cinnamaverine
  CDK     0223171736
null
 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.4473   -3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5907   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3052   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3052   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5907   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -3.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -2.7107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  6  1  0  0  0  0 
  1  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 11 15  2  0  0  0  0 
 14 10  2  0  0  0  0 
 10 15  1  0  0  0  0 
  8 16  2  0  0  0  0 
  8 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 21 24  1  0  0  0  0 
M  END
> <ID>
CHEBI:135378

> <NAME>
cinnamaverine

> <STAR>
2

> <FORMULA>
C21H25NO2

> <MASS>
323.429

> <MONOISOTOPIC_MASS>
323.18853

> <CHARGE>
0

> <SMILES>
C1(=CC=CC=C1)C(C(=O)OCCN(CC)CC)=CC2=CC=CC=C2

> <INCHI>
InChI=1S/C21H25NO2/c1-3-22(4-2)15-16-24-21(23)20(19-13-9-6-10-14-19)17-18-11-7-5-8-12-18/h5-14,17H,3-4,15-16H2,1-2H3

> <INCHIKEY>
UTTZVFFEPWFVRY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1679-75-0

$$$$