pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.73	IUPAC digitized pKa	0	-1	Cc1nc2nc(O)nc(N)c2nc1C	Cc1nc2nc([O-])nc(N)c2nc1C	mol4732	Cc1nc2nc(O)nc(N)c2nc1C
10.53	IUPAC digitized pKa	0	-1	Cc1nc2nc(O)nc(N)c2nc1C	Cc1nc2nc([O-])nc(N)c2nc1C	mol4732	Cc1nc2nc(O)nc(N)c2nc1C
10.69	AttenGpKa training set	0	-1	Cc1nc2nc(O)nc(N)c2nc1C	Cc1nc2nc([O-])nc(N)c2nc1C	mol4732	Cc1nc2nc(O)nc(N)c2nc1C
3.45	IUPAC digitized pKa	1	0	Cc1nc2nc(O)nc(N)c2[nH+]c1C,Cc1nc2nc(O)[nH+]c(N)c2nc1C,Cc1nc2nc(O)nc([NH3+])c2nc1C,Cc1nc2[nH+]c(O)nc(N)c2nc1C,Cc1nc2c(N)nc(O)nc2[nH+]c1C	Cc1nc2nc(O)nc(N)c2nc1C	mol4732	Cc1nc2nc(O)nc(N)c2nc1C
3.41	IUPAC digitized pKa	1	0	Cc1nc2nc(O)nc(N)c2[nH+]c1C,Cc1nc2nc(O)[nH+]c(N)c2nc1C,Cc1nc2nc(O)nc([NH3+])c2nc1C,Cc1nc2[nH+]c(O)nc(N)c2nc1C,Cc1nc2c(N)nc(O)nc2[nH+]c1C	Cc1nc2nc(O)nc(N)c2nc1C	mol4732	Cc1nc2nc(O)nc(N)c2nc1C
3.49	AttenGpKa training set	1	0	Cc1nc2nc(O)nc(N)c2[nH+]c1C,Cc1nc2nc(O)[nH+]c(N)c2nc1C,Cc1nc2nc(O)nc([NH3+])c2nc1C,Cc1nc2[nH+]c(O)nc(N)c2nc1C,Cc1nc2c(N)nc(O)nc2[nH+]c1C	Cc1nc2nc(O)nc(N)c2nc1C	mol4732	Cc1nc2nc(O)nc(N)c2nc1C