pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.27	IUPAC digitized pKa	1	0	c1cc(CC[NH+]2CCCC2)ccn1	c1cc(CCN2CCCC2)ccn1	mol1290	c1cc(CCN2CCCC2)ccn1
9.27000045776367	QSARToolbox	1	0	c1cc(CC[NH+]2CCCC2)ccn1	c1cc(CCN2CCCC2)ccn1	mol1290	c1cc(CCN2CCCC2)ccn1
9.31	AttenGpKa training set	1	0	c1cc(CC[NH+]2CCCC2)ccn1	c1cc(CCN2CCCC2)ccn1	mol1290	c1cc(CCN2CCCC2)ccn1
4.65	IUPAC digitized pKa	2	1	c1cc(CC[NH+]2CCCC2)cc[nH+]1	c1cc(CC[NH+]2CCCC2)ccn1	mol1290	c1cc(CCN2CCCC2)ccn1
4.65000009536743	QSARToolbox	2	1	c1cc(CC[NH+]2CCCC2)cc[nH+]1	c1cc(CC[NH+]2CCCC2)ccn1	mol1290	c1cc(CCN2CCCC2)ccn1
4.71	AttenGpKa training set	2	1	c1cc(CC[NH+]2CCCC2)cc[nH+]1	c1cc(CC[NH+]2CCCC2)ccn1	mol1290	c1cc(CCN2CCCC2)ccn1