pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.65	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(CCc3[nH]cc(Br)[nH+]3)cc2)cc1OC	COc1ccc(CCNC[C@H](O)COc2ccc(CCc3[nH]cc(Br)[nH+]3)cc2)cc1OC,COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(CCc3nc(Br)c[nH]3)cc2)cc1OC	mol19894	COc1ccc(CCNCC(O)COc2ccc(CCc3nc(Br)c[nH]3)cc2)cc1OC