pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.49	AttenGpKa training set	0	-1	CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1	mol29871	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1
4.42	AttenGpKa training set	1	0	CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)O)cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)O)cc1	CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1	mol29871	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1