pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.12	Datawarrior	0	-1	CC[NH+]1CCC[C@@H]1CNC(=O)c1c([O-])c(Cl)cc(Cl)c1OC	CCN1CCC[C@@H]1CNC(=O)c1c([O-])c(Cl)cc(Cl)c1OC	mol15092	CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
9.1199999	OCHEM	0	-1	CC[NH+]1CCC[C@@H]1CNC(=O)c1c([O-])c(Cl)cc(Cl)c1OC	CCN1CCC[C@@H]1CNC(=O)c1c([O-])c(Cl)cc(Cl)c1OC	mol15092	CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
5.75	Datawarrior	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC	CC[NH+]1CCC[C@@H]1CNC(=O)c1c([O-])c(Cl)cc(Cl)c1OC	mol15092	CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC