pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.28	IUPAC digitized pKa	1	0	c1cncc(CC[NH+]2CCCC2)c1	c1cncc(CCN2CCCC2)c1	mol1289	c1cncc(CCN2CCCC2)c1
9.27999973297119	QSARToolbox	1	0	c1cncc(CC[NH+]2CCCC2)c1	c1cncc(CCN2CCCC2)c1	mol1289	c1cncc(CCN2CCCC2)c1
9.32	AttenGpKa training set	1	0	c1cncc(CC[NH+]2CCCC2)c1	c1cncc(CCN2CCCC2)c1	mol1289	c1cncc(CCN2CCCC2)c1
4.28	IUPAC digitized pKa	2	1	c1c[nH+]cc(CC[NH+]2CCCC2)c1	c1cncc(CC[NH+]2CCCC2)c1	mol1289	c1cncc(CCN2CCCC2)c1
4.28000020980835	QSARToolbox	2	1	c1c[nH+]cc(CC[NH+]2CCCC2)c1	c1cncc(CC[NH+]2CCCC2)c1	mol1289	c1cncc(CCN2CCCC2)c1
4.34	AttenGpKa training set	2	1	c1c[nH+]cc(CC[NH+]2CCCC2)c1	c1cncc(CC[NH+]2CCCC2)c1	mol1289	c1cncc(CCN2CCCC2)c1