pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.06	Datawarrior	1	0	O[C@@]1(c2ccco2)C[NH+]2CCC1CC2	O[C@@]1(c2ccco2)CN2CCC1CC2	mol15116	OC1(c2ccco2)CN2CCC1CC2
9.0600004	OCHEM	1	0	O[C@@]1(c2ccco2)C[NH+]2CCC1CC2	O[C@@]1(c2ccco2)CN2CCC1CC2	mol15116	OC1(c2ccco2)CN2CCC1CC2
9.0600004196167	QSARToolbox	1	0	O[C@@]1(c2ccco2)C[NH+]2CCC1CC2	O[C@@]1(c2ccco2)CN2CCC1CC2	mol15116	OC1(c2ccco2)CN2CCC1CC2