pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.0	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3[nH]c(C)c(C(C)=O)[nH+]3)cc2)cc1OC	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(C(C)=O)c(C)[nH]3)cc2)cc1OC,COc1ccc(CCNC[C@H](O)COc2ccc(-c3[nH]c(C)c(C(C)=O)[nH+]3)cc2)cc1OC	mol19880	COc1ccc(CCNCC(O)COc2ccc(-c3nc(C(C)=O)c(C)[nH]3)cc2)cc1OC