pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.7	IUPAC digitized pKa	1	0	Cc1nnc([NH3+])nc1C,Cc1nnc(N)[nH+]c1C,Cc1nc(N)n[nH+]c1C,Cc1n[nH+]c(N)nc1C	Cc1nnc(N)nc1C	mol7601	Cc1nnc(N)nc1C
3.71	Datawarrior	1	0	Cc1nnc([NH3+])nc1C,Cc1nnc(N)[nH+]c1C,Cc1nc(N)n[nH+]c1C,Cc1n[nH+]c(N)nc1C	Cc1nnc(N)nc1C	mol7601	Cc1nnc(N)nc1C
3.94	AttenGpKa training set	1	0	Cc1nnc([NH3+])nc1C,Cc1nnc(N)[nH+]c1C,Cc1nc(N)n[nH+]c1C,Cc1n[nH+]c(N)nc1C	Cc1nnc(N)nc1C	mol7601	Cc1nnc(N)nc1C