pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.22	IUPAC digitized pKa	1	0	CSc1cnc2nc[nH+]cc2n1,CSc1cnc2ncncc2[nH+]1,CSc1c[nH+]c2ncncc2n1,CSc1cnc2[nH+]cncc2n1	CSc1cnc2ncncc2n1	mol8211	CSc1cnc2ncncc2n1
3.27	AttenGpKa training set	1	0	CSc1cnc2nc[nH+]cc2n1,CSc1cnc2ncncc2[nH+]1,CSc1c[nH+]c2ncncc2n1,CSc1cnc2[nH+]cncc2n1	CSc1cnc2ncncc2n1	mol8211	CSc1cnc2ncncc2n1