pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.62	IUPAC digitized pKa	1	0	Cc1nc2c(N)nc(=O)n(C)c2[nH+]c1C,Cc1nc2c([NH3+])nc(=O)n(C)c2nc1C,Cc1nc2c([nH+]c1C)c(N)nc(=O)n2C,Cc1nc2c(N)[nH+]c(=O)n(C)c2nc1C	Cc1nc2c(N)nc(=O)n(C)c2nc1C	mol4722	Cc1nc2c(N)nc(=O)n(C)c2nc1C
3.38	IUPAC digitized pKa	1	0	Cc1nc2c(N)nc(=O)n(C)c2[nH+]c1C,Cc1nc2c([NH3+])nc(=O)n(C)c2nc1C,Cc1nc2c([nH+]c1C)c(N)nc(=O)n2C,Cc1nc2c(N)[nH+]c(=O)n(C)c2nc1C	Cc1nc2c(N)nc(=O)n(C)c2nc1C	mol4722	Cc1nc2c(N)nc(=O)n(C)c2nc1C
3.66	AttenGpKa training set	1	0	Cc1nc2c(N)nc(=O)n(C)c2[nH+]c1C,Cc1nc2c([NH3+])nc(=O)n(C)c2nc1C,Cc1nc2c([nH+]c1C)c(N)nc(=O)n2C,Cc1nc2c(N)[nH+]c(=O)n(C)c2nc1C	Cc1nc2c(N)nc(=O)n(C)c2nc1C	mol4722	Cc1nc2c(N)nc(=O)n(C)c2nc1C