pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.11	AttenGpKa training set	0	-1	O=[N+]([O-])c1n[nH]c(Cc2nc([N+](=O)[O-])n[nH]2)n1	O=[N+]([O-])c1n[n-]c(Cc2nc([N+](=O)[O-])n[nH]2)n1	mol25568	O=[N+]([O-])c1n[nH]c(Cc2nc([N+](=O)[O-])n[nH]2)n1
6.23	AttenGpKa training set	-1	-2	O=[N+]([O-])c1n[n-]c(Cc2nc([N+](=O)[O-])n[nH]2)n1	O=[N+]([O-])c1n[n-]c([CH-]c2nc([N+](=O)[O-])n[nH]2)n1,O=[N+]([O-])c1n[n-]c(Cc2nc([N+](=O)[O-])n[n-]2)n1	mol25568	O=[N+]([O-])c1n[nH]c(Cc2nc([N+](=O)[O-])n[nH]2)n1