pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.09	OCHEM	1	0	CCC[C@@H]1CO[C@](Cn2c[nH+]cn2)(c2ccc(Cl)cc2Cl)O1,CCC[C@@H]1CO[C@](Cn2cnc[nH+]2)(c2ccc(Cl)cc2Cl)O1	CCC[C@@H]1CO[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1	mol31667	CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1