pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.17	IUPAC digitized pKa	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
3.03	IUPAC digitized pKa	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
4.82	Datawarrior	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
4.8200002	OCHEM	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
4.82000017166138	QSARToolbox	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
3.17000007629395	QSARToolbox	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
3.805	AttenGpKa training set	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
5.035	AttenGpKa training set	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
4.82	IUPAC digitized pKa	2	1	c1cc(-c2cc[nH+]cc2)cc[nH+]1	c1cc(-c2cc[nH+]cc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1