pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.12	AttenGpKa training set	1	0	Cn1cnc(N)c2ncc(=N)[nH+]c1-2,Cn1cnc(N)c2ncc(=[NH2+])nc1-2,Cn1c[nH+]c(N)c2ncc(=N)nc1-2,Cn1cnc(N)c2[nH+]cc(=N)nc1-2,Cn1cnc([NH3+])c2ncc(=N)nc1-2	Cn1cnc(N)c2ncc(=N)nc1-2	mol26220	Cn1cnc(N)c2ncc(=N)nc1-2