pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.84	IUPAC digitized pKa	1	0	Cn1ccnc2c(N)nc(=N)[nH+]c1-2,Cn1ccnc2c([NH3+])nc(=N)nc1-2,Cn1cc[nH+]c2c(N)nc(=N)nc1-2,Cn1ccnc2c(N)nc(=[NH2+])nc1-2,Cn1ccnc2c(N)[nH+]c(=N)nc1-2	Cn1ccnc2c(N)nc(=N)nc1-2	mol4712	Cn1ccnc2c(N)nc(=N)nc1-2
8.88	AttenGpKa training set	1	0	Cn1ccnc2c(N)nc(=N)[nH+]c1-2,Cn1ccnc2c([NH3+])nc(=N)nc1-2,Cn1cc[nH+]c2c(N)nc(=N)nc1-2,Cn1ccnc2c(N)nc(=[NH2+])nc1-2,Cn1ccnc2c(N)[nH+]c(=N)nc1-2	Cn1ccnc2c(N)nc(=N)nc1-2	mol4712	Cn1ccnc2c(N)nc(=N)nc1-2