pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.93	AttenGpKa training set	2	1	Nc1nc([NH3+])ncc1/N=[NH+]/c1ccc(Cl)cc1,Nc1ncc(/[NH+]=[NH+]/c2ccc(Cl)cc2)c(N)n1,Nc1[nH+]c([NH3+])ncc1/N=N/c1ccc(Cl)cc1,Nc1nc(N)c(/N=[NH+]/c2ccc(Cl)cc2)c[nH+]1,Nc1ncc(/N=[NH+]/c2ccc(Cl)cc2)c(N)[nH+]1	Nc1nc([NH3+])ncc1/N=N/c1ccc(Cl)cc1,Nc1ncc(/N=N/c2ccc(Cl)cc2)c([NH3+])n1,Nc1ncc(/N=[NH+]/c2ccc(Cl)cc2)c(N)n1,Nc1nc(N)c(/N=N/c2ccc(Cl)cc2)c[nH+]1,Nc1ncc(/N=N/c2ccc(Cl)cc2)c(N)[nH+]1	mol25833	Nc1ncc(/N=N/c2ccc(Cl)cc2)c(N)n1