pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
13.0	AttenGpKa training set	0	-1	Nc1ccc(-c2nc3ccccc3[nH]2)cc1	Nc1ccc(-c2nc3ccccc3[n-]2)cc1	mol23906	Nc1ccc(-c2nc3ccccc3[nH]2)cc1
5.495	AttenGpKa training set	1	0	Nc1ccc(-c2[nH]c3ccccc3[nH+]2)cc1,[NH3+]c1ccc(-c2nc3ccccc3[nH]2)cc1	Nc1ccc(-c2nc3ccccc3[nH]2)cc1	mol23906	Nc1ccc(-c2nc3ccccc3[nH]2)cc1
1.38	AttenGpKa training set	2	1	[NH3+]c1ccc(-c2[nH]c3ccccc3[nH+]2)cc1	Nc1ccc(-c2[nH]c3ccccc3[nH+]2)cc1,[NH3+]c1ccc(-c2nc3ccccc3[nH]2)cc1	mol23906	Nc1ccc(-c2nc3ccccc3[nH]2)cc1