pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
-8.14	AttenGpKa training set	3	2	O=[N+]([O-])c1ccc(-n2nn[nH+]c2-c2[nH+]n[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2n[nH+][nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2[nH+]nnc2-c2[nH+]n[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nnnc2-c2[nH+][nH+][nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2[nH+]nnc2-c2n[nH+][nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2[nH+][nH+]nn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nn[nH+]c2-c2[nH+][nH+]nn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2[nH+]n[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+][nH+]c2-c2nn[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nn[nH+]c2-c2n[nH+][nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1	O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2n[nH+]nn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2nn[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2[nH+]nnc2-c2nn[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nnnc2-c2[nH+][nH+]nn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nn[nH+]c2-c2nn[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nnnc2-c2[nH+]n[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nn[nH+]c2-c2[nH+]nnn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2[nH+]nnn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nnnc2-c2n[nH+][nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1	mol26049	O=[N+]([O-])c1ccc(-n2nnnc2-c2nnnn2-c2ccc([N+](=O)[O-])cc2)cc1