pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.39	IUPAC digitized pKa	1	0	c1ccc(CC[NH+]2CCCC2)nc1	c1ccc(CCN2CCCC2)nc1	mol1288	c1ccc(CCN2CCCC2)nc1
9.39000034332275	QSARToolbox	1	0	c1ccc(CC[NH+]2CCCC2)nc1	c1ccc(CCN2CCCC2)nc1	mol1288	c1ccc(CCN2CCCC2)nc1
9.43	AttenGpKa training set	1	0	c1ccc(CC[NH+]2CCCC2)nc1	c1ccc(CCN2CCCC2)nc1	mol1288	c1ccc(CCN2CCCC2)nc1
3.6	IUPAC digitized pKa	2	1	c1ccc(CC[NH+]2CCCC2)[nH+]c1	c1ccc(CC[NH+]2CCCC2)nc1	mol1288	c1ccc(CCN2CCCC2)nc1
3.59999990463257	QSARToolbox	2	1	c1ccc(CC[NH+]2CCCC2)[nH+]c1	c1ccc(CC[NH+]2CCCC2)nc1	mol1288	c1ccc(CCN2CCCC2)nc1
3.66	AttenGpKa training set	2	1	c1ccc(CC[NH+]2CCCC2)[nH+]c1	c1ccc(CC[NH+]2CCCC2)nc1	mol1288	c1ccc(CCN2CCCC2)nc1