pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.47	Baltruschat ChEMBL	2	1	CC(C)c1[nH+]c(COC(N)=O)n(Cc2cc[nH+]cc2)c1Sc1cc(Cl)cc(Cl)c1	CC(C)c1nc(COC(N)=O)n(Cc2cc[nH+]cc2)c1Sc1cc(Cl)cc(Cl)c1,CC(C)c1[nH+]c(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1	mol16165	CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1