Ketcher 09142010102D 1   1.00000     0.00000     0

 11 13  0     1  0            999 V2000
   10.8101  -13.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8101  -14.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6769  -14.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5438  -14.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5438  -13.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6769  -12.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4106  -14.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2774  -14.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2774  -13.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4106  -12.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2633  -12.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  4  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
  5 10  1  0     0  0
 10 11  1  6     0  0
  9 11  1  6     0  0
M  END
> <ID>
CHEBI:34001

> <NAME>
(1S,2R)-naphthalene 1,2-oxide

> <DEFINITION>
A naphthalene 1,2-oxide (the 1S,2R-stereoisomer).

> <STAR>
3

> <SYNONYM>
(1S,2R)-naphthalene epoxide; (1S,2R)-naphthalene 1,2-oxide; (1S,2R)-1,2-epoxy-1,2-dihydronaphthalene; (1S,2R)-1,2-dihydro-1,2-epoxynaphthalene; (1aR,7bS)-1aH,7bH-naphtho[1,2-b]oxirene; (-)-(1S,2R)-naphthalene 1,2-oxide

> <IUPAC_NAME>
(1aR,7bS)-1a,7b-dihydronaphtho[1,2-b]oxirene

> <FORMULA>
C10H8O

> <MASS>
144.173

> <MONOISOTOPIC_MASS>
144.05751

> <CHARGE>
0

> <SMILES>
O1[C@@H]2C=CC3=CC=CC=C3[C@H]12

> <INCHI>
InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m1/s1

> <INCHIKEY>
XQIJIALOJPIKGX-ZJUUUORDSA-N

> <CAS_REGISTRY_NUMBER>
24825-00-1

> <KEGG_COMPOUND_ACCESSION>
C14787

> <PUBMED_CITATION>
1981702; 2888622; 6430894

$$$$