pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.59000015258789	QSARToolbox	-2	-3	C[C@H](C(=O)O)N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1[NH+](CC(=O)[O-])[C@H](C)C(=O)O,C[C@H](C(=O)[O-])N(CC(=O)O)c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)O)[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)O)[C@H](C)C(=O)O,C[C@H](C(=O)O)N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)[O-])[C@H](C)C(=O)O,C[C@H](C(=O)[O-])N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1[NH+](CC(=O)O)[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)O)c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)[O-])[C@H](C)C(=O)O,C[C@H](C(=O)[O-])N(CC(=O)O)c1ccc(F)cc1OCCOc1cc(F)ccc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-]	C[C@H](C(=O)[O-])N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-]	mol34788	CC(C(=O)O)N(CC(=O)O)c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)O)C(C)C(=O)O