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(Br)cc(Br)c1OC	CCN1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(Br)c1OC	mol15093	CCN1CCCC1CNC(=O)c1c(O)c(Br)cc(Br)c1OC
9.1199999	OCHEM	0	-1	CC[NH+]1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(Br)c1OC	CCN1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(Br)c1OC	mol15093	CCN1CCCC1CNC(=O)c1c(O)c(Br)cc(Br)c1OC
5.88	Datawarrior	1	0	CC[NH+]1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(Br)c1OC	CC[NH+]1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(Br)c1OC	mol15093	CCN1CCCC1CNC(=O)c1c(O)c(Br)cc(Br)c1OC
5.8800001	OCHEM	1	0	CC[NH+]1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(Br)c1OC	CC[NH+]1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(Br)c1OC	mol15093	CCN1CCCC1CNC(=O)c1c(O)c(Br)cc(Br)c1OC