pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.53	IUPAC digitized pKa	1	0	CC(C)Oc1nc(N)nc2c1[nH+]c(C(=O)O)c(=O)n2C,CC(C)Oc1nc(N)[nH+]c2c1nc(C(=O)O)c(=O)n2C,CC(C)Oc1nc([NH3+])nc2c1nc(C(=O)O)c(=O)n2C,CC(C)Oc1[nH+]c(N)nc2c1nc(C(=O)O)c(=O)n2C	CC(C)Oc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C	mol8038	CC(C)Oc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C
-0.76	IUPAC digitized pKa	2	1	CC(C)Oc1[nH+]c(N)[nH+]c2c1nc(C(=O)O)c(=O)n2C,CC(C)Oc1nc(N)[nH+]c2c1[nH+]c(C(=O)O)c(=O)n2C,CC(C)Oc1[nH+]c(N)nc2c1[nH+]c(C(=O)O)c(=O)n2C,CC(C)Oc1[nH+]c(N)[nH+]c2c1[nH+]c(C(=O)[O-])c(=O)n2C,CC(C)Oc1nc([NH3+])nc2c1[nH+]c(C(=O)O)c(=O)n2C,CC(C)Oc1nc([NH3+])[nH+]c2c1nc(C(=O)O)c(=O)n2C	CC(C)Oc1nc(N)nc2c1[nH+]c(C(=O)O)c(=O)n2C,CC(C)Oc1nc(N)[nH+]c2c1nc(C(=O)O)c(=O)n2C,CC(C)Oc1nc([NH3+])nc2c1nc(C(=O)O)c(=O)n2C,CC(C)Oc1[nH+]c(N)nc2c1nc(C(=O)O)c(=O)n2C	mol8038	CC(C)Oc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C