pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.54	Baltruschat ChEMBL	3	2	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(C[NH+]4CCOCC4)[nH+]3)cc2)cc1OC	COc1ccc(CCNC[C@@H](O)COc2ccc(-c3[nH]cc(C[NH+]4CCOCC4)[nH+]3)cc2)cc1OC,COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(CN4CCOCC4)[nH+]3)cc2)cc1OC,COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(C[NH+]4CCOCC4)c[nH]3)cc2)cc1OC	mol19889	COc1ccc(CCNCC(O)COc2ccc(-c3nc(CN4CCOCC4)c[nH]3)cc2)cc1OC