pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.7	IUPAC digitized pKa	1	0	N#CNc1nc(N)[nH+]c(N)n1,N#CNc1nc(N)nc(N)[nH+]1,N#CNc1nc(N)nc([NH3+])n1	N#CNc1nc(N)nc(N)n1	mol7620	N#CNc1nc(N)nc(N)n1
1.1	AttenGpKa training set	1	0	N#CNc1nc(N)[nH+]c(N)n1,N#CNc1nc(N)nc(N)[nH+]1,N#CNc1nc(N)nc([NH3+])n1	N#CNc1nc(N)nc(N)n1	mol7620	N#CNc1nc(N)nc(N)n1
1.1	IUPAC digitized pKa	2	1	N#CNc1[nH+]c(N)nc(N)[nH+]1,N#CNc1nc([NH3+])nc(N)[nH+]1,N#CNc1nc(N)nc([NH3+])[nH+]1,N#CNc1nc(N)[nH+]c([NH3+])n1,N#CNc1nc([NH3+])nc([NH3+])n1	N#CNc1nc(N)[nH+]c(N)n1,N#CNc1nc(N)nc(N)[nH+]1,N#CNc1nc(N)nc([NH3+])n1	mol7620	N#CNc1nc(N)nc(N)n1