pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.92	Datawarrior	0	-1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(CN2CCOCC2)c1	mol15151	O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1
7.9200001	OCHEM	0	-1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(CN2CCOCC2)c1	mol15151	O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1
8.02000045776367	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(CN2CCOCC2)c1	mol15151	O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1
5.61	Datawarrior	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1	mol15151	O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1
5.6100001	OCHEM	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1	mol15151	O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1
5.53000020980835	QSARToolbox	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1	mol15151	O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1