pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.51	AttenGpKa training set	1	0	Nc1ccc2c(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3[nH+]c2c1,[NH3+]c1ccc2c(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3nc2c1	Nc1ccc2c(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3nc2c1	mol26758	Nc1ccc2c(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3nc2c1