pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.97	IUPAC digitized pKa	0	-1	O=C(Nc1ccccc1)c1c[nH]cn1	O=C(Nc1ccccc1)c1c[n-]cn1	mol6700	O=C(Nc1ccccc1)c1c[nH]cn1
11.82	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)c1c[nH]cn1	O=C(Nc1ccccc1)c1c[n-]cn1	mol6700	O=C(Nc1ccccc1)c1c[nH]cn1
3.75	IUPAC digitized pKa	1	0	O=C(Nc1ccccc1)c1c[nH]c[nH+]1	O=C(Nc1ccccc1)c1c[nH]cn1	mol6700	O=C(Nc1ccccc1)c1c[nH]cn1
3.69	AttenGpKa training set	1	0	O=C(Nc1ccccc1)c1c[nH]c[nH+]1	O=C(Nc1ccccc1)c1c[nH]cn1	mol6700	O=C(Nc1ccccc1)c1c[nH]cn1