pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.37	OCHEM	1	0	CC[NH+]1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c([NH3+])cc1OC	CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC	mol412	CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
9.3	OCHEM	1	0	CC[NH+]1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c([NH3+])cc1OC	CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC	mol412	CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC