pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.94	IUPAC digitized pKa	0	-1	Nc1nc2ncc(C(=O)[O-])nc2c(N)[nH+]1,Nc1nc(N)c2nc(C(=O)[O-])cnc2[nH+]1,Nc1nc([NH3+])nc2ncc(C(=O)[O-])nc12,Nc1nc([NH3+])c2nc(C(=O)[O-])cnc2n1	Nc1nc(N)c2nc(C(=O)[O-])cnc2n1	mol8124	Nc1nc(N)c2nc(C(=O)O)cnc2n1
1.4	IUPAC digitized pKa	0	-1	Nc1nc2ncc(C(=O)[O-])nc2c(N)[nH+]1,Nc1nc(N)c2nc(C(=O)[O-])cnc2[nH+]1,Nc1nc([NH3+])nc2ncc(C(=O)[O-])nc12,Nc1nc([NH3+])c2nc(C(=O)[O-])cnc2n1	Nc1nc(N)c2nc(C(=O)[O-])cnc2n1	mol8124	Nc1nc(N)c2nc(C(=O)O)cnc2n1
5.17	IUPAC digitized pKa	1	0	Nc1nc2ncc(C(=O)O)nc2c(N)[nH+]1,Nc1nc(N)c2nc(C(=O)O)c[nH+]c2n1,Nc1nc([NH3+])nc2ncc(C(=O)O)nc12,Nc1nc(N)c2[nH+]c(C(=O)O)cnc2n1,Nc1nc([NH3+])c2nc(C(=O)O)cnc2n1,Nc1nc(N)c2nc(C(=O)O)cnc2[nH+]1	Nc1nc2ncc(C(=O)[O-])nc2c(N)[nH+]1,Nc1nc(N)c2nc(C(=O)[O-])cnc2[nH+]1,Nc1nc([NH3+])nc2ncc(C(=O)[O-])nc12,Nc1nc([NH3+])c2nc(C(=O)[O-])cnc2n1	mol8124	Nc1nc(N)c2nc(C(=O)O)cnc2n1
5.0	IUPAC digitized pKa	1	0	Nc1nc2ncc(C(=O)O)nc2c(N)[nH+]1,Nc1nc(N)c2nc(C(=O)O)c[nH+]c2n1,Nc1nc([NH3+])nc2ncc(C(=O)O)nc12,Nc1nc(N)c2[nH+]c(C(=O)O)cnc2n1,Nc1nc([NH3+])c2nc(C(=O)O)cnc2n1,Nc1nc(N)c2nc(C(=O)O)cnc2[nH+]1	Nc1nc2ncc(C(=O)[O-])nc2c(N)[nH+]1,Nc1nc(N)c2nc(C(=O)[O-])cnc2[nH+]1,Nc1nc([NH3+])nc2ncc(C(=O)[O-])nc12,Nc1nc([NH3+])c2nc(C(=O)[O-])cnc2n1	mol8124	Nc1nc(N)c2nc(C(=O)O)cnc2n1