pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.46	IUPAC digitized pKa	1	0	CSc1cccc2[nH+]cccc12	CSc1cccc2ncccc12	mol4459	CSc1cccc2ncccc12
4.5	Datawarrior	1	0	CSc1cccc2[nH+]cccc12	CSc1cccc2ncccc12	mol4459	CSc1cccc2ncccc12