pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.0	Baltruschat ChEMBL	2	1	COc1cc2c(cc1OC)-c1c(-c3ccc[nH+]c3)[nH+]c(C)n1CC2	COc1cc2c(cc1OC)-c1c(-c3cccnc3)[nH+]c(C)n1CC2,COc1cc2c(cc1OC)-c1c(-c3ccc[nH+]c3)nc(C)n1CC2	mol21153	COc1cc2c(cc1OC)-c1c(-c3cccnc3)nc(C)n1CC2