pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.95	AttenGpKa training set	0	-1	OC(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[nH]1	[O-]C(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[nH]1,OC(c1c[n-]cn1)(c1c[nH]cn1)c1cnc[nH]1,OC(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[n-]1	mol25544	OC(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[nH]1
5.23	AttenGpKa training set	2	1	OC(c1cnc[nH]1)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,OC(c1c[nH]cn1)(c1c[nH+]c[nH]1)c1c[nH]c[nH+]1	OC(c1c[nH]cn1)(c1c[nH]cn1)c1c[nH+]c[nH]1,OC(c1c[nH]cn1)(c1cnc[nH]1)c1c[nH]c[nH+]1	mol25544	OC(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[nH]1
3.37	AttenGpKa training set	3	2	OC(c1c[nH+]c[nH]1)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,[OH2+]C(c1cnc[nH]1)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1	OC(c1cnc[nH]1)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,OC(c1c[nH]cn1)(c1c[nH+]c[nH]1)c1c[nH]c[nH+]1	mol25544	OC(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[nH]1