10401
  -OEChem-05050814432D

 18 18  0     0  0  0  0  0  0999 V2000
    3.6828   -1.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414    1.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    1.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    1.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    1.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    0.1393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    0.8930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    0.8930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    0.1393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217   -1.1711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -0.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
10401

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
88.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABIAAAAAAAAAAGgAAAAAACACggAIACAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
oxepan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-oxepanone

> <PUBCHEM_IUPAC_NAME>
oxepan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
oxepan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
oxepan-2-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2

> <PUBCHEM_CACTVS_XLOGP>
0.9

> <PUBCHEM_EXACT_MASS>
114.06808

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10O2

> <PUBCHEM_MOLECULAR_WEIGHT>
114.1424

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(=O)OCC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(=O)OCC1

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
114.06808

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
4993

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C01880

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 502-44-3
ChEBI: 17915
3DMET: B00366
Is a reactant or product of enzyme EC 1.14.13.22
Is a reactant or product of enzyme EC 3.1.1.17

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Oxa-2-oxocycloheptane
2-Oxepanone
502-44-3
6-Hexanolide
C01880
epsilon-Caprolactone
hexano-6-lactone

> <PUBCHEM_GENERIC_REGISTRY_NAME>
502-44-3

> <PUBCHEM_XREF_EXT_ID>
C01880

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C01880

> <PUBCHEM_CID_ASSOCIATIONS>
10401  1

$$$$