pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.44	IUPAC digitized pKa	1	0	CSc1n[nH+]cc2ccccc12,CSc1[nH+]ncc2ccccc12	CSc1nncc2ccccc12	mol4596	CSc1nncc2ccccc12
3.48	AttenGpKa training set	1	0	CSc1n[nH+]cc2ccccc12,CSc1[nH+]ncc2ccccc12	CSc1nncc2ccccc12	mol4596	CSc1nncc2ccccc12