pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.5	OCHEM	1	0	COc1ccc([C@@H](Cc2cc([N+](=O)[O-])ccc2OC)c2csc([NH3+])n2)cc1,COc1ccc([C@@H](Cc2cc([N+](=O)[O-])ccc2OC)c2csc(N)[nH+]2)cc1	COc1ccc([C@@H](Cc2cc([N+](=O)[O-])ccc2OC)c2csc(N)n2)cc1	mol21427	COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2csc(N)n2)cc1