pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.31	IUPAC digitized pKa	1	0	Cc1nc(N)nc(C)c1-c1ccc([NH+](C)C)cc1,Cc1nc([NH3+])nc(C)c1-c1ccc(N(C)C)cc1,Cc1nc(N)[nH+]c(C)c1-c1ccc(N(C)C)cc1	Cc1nc(N)nc(C)c1-c1ccc(N(C)C)cc1	mol7049	Cc1nc(N)nc(C)c1-c1ccc(N(C)C)cc1
3.86	IUPAC digitized pKa	2	1	Cc1nc([NH3+])nc(C)c1-c1ccc([NH+](C)C)cc1,Cc1nc(N)[nH+]c(C)c1-c1ccc([NH+](C)C)cc1	Cc1nc(N)nc(C)c1-c1ccc([NH+](C)C)cc1,Cc1nc([NH3+])nc(C)c1-c1ccc(N(C)C)cc1,Cc1nc(N)[nH+]c(C)c1-c1ccc(N(C)C)cc1	mol7049	Cc1nc(N)nc(C)c1-c1ccc(N(C)C)cc1