439685
  -OEChem-04150811092D

 16 16  0     1  0  0  0  0  0999 V2000
    2.0000   -0.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.1681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2601    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    0.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
439685

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
154

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAACcFwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-5-oxopyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-5-oxo-2-pyrrolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-5-oxopyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-5-oxopyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pyroglutamic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1/f/h6,8H

> <PUBCHEM_CACTVS_XLOGP>
-3

> <PUBCHEM_EXACT_MASS>
129.042593

> <PUBCHEM_MOLECULAR_FORMULA>
C5H7NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
129.11398

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)NC1C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)N[C@H]1C(=O)O

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
129.042593

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_SUBSTANCE_ID>
5301

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C02237

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 4042-36-8
ChEBI: 16924
Is a reactant or product of enzyme EC 4.2.1.48

> <PUBCHEM_SUBSTANCE_SYNONYM>
4042-36-8
5-Oxo-D-proline
C02237
D-5-Pyrrolidone-2-carboxylic acid
D-Pyroglutamic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
4042-36-8

> <PUBCHEM_XREF_EXT_ID>
C02237

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C02237

> <PUBCHEM_CID_ASSOCIATIONS>
439685  1

> <PUBCHEM_BONDANNOTATIONS>
5  9  6

$$$$