pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.25	IUPAC digitized pKa	0	-1	CSc1nc2nc(O)ncc2[nH]1	CSc1nc2nc(O)ncc2[n-]1,CSc1nc2nc([O-])ncc2[nH]1	mol8312	CSc1nc2nc(O)ncc2[nH]1
7.2	AttenGpKa training set	0	-1	CSc1nc2nc(O)ncc2[nH]1	CSc1nc2nc(O)ncc2[n-]1,CSc1nc2nc([O-])ncc2[nH]1	mol8312	CSc1nc2nc(O)ncc2[nH]1
2.25	IUPAC digitized pKa	1	0	CSc1nc2[nH+]c(O)ncc2[nH]1,CSc1nc2nc(O)[nH+]cc2[nH]1,CSc1[nH]c2cnc(O)nc2[nH+]1	CSc1nc2nc(O)ncc2[nH]1	mol8312	CSc1nc2nc(O)ncc2[nH]1
2.3	AttenGpKa training set	1	0	CSc1nc2[nH+]c(O)ncc2[nH]1,CSc1nc2nc(O)[nH+]cc2[nH]1,CSc1[nH]c2cnc(O)nc2[nH+]1	CSc1nc2nc(O)ncc2[nH]1	mol8312	CSc1nc2nc(O)ncc2[nH]1
12.38	IUPAC digitized pKa	-1	-2	CSc1nc2nc(O)ncc2[n-]1,CSc1nc2nc([O-])ncc2[nH]1	CSc1nc2nc([O-])ncc2[n-]1	mol8312	CSc1nc2nc(O)ncc2[nH]1