Mrv0541 04301411592D          

 11 11  0  0  0  0            999 V2000
    4.2705   -0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -2.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   -2.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   -1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994   -0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138   -1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138   -2.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6993   -2.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283   -2.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <ID>
CHEBI:78400

> <NAME>
cis-benzylideneacetone

> <DEFINITION>
The cis-isomer of benzylideneacetone.

> <STAR>
3

> <IUPAC_NAME>
(3Z)-4-phenylbut-3-en-2-one

> <FORMULA>
C10H10O

> <MASS>
146.18580

> <MONOISOTOPIC_MASS>
146.07316

> <CHARGE>
0

> <SMILES>
CC(=O)\C=C/c1ccccc1

> <INCHI>
InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7-

> <INCHIKEY>
BWHOZHOGCMHOBV-FPLPWBNLSA-N

> <REAXYS_REGISTRY_NUMBER>
2039626

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