pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.75	IUPAC digitized pKa	1	0	O[C@@H]1NC=[NH+]c2nccnc21,O[C@@H]1NC=Nc2ncc[nH+]c21,O[C@@H]1NC=Nc2[nH+]ccnc21	O[C@@H]1NC=Nc2nccnc21	mol4761	OC1NC=Nc2nccnc21
4.79	AttenGpKa training set	1	0	O[C@@H]1NC=[NH+]c2nccnc21,O[C@@H]1NC=Nc2ncc[nH+]c21,O[C@@H]1NC=Nc2[nH+]ccnc21	O[C@@H]1NC=Nc2nccnc21	mol4761	OC1NC=Nc2nccnc21
11.25	IUPAC digitized pKa	-1	-2	O[C-]1NC=Nc2nccnc21,O[C@@H]1[N-]C=Nc2nccnc21	[O-][C@@H]1[N-]C=Nc2nccnc21,O[C-]1[N-]C=Nc2nccnc21,[O-][C-]1NC=Nc2nccnc21	mol4761	OC1NC=Nc2nccnc21
11.705	AttenGpKa training set	-1	-2	O[C-]1NC=Nc2nccnc21,O[C@@H]1[N-]C=Nc2nccnc21	[O-][C@@H]1[N-]C=Nc2nccnc21,O[C-]1[N-]C=Nc2nccnc21,[O-][C-]1NC=Nc2nccnc21	mol4761	OC1NC=Nc2nccnc21