pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.0	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2	mol31049	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
10.3000001907349	QSARToolbox	-2	-3	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2,O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)C2	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2	mol31049	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
13.0	QSARToolbox	-2	-3	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2,O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)C2	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2	mol31049	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
14.0	AttenGpKa training set	-2	-3	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2,O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)C2	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2	mol31049	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
10.3	AttenGpKa training set	-2	-3	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2,O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)C2	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2	mol31049	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2