pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.94	AttenGpKa training set	0	-1	O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O	O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1O	mol29966	O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O
3.15	AttenGpKa training set	0	-1	O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O	O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1O	mol29966	O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O
9.11	AttenGpKa training set	-2	-3	O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1O	O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]	mol29966	O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O