pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.3	OCHEM	0	-1	O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12	O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12	mol329	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12
4.0	AttenGpKa training set	1	0	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12	O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12	mol329	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12