pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.48	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3[nH]cc(Cl)[nH+]3)cc2)cc1OC	COc1ccc(CCNC[C@H](O)COc2ccc(-c3[nH]cc(Cl)[nH+]3)cc2)cc1OC,COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(Cl)c[nH]3)cc2)cc1OC	mol19887	COc1ccc(CCNCC(O)COc2ccc(-c3nc(Cl)c[nH]3)cc2)cc1OC