pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.7	OCHEM	0	-1	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1	O=[N+]([O-])c1ccc2[n-]c(C(F)(F)F)nc2c1	mol14598	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1
0.18	Datawarrior	1	0	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1	mol14598	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1
0.18000001	OCHEM	1	0	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1	mol14598	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1
0.180000007152557	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1	mol14598	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1