ISISHOST03240423202D 1   1.00000     0.00000  7511

 11 12  0     0  0            999 V2000
   -0.3655    0.3345    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1069   -0.4586    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3103    0.8241    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8448   -0.3517    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8724    1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7241   -0.4586    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9862    0.3345    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6448   -0.1069    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6586    0.7276    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3138   -0.9241    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1552   -0.9207    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  6     0  0
  1  5  1  1     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  5  9  1  0     0  0
  6 10  1  6     0  0
 10 11  1  0     0  0
  6  7  1  0     0  0
  8  9  1  0     0  0
M  END
> <ID>
CHEBI:3570

> <NAME>
Chalcogran

> <STAR>
2

> <SYNONYM>
Chalcogran

> <FORMULA>
C9H16O2

> <MASS>
156.222

> <MONOISOTOPIC_MASS>
156.11503

> <CHARGE>
0

> <SMILES>
CC[C@H]1CC[C@@]2(CCCO2)O1

> <INCHI>
InChI=1S/C9H16O2/c1-2-8-4-6-9(11-8)5-3-7-10-9/h8H,2-7H2,1H3/t8-,9+/m0/s1

> <INCHIKEY>
DCWKALWZHORJAO-DTWKUNHWSA-N

> <CAS_REGISTRY_NUMBER>
38401-84-2

> <KEGG_COMPOUND_ACCESSION>
C08471

> <KNAPSACK_ACCESSION>
C00001303

$$$$