pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.2	IUPAC digitized pKa	1	0	[NH3+]CCn1cnc2ccccc21,NCCn1c[nH+]c2ccccc21	NCCn1cnc2ccccc21	mol4489	NCCn1cnc2ccccc21
8.12	AttenGpKa training set	1	0	[NH3+]CCn1cnc2ccccc21,NCCn1c[nH+]c2ccccc21	NCCn1cnc2ccccc21	mol4489	NCCn1cnc2ccccc21
4.27	IUPAC digitized pKa	2	1	[NH3+]CCn1c[nH+]c2ccccc21	[NH3+]CCn1cnc2ccccc21,NCCn1c[nH+]c2ccccc21	mol4489	NCCn1cnc2ccccc21
4.22	AttenGpKa training set	2	1	[NH3+]CCn1c[nH+]c2ccccc21	[NH3+]CCn1cnc2ccccc21,NCCn1c[nH+]c2ccccc21	mol4489	NCCn1cnc2ccccc21