pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.28	Baltruschat ChEMBL	1	0	COc1cccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)c1,COc1cccc(Oc2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)c1,COc1cccc(Oc2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1	COc1cccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1	mol16857	COc1cccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1