pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.95	IUPAC digitized pKa	0	-1	Cc1nc2c(O)nc(N)nc2n1C	Cc1nc2c([O-])nc(N)nc2n1C	mol8251	Cc1nc2c(O)nc(N)nc2n1C
4.11	IUPAC digitized pKa	1	0	Cc1nc2c(O)nc(N)[nH+]c2n1C,Cc1nc2c(O)nc([NH3+])nc2n1C,Cc1[nH+]c2c(O)nc(N)nc2n1C,Cc1nc2c(O)[nH+]c(N)nc2n1C	Cc1nc2c(O)nc(N)nc2n1C	mol8251	Cc1nc2c(O)nc(N)nc2n1C
-1.82	IUPAC digitized pKa	2	1	Cc1[nH+]c2c([O-])nc([NH3+])[nH+]c2n1C,Cc1[nH+]c2c(O)nc(N)[nH+]c2n1C,Cc1[nH+]c2c(O)nc([NH3+])nc2n1C,Cc1nc2c(O)nc([NH3+])[nH+]c2n1C,Cc1[nH+]c2c(O)[nH+]c(N)nc2n1C	Cc1nc2c(O)nc(N)[nH+]c2n1C,Cc1nc2c(O)nc([NH3+])nc2n1C,Cc1[nH+]c2c(O)nc(N)nc2n1C,Cc1nc2c(O)[nH+]c(N)nc2n1C	mol8251	Cc1nc2c(O)nc(N)nc2n1C