pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
13.0	IUPAC digitized pKa	0	-1	CSc1nc2cc3c(cc2[nH]1)CCCC3	CSc1nc2cc3c(cc2[n-]1)CCCC3	mol5064	CSc1nc2cc3c(cc2[nH]1)CCCC3
5.0	IUPAC digitized pKa	1	0	CSc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CSc1nc2cc3c(cc2[nH]1)CCCC3	mol5064	CSc1nc2cc3c(cc2[nH]1)CCCC3
4.9	AttenGpKa training set	1	0	CSc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CSc1nc2cc3c(cc2[nH]1)CCCC3	mol5064	CSc1nc2cc3c(cc2[nH]1)CCCC3