pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.78	IUPAC digitized pKa	1	0	Cc1nc2nc[nH+]c(N)c2nc1C,Cc1nc2ncnc(N)c2[nH+]c1C,Cc1nc2ncnc([NH3+])c2nc1C,Cc1nc2[nH+]cnc(N)c2nc1C,Cc1nc2c(N)ncnc2[nH+]c1C	Cc1nc2ncnc(N)c2nc1C	mol4727	Cc1nc2ncnc(N)c2nc1C
3.8	AttenGpKa training set	1	0	Cc1nc2nc[nH+]c(N)c2nc1C,Cc1nc2ncnc(N)c2[nH+]c1C,Cc1nc2ncnc([NH3+])c2nc1C,Cc1nc2[nH+]cnc(N)c2nc1C,Cc1nc2c(N)ncnc2[nH+]c1C	Cc1nc2ncnc(N)c2nc1C	mol4727	Cc1nc2ncnc(N)c2nc1C