pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.39	AttenGpKa training set	0	-1	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c(O)c1Oc1c2cc(Br)c(O)c1O	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c([O-])c1Oc1c2cc(Br)c(O)c1O,O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c(O)c1Oc1c2cc(Br)c(O)c1O	mol31042	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c(O)c1Oc1c2cc(Br)c(O)c1O
9.06	AttenGpKa training set	-3	-4	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c([O-])c1O,O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c(O)c1[O-]	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c([O-])c1[O-]	mol31042	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c(O)c1Oc1c2cc(Br)c(O)c1O
11.31	AttenGpKa training set	-3	-4	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c([O-])c1O,O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c(O)c1[O-]	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c([O-])c1[O-]	mol31042	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c(O)c1Oc1c2cc(Br)c(O)c1O