pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.19	Datawarrior	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)C1CCCCC1	O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)C1CCCCC1	mol14623	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)C1CCCCC1
4.1900001	OCHEM	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)C1CCCCC1	O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)C1CCCCC1	mol14623	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)C1CCCCC1
4.19000005722046	QSARToolbox	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)C1CCCCC1	O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)C1CCCCC1	mol14623	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)C1CCCCC1