pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.8	OCHEM	0	-1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)[NH2+]1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])[NH2+]1	mol6333	O=C(O)C1CCCC(C(=O)O)N1
2.54	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)[NH2+]1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)[NH2+]1	mol6333	O=C(O)C1CCCC(C(=O)O)N1
2.87	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)[NH2+]1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)[NH2+]1	mol6333	O=C(O)C1CCCC(C(=O)O)N1
10.12	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])[NH2+]1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])N1	mol6333	O=C(O)C1CCCC(C(=O)O)N1
9.92	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])[NH2+]1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])N1	mol6333	O=C(O)C1CCCC(C(=O)O)N1
9.9200001	OCHEM	-1	-2	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])[NH2+]1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])N1	mol6333	O=C(O)C1CCCC(C(=O)O)N1