pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
-4.54	AttenGpKa training set	2	1	O=C([O-])Cn1[nH+][nH+]c(-c2ccc(Br)cc2)[nH+]1,O=C(O)Cn1[nH+]nc(-c2ccc(Br)cc2)[nH+]1,O=C(O)Cn1n[nH+]c(-c2ccc(Br)cc2)[nH+]1,O=C(O)Cn1nc(-c2ccc(Br)cc2)[nH+][nH+]1	O=C(O)Cn1nnc(-c2ccc(Br)cc2)[nH+]1,O=C(O)Cn1nc(-c2ccc(Br)cc2)n[nH+]1,O=C(O)Cn1n[nH+]c(-c2ccc(Br)cc2)n1	mol26039	O=C(O)Cn1nnc(-c2ccc(Br)cc2)n1