pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.45	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@@H](O)COc1c2ccccc2cc2ccccc12	CC(C)NC[C@@H](O)COc1c2ccccc2cc2ccccc12	mol24420	CC(C)NCC(O)COc1c2ccccc2cc2ccccc12