pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.79	AttenGpKa training set	0	-1	Nc1cc(C(=O)[O-])nc(N)[nH+]1,Nc1cc(C(=O)[O-])[nH+]c(N)n1,Nc1nc([NH3+])cc(C(=O)[O-])n1	Nc1cc(C(=O)[O-])nc(N)n1	mol25752	Nc1cc(C(=O)O)nc(N)n1
1.35	AttenGpKa training set	1	0	Nc1nc([NH3+])cc(C(=O)O)n1,Nc1cc(C(=O)O)[nH+]c(N)n1,Nc1cc(C(O)=[OH+])nc(N)n1,Nc1cc(C(=O)O)nc([NH3+])n1,Nc1cc(C(=O)O)nc(N)[nH+]1	Nc1cc(C(=O)[O-])nc(N)[nH+]1,Nc1cc(C(=O)[O-])[nH+]c(N)n1,Nc1nc([NH3+])cc(C(=O)[O-])n1	mol25752	Nc1cc(C(=O)O)nc(N)n1