pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.45	Datawarrior	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccccc1	CC(C)NC[C@@H](O)COc1ccccc1	mol14326	CC(C)NCC(O)COc1ccccc1
9.4499998	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccccc1	CC(C)NC[C@@H](O)COc1ccccc1	mol14326	CC(C)NCC(O)COc1ccccc1
9.44999980926514	QSARToolbox	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccccc1	CC(C)NC[C@@H](O)COc1ccccc1	mol14326	CC(C)NCC(O)COc1ccccc1