pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.55	AttenGpKa training set	1	0	O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1	mol25039	O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1
10.2	AttenGpKa training set	-3	-4	O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1	mol25039	O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1