pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.53	Organic Oxygen Acids and Nitrogen Bases	1	0	C=CCO[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl	C=CCO[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl	mol21849	C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl