pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.5	AttenGpKa training set	0	-1	O=C1O[C@]2(c3ccccc31)c1cc(Br)c(O)c(Br)c1O[C@@H]1C(Br)=C(O)C(Br)=C[C@@H]12	O=C1O[C@]2(c3ccccc31)c1cc(Br)c([O-])c(Br)c1O[C@@H]1C(Br)=C(O)C(Br)=C[C@@H]12	mol31052	O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1OC1C(Br)=C(O)C(Br)=CC12
2.73	AttenGpKa training set	0	-1	O=C1O[C@]2(c3ccccc31)c1cc(Br)c(O)c(Br)c1O[C@@H]1C(Br)=C(O)C(Br)=C[C@@H]12	O=C1O[C@]2(c3ccccc31)c1cc(Br)c([O-])c(Br)c1O[C@@H]1C(Br)=C(O)C(Br)=C[C@@H]12	mol31052	O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1OC1C(Br)=C(O)C(Br)=CC12