pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.87	Baltruschat ChEMBL	1	0	COc1ccc(CC[NH2+]CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCNCCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol17897	COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC