pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.1	Hunt	0	-1	COC(=O)c1cc2nc([S@@+]([O-])Cc3ncccc3C)[nH]c2cc1C	COC(=O)c1cc2nc([S@@+]([O-])Cc3ncccc3C)[n-]c2cc1C	mol548	COC(=O)c1cc2nc([S@@+]([O-])Cc3ncccc3C)[nH]c2cc1C
3.5	Hunt	2	1	COC(=O)c1cc2[nH+]c([S@@+]([O-])Cc3[nH+]cccc3C)[nH]c2cc1C	COC(=O)c1cc2nc([S@@+]([O-])Cc3[nH+]cccc3C)[nH]c2cc1C,COC(=O)c1cc2[nH+]c([S@@+]([O-])Cc3ncccc3C)[nH]c2cc1C	mol548	COC(=O)c1cc2nc([S@@+]([O-])Cc3ncccc3C)[nH]c2cc1C