pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.5	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol21596	CC(C)NC[C@H](O)COc1cccc2ccccc12
9.53	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol21596	CC(C)NC[C@H](O)COc1cccc2ccccc12
9.52000045776367	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol21596	CC(C)NC[C@H](O)COc1cccc2ccccc12