pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.66	IUPAC digitized pKa	1	0	Cc1cnc2nc(N)nc(C)c2[nH+]1,Cc1cnc2[nH+]c(N)nc(C)c2n1,Cc1cnc2nc([NH3+])nc(C)c2n1,Cc1c[nH+]c2nc(N)nc(C)c2n1,Cc1cnc2nc(N)[nH+]c(C)c2n1	Cc1cnc2nc(N)nc(C)c2n1	mol4724	Cc1cnc2nc(N)nc(C)c2n1
2.7	AttenGpKa training set	1	0	Cc1cnc2nc(N)nc(C)c2[nH+]1,Cc1cnc2[nH+]c(N)nc(C)c2n1,Cc1cnc2nc([NH3+])nc(C)c2n1,Cc1c[nH+]c2nc(N)nc(C)c2n1,Cc1cnc2nc(N)[nH+]c(C)c2n1	Cc1cnc2nc(N)nc(C)c2n1	mol4724	Cc1cnc2nc(N)nc(C)c2n1