pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.13	OCHEM	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](CC(F)(F)F)CC1	CCOC(=O)C1(c2ccccc2)CCN(CC(F)(F)F)CC1	mol18342	CCOC(=O)C1(c2ccccc2)CCN(CC(F)(F)F)CC1
3.13000011444092	QSARToolbox	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](CC(F)(F)F)CC1	CCOC(=O)C1(c2ccccc2)CCN(CC(F)(F)F)CC1	mol18342	CCOC(=O)C1(c2ccccc2)CCN(CC(F)(F)F)CC1