pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.78	IUPAC digitized pKa	0	-1	CSc1ncc2[nH]c(SC)nc2n1	CSc1ncc2[n-]c(SC)nc2n1	mol8271	CSc1ncc2[nH]c(SC)nc2n1
7.73	AttenGpKa training set	0	-1	CSc1ncc2[nH]c(SC)nc2n1	CSc1ncc2[n-]c(SC)nc2n1	mol8271	CSc1ncc2[nH]c(SC)nc2n1
2.16	IUPAC digitized pKa	1	0	CSc1ncc2[nH]c(SC)[nH+]c2n1,CSc1nc2[nH+]c(SC)ncc2[nH]1,CSc1nc2nc(SC)[nH+]cc2[nH]1	CSc1ncc2[nH]c(SC)nc2n1	mol8271	CSc1ncc2[nH]c(SC)nc2n1
2.19	AttenGpKa training set	1	0	CSc1ncc2[nH]c(SC)[nH+]c2n1,CSc1nc2[nH+]c(SC)ncc2[nH]1,CSc1nc2nc(SC)[nH+]cc2[nH]1	CSc1ncc2[nH]c(SC)nc2n1	mol8271	CSc1ncc2[nH]c(SC)nc2n1