pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.15	IUPAC digitized pKa	1	0	NC=Nc1[nH+]ccnc1C=O,NC=[NH+]c1nccnc1C=O,NC=Nc1ncc[nH+]c1C=O	NC=Nc1nccnc1C=O	mol3977	NC=Nc1nccnc1C=O
5.3	IUPAC digitized pKa	1	0	NC=Nc1[nH+]ccnc1C=O,NC=[NH+]c1nccnc1C=O,NC=Nc1ncc[nH+]c1C=O	NC=Nc1nccnc1C=O	mol3977	NC=Nc1nccnc1C=O
5.17	AttenGpKa training set	1	0	NC=Nc1[nH+]ccnc1C=O,NC=[NH+]c1nccnc1C=O,NC=Nc1ncc[nH+]c1C=O	NC=Nc1nccnc1C=O	mol3977	NC=Nc1nccnc1C=O