pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.5	AttenGpKa training set	0	-1	Fc1ccc2[nH]cnc2c1	Fc1ccc2[n-]cnc2c1	mol7788	Fc1ccc2[nH]cnc2c1
12.33	AttenGpKa training set	0	-1	Fc1ccc2[nH]cnc2c1	Fc1ccc2[n-]cnc2c1	mol7788	Fc1ccc2[nH]cnc2c1
4.92	IUPAC digitized pKa	1	0	Fc1ccc2[nH]c[nH+]c2c1	Fc1ccc2[nH]cnc2c1	mol7788	Fc1ccc2[nH]cnc2c1
5.11	IUPAC digitized pKa	1	0	Fc1ccc2[nH]c[nH+]c2c1	Fc1ccc2[nH]cnc2c1	mol7788	Fc1ccc2[nH]cnc2c1
5.1100001	OCHEM	1	0	Fc1ccc2[nH]c[nH+]c2c1	Fc1ccc2[nH]cnc2c1	mol7788	Fc1ccc2[nH]cnc2c1
5.0	AttenGpKa training set	1	0	Fc1ccc2[nH]c[nH+]c2c1	Fc1ccc2[nH]cnc2c1	mol7788	Fc1ccc2[nH]cnc2c1