pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.3	Baltruschat ChEMBL	1	0	C[NH+]1CCO[C@H](c2ccccc2)c2ccccc2C1	CN1CCO[C@H](c2ccccc2)c2ccccc2C1	mol16288	CN1CCOC(c2ccccc2)c2ccccc2C1
8.34	AttenGpKa training set	1	0	C[NH+]1CCO[C@H](c2ccccc2)c2ccccc2C1	CN1CCO[C@H](c2ccccc2)c2ccccc2C1	mol16288	CN1CCOC(c2ccccc2)c2ccccc2C1