pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.89	AttenGpKa training set	1	0	O[C@H](c1c[nH]cn1)c1c[nH+]c[nH]1,O[C@@H](c1cnc[nH]1)c1c[nH]c[nH+]1	O[C@H](c1c[nH]cn1)c1cnc[nH]1	mol25405	OC(c1c[nH]cn1)c1cnc[nH]1
4.99	AttenGpKa training set	2	1	OC(c1c[nH+]c[nH]1)c1c[nH]c[nH+]1	O[C@H](c1c[nH]cn1)c1c[nH+]c[nH]1,O[C@@H](c1cnc[nH]1)c1c[nH]c[nH+]1	mol25405	OC(c1c[nH]cn1)c1cnc[nH]1