Marvin  04161310482D          

 24 25  0  0  0  0            999 V2000
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    1.4860  -17.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003  -17.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151  -17.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1963  -15.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308  -17.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 12  1  0  0  0  0
  6  1  1  0  0  0  0
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  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
  4  7  1  0  0  0  0
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  3  4  2  0  0  0  0
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  7  8  2  0  0  0  0
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 18 13  1  0  0  0  0
  8  9  1  0  0  0  0
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  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  8 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  1  0  0  0  0
  9 11  1  0  0  0  0
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  5  6  2  0  0  0  0
 11 24  3  0  0  0  0
M  END
> <ID>
CHEBI:66631

> <NAME>
NK372135A

> <DEFINITION>
A dinitrile that is butanedinitrile substituted by  4-methoxybenzyl and  4-methoxybenzylidene groups at positions 2 and 3 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity.

> <STAR>
3

> <IUPAC_NAME>
(3Z)-2-(4-methoxybenzyl)-3-(4-methoxybenzylidene)butanedinitrile

> <FORMULA>
C20H18N2O2

> <MASS>
318.36910

> <MONOISOTOPIC_MASS>
318.13683

> <CHARGE>
0

> <SMILES>
COc1ccc(CC(C#N)C(\C#N)=C\c2ccc(OC)cc2)cc1

> <INCHI>
InChI=1S/C20H18N2O2/c1-23-19-7-3-15(4-8-19)11-17(13-21)18(14-22)12-16-5-9-20(24-2)10-6-16/h3-11,18H,12H2,1-2H3/b17-11+

> <INCHIKEY>
QUPRNMGEDWRDBX-GZTJUZNOSA-N

> <REAXYS_REGISTRY_NUMBER>
7141651

> <PUBMED_CITATION>
7844048

$$$$