pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.62	Baltruschat ChEMBL	0	-1	c1ccc(-c2cnn[nH]2)cc1	c1ccc(-c2cnn[n-]2)cc1	mol17064	c1ccc(-c2cnn[nH]2)cc1
6.25	AttenGpKa training set	0	-1	c1ccc(-c2cnn[nH]2)cc1	c1ccc(-c2cnn[n-]2)cc1	mol17064	c1ccc(-c2cnn[nH]2)cc1
0.4	Baltruschat ChEMBL	1	0	c1ccc(-c2c[nH+]n[nH]2)cc1,c1ccc(-c2cn[nH+][nH]2)cc1	c1ccc(-c2cnn[nH]2)cc1	mol17064	c1ccc(-c2cnn[nH]2)cc1