Marvin  01090917042D          

 11 13  0  0  0  0            999 V2000
    3.4350    2.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7206    1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7206    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885    1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640    2.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429    0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  1  0  0  0  0
  4  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 10  3  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <ID>
CHEBI:40611

> <NAME>
adamantanone

> <STAR>
3

> <SECONDARY_ID>
CHEBI:40604; CHEBI:22234

> <SYNONYM>
tricyclo[3.3.1.1(3,7)]decan-2-one; ADAMANTANONE; 2-oxoadamantane; 2-adamantone; 2-adamantanone

> <IUPAC_NAME>
adamantan-2-one

> <FORMULA>
C10H14O

> <MASS>
150.21756

> <MONOISOTOPIC_MASS>
150.10447

> <CHARGE>
0

> <SMILES>
O=C1C2CC3CC(C2)CC1C3

> <INCHI>
InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2

> <INCHIKEY>
IYKFYARMMIESOX-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1210235

> <CAS_REGISTRY_NUMBER>
700-58-3

> <GMELIN_REGISTRY_NUMBER>
122962

> <CHEMIDPLUS>
700-58-3

> <DRUGBANK_ACCESSION>
DB02125

> <NIST_CHEMISTRY_WEBBOOK>
700-58-3

> <PDBECHEM_ACCESSION>
ADO

$$$$