pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.53	IUPAC digitized pKa	0	-1	CSc1nc2nc(N)ncc2[nH]1	CSc1nc2nc(N)ncc2[n-]1	mol8264	CSc1nc2nc(N)ncc2[nH]1
8.48	AttenGpKa training set	0	-1	CSc1nc2nc(N)ncc2[nH]1	CSc1nc2nc(N)ncc2[n-]1	mol8264	CSc1nc2nc(N)ncc2[nH]1
4.35	IUPAC digitized pKa	1	0	CSc1[nH]c2cnc(N)nc2[nH+]1,CSc1nc2nc(N)[nH+]cc2[nH]1,CSc1nc2[nH+]c(N)ncc2[nH]1,CSc1nc2nc([NH3+])ncc2[nH]1	CSc1nc2nc(N)ncc2[nH]1	mol8264	CSc1nc2nc(N)ncc2[nH]1
4.4	AttenGpKa training set	1	0	CSc1[nH]c2cnc(N)nc2[nH+]1,CSc1nc2nc(N)[nH+]cc2[nH]1,CSc1nc2[nH+]c(N)ncc2[nH]1,CSc1nc2nc([NH3+])ncc2[nH]1	CSc1nc2nc(N)ncc2[nH]1	mol8264	CSc1nc2nc(N)ncc2[nH]1