pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.24	IUPAC digitized pKa	1	0	CSc1nc(C)c2c(n1)[nH+]cn2C,CSc1nc(C)c2c(ncn2C)[nH+]1,CSc1nc2ncn(C)c2c(C)[nH+]1	CSc1nc(C)c2c(ncn2C)n1	mol8293	CSc1nc(C)c2c(ncn2C)n1
2.27	AttenGpKa training set	1	0	CSc1nc(C)c2c(n1)[nH+]cn2C,CSc1nc(C)c2c(ncn2C)[nH+]1,CSc1nc2ncn(C)c2c(C)[nH+]1	CSc1nc(C)c2c(ncn2C)n1	mol8293	CSc1nc(C)c2c(ncn2C)n1