pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.83	IUPAC digitized pKa	0	-1	Sc1cnc2ncncc2n1	[S-]c1cnc2ncncc2n1	mol8208	Sc1cnc2ncncc2n1
3.06	AttenGpKa training set	0	-1	Sc1cnc2ncncc2n1	[S-]c1cnc2ncncc2n1	mol8208	Sc1cnc2ncncc2n1
5.78	AttenGpKa training set	0	-1	Sc1cnc2ncncc2n1	[S-]c1cnc2ncncc2n1	mol8208	Sc1cnc2ncncc2n1
3.01	IUPAC digitized pKa	1	0	Sc1cnc2[nH+]cncc2n1,Sc1cnc2nc[nH+]cc2n1,Sc1cnc2ncncc2[nH+]1,Sc1c[nH+]c2ncncc2n1	Sc1cnc2ncncc2n1	mol8208	Sc1cnc2ncncc2n1