pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.77	Datawarrior	1	0	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)nc2c1	mol14597	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)nc2c1
0.76999998	OCHEM	1	0	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)nc2c1	mol14597	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)nc2c1
0.769999980926514	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)nc2c1	mol14597	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)nc2c1