pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.96	IUPAC digitized pKa	1	0	CC1=Nc2c(C)nc(O)nc2[NH2+]C1,CC1=[NH+]c2c(C)nc(O)nc2NC1,CC1=Nc2c(C)nc(O)[nH+]c2NC1,CC1=Nc2c(nc(O)[nH+]c2C)NC1	CC1=Nc2c(C)nc(O)nc2NC1	mol4767	CC1=Nc2c(C)nc(O)nc2NC1
3.99	AttenGpKa training set	1	0	CC1=Nc2c(C)nc(O)nc2[NH2+]C1,CC1=[NH+]c2c(C)nc(O)nc2NC1,CC1=Nc2c(C)nc(O)[nH+]c2NC1,CC1=Nc2c(nc(O)[nH+]c2C)NC1	CC1=Nc2c(C)nc(O)nc2NC1	mol4767	CC1=Nc2c(C)nc(O)nc2NC1
12.5	IUPAC digitized pKa	-1	-2	CC1=Nc2c(C)nc([O-])nc2NC1	CC1=Nc2c(C)nc([O-])nc2[N-]C1	mol4767	CC1=Nc2c(C)nc(O)nc2NC1