pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.05	IUPAC digitized pKa	-1	-2	O=C1Nc2nccnc2[C-](O)N1	O=C1[N-][C@H]([O-])c2nccnc2N1,O=C1[N-]c2nccnc2[C-](O)N1,O=C1[N-][C-](O)c2nccnc2N1,O=C1[N-]c2nccnc2[C@@H](O)[N-]1,O=C1Nc2nccnc2[C-]([O-])N1	mol9679	O=C1Nc2nccnc2C(O)N1
13.03	AttenGpKa training set	-1	-2	O=C1Nc2nccnc2[C-](O)N1	O=C1[N-][C@H]([O-])c2nccnc2N1,O=C1[N-]c2nccnc2[C-](O)N1,O=C1[N-][C-](O)c2nccnc2N1,O=C1[N-]c2nccnc2[C@@H](O)[N-]1,O=C1Nc2nccnc2[C-]([O-])N1	mol9679	O=C1Nc2nccnc2C(O)N1