pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.98	Datawarrior	0	-1	Cc1cc(Cc2cc(C)c(O)c(C)c2)c(O)c([N+](=O)[O-])c1	Cc1cc(Cc2cc(C)c([O-])c(C)c2)c(O)c([N+](=O)[O-])c1,Cc1cc(Cc2cc(C)c(O)c(C)c2)c([O-])c([N+](=O)[O-])c1	mol15397	Cc1cc(Cc2cc(C)c(O)c(C)c2)c(O)c([N+](=O)[O-])c1
11.07	Datawarrior	-1	-2	Cc1cc(Cc2cc(C)c([O-])c(C)c2)c(O)c([N+](=O)[O-])c1,Cc1cc(Cc2cc(C)c(O)c(C)c2)c([O-])c([N+](=O)[O-])c1	Cc1cc(Cc2cc(C)c([O-])c(C)c2)c([O-])c([N+](=O)[O-])c1	mol15397	Cc1cc(Cc2cc(C)c(O)c(C)c2)c(O)c([N+](=O)[O-])c1
11.0699996948242	QSARToolbox	-1	-2	Cc1cc(Cc2cc(C)c([O-])c(C)c2)c(O)c([N+](=O)[O-])c1,Cc1cc(Cc2cc(C)c(O)c(C)c2)c([O-])c([N+](=O)[O-])c1	Cc1cc(Cc2cc(C)c([O-])c(C)c2)c([O-])c([N+](=O)[O-])c1	mol15397	Cc1cc(Cc2cc(C)c(O)c(C)c2)c(O)c([N+](=O)[O-])c1