pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.24	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@H](C(=O)O)[Se]1	mol9757	O=C(O)[C@@H]1CC[C@H](C(=O)O)[Se]1
4.47	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])[Se]1	mol9757	O=C(O)[C@@H]1CC[C@H](C(=O)O)[Se]1
3.55	Datawarrior	-1	-2	O=C([O-])[C@@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])[Se]1	mol9757	O=C(O)[C@@H]1CC[C@H](C(=O)O)[Se]1
4.55	Datawarrior	-1	-2	O=C([O-])[C@@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])[Se]1	mol9757	O=C(O)[C@@H]1CC[C@H](C(=O)O)[Se]1
4.55999994277954	QSARToolbox	-1	-2	O=C([O-])[C@@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])[Se]1	mol9757	O=C(O)[C@@H]1CC[C@H](C(=O)O)[Se]1
3.54999995231628	QSARToolbox	-1	-2	O=C([O-])[C@@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])[Se]1	mol9757	O=C(O)[C@@H]1CC[C@H](C(=O)O)[Se]1