pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.06	IUPAC digitized pKa	1	0	c1cc(CC[NH+]2CCCCC2)ccn1	c1cc(CCN2CCCCC2)ccn1	mol1284	c1cc(CCN2CCCCC2)ccn1
9.60000038146973	QSARToolbox	1	0	c1cc(CC[NH+]2CCCCC2)ccn1	c1cc(CCN2CCCCC2)ccn1	mol1284	c1cc(CCN2CCCCC2)ccn1
9.1	AttenGpKa training set	1	0	c1cc(CC[NH+]2CCCCC2)ccn1	c1cc(CCN2CCCCC2)ccn1	mol1284	c1cc(CCN2CCCCC2)ccn1
4.68	IUPAC digitized pKa	2	1	c1cc(CC[NH+]2CCCCC2)cc[nH+]1	c1cc(CC[NH+]2CCCCC2)ccn1	mol1284	c1cc(CCN2CCCCC2)ccn1
4.7	OCHEM	2	1	c1cc(CC[NH+]2CCCCC2)cc[nH+]1	c1cc(CC[NH+]2CCCCC2)ccn1	mol1284	c1cc(CCN2CCCCC2)ccn1
4.67999982833862	QSARToolbox	2	1	c1cc(CC[NH+]2CCCCC2)cc[nH+]1	c1cc(CC[NH+]2CCCCC2)ccn1	mol1284	c1cc(CCN2CCCCC2)ccn1
4.74	AttenGpKa training set	2	1	c1cc(CC[NH+]2CCCCC2)cc[nH+]1	c1cc(CC[NH+]2CCCCC2)ccn1	mol1284	c1cc(CCN2CCCCC2)ccn1