pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.12	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O	C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)[O-]	mol21779	CC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O
3.22000002861023	QSARToolbox	0	-1	C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O	C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)[O-]	mol21779	CC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O
3.11	AttenGpKa training set	0	-1	C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O	C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)[O-]	mol21779	CC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O