ccn1
3.90000009536743	QSARToolbox	2	1	c1cc(C[NH+]2CCCCC2)cc[nH+]1	c1cc(C[NH+]2CCCCC2)ccn1	mol1286	c1cc(CN2CCCCC2)ccn1
3.96	AttenGpKa training set	2	1	c1cc(C[NH+]2CCCCC2)cc[nH+]1	c1cc(C[NH+]2CCCCC2)ccn1	mol1286	c1cc(CN2CCCCC2)ccn1