pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.59	Datawarrior	0	-1	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1,O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCCOCCOCCOCCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(CN2CCOCCOCCOCCOCCOCC2)c1	mol15448	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1
9.5900002	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1,O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCCOCCOCCOCCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(CN2CCOCCOCCOCCOCCOCC2)c1	mol15448	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1
5.77	Datawarrior	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCOCCOCCOCCOCCOCC2)c1	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1,O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCCOCCOCCOCCOCC2)c1	mol15448	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1
5.76999998092651	QSARToolbox	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCOCCOCCOCCOCCOCC2)c1	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1,O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCCOCCOCCOCCOCC2)c1	mol15448	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1