Marvin  02190914392D          

 17 18  0  0  0  0            999 V2000
   -1.2670    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    0.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249   -0.7661    0.0000 C   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
  1 10  1  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
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <ID>
CHEBI:51938

> <NAME>
coumarin 460

> <STAR>
3

> <SYNONYM>
Coumarin 47; Coumarin 1; 4-Methyl-7-(diethylamino)coumarin

> <IUPAC_NAME>
7-(diethylamino)-4-methyl-2H-chromen-2-one

> <FORMULA>
C14H17NO2

> <MASS>
231.29032

> <MONOISOTOPIC_MASS>
231.12593

> <CHARGE>
0

> <SMILES>
CCN(CC)c1ccc2c(C)cc(=O)oc2c1

> <INCHI>
InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3

> <INCHIKEY>
AFYCEAFSNDLKSX-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
193303

> <CAS_REGISTRY_NUMBER>
91-44-1

> <CHEMIDPLUS>
91-44-1

> <NIST_CHEMISTRY_WEBBOOK>
91-44-1

$$$$