pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.7	Baltruschat ChEMBL	2	1	COc1cc(/C=C2\CCCN3C2=[NH+]OC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1c[nH+]c(C)c1	COc1cc(/C=C2\CCCN3C2=[NH+]OC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1,COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1c[nH+]c(C)c1	mol16392	COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1