pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.38	IUPAC digitized pKa	1	0	CC1=Nc2cnc(O)[nH+]c2NC1,CC1=Nc2c[nH+]c(O)nc2NC1,CC1=[NH+]c2cnc(O)nc2NC1,CC1=Nc2cnc(O)nc2[NH2+]C1	CC1=Nc2cnc(O)nc2NC1	mol4772	CC1=Nc2cnc(O)nc2NC1
3.42	AttenGpKa training set	1	0	CC1=Nc2cnc(O)[nH+]c2NC1,CC1=Nc2c[nH+]c(O)nc2NC1,CC1=[NH+]c2cnc(O)nc2NC1,CC1=Nc2cnc(O)nc2[NH2+]C1	CC1=Nc2cnc(O)nc2NC1	mol4772	CC1=Nc2cnc(O)nc2NC1
11.89	IUPAC digitized pKa	-1	-2	CC1=Nc2cnc([O-])nc2NC1	CC1=Nc2cnc([O-])nc2[N-]C1	mol4772	CC1=Nc2cnc(O)nc2NC1
11.85	AttenGpKa training set	-1	-2	CC1=Nc2cnc([O-])nc2NC1	CC1=Nc2cnc([O-])nc2[N-]C1	mol4772	CC1=Nc2cnc(O)nc2NC1