CDK     1030232201

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.4290   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -1.7850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1127   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -1.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298   -3.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -3.3543    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  1  0  0  0  0 
  3  5  2  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  9  5  1  1  0  0  0 
  6 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 10 14  2  0  0  0  0 
 12 15  1  0  0  0  0 
 12 16  1  0  0  0  0 
  6  8  1  0  0  0  0 
 11 14  1  0  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:214926

> <NAME>
2-(2,2-dimethylcyclopropyl)-1H-indole-3-carbaldehyde

> <STAR>
2

> <IUPAC_NAME>
2-[(1S)-2,2-dimethylcyclopropyl]-1H-indole-3-carbaldehyde

> <FORMULA>
C14H15NO

> <MASS>
213.280

> <MONOISOTOPIC_MASS>
213.11536

> <CHARGE>
0

> <SMILES>
O=CC=1C2=C(C=CC=C2)NC1[C@@H]3C(C)(C)C3

> <INCHI>
InChI=1S/C14H15NO/c1-14(2)7-11(14)13-10(8-16)9-5-3-4-6-12(9)15-13/h3-6,8,11,15H,7H2,1-2H3/t11-/m1/s1

> <INCHIKEY>
ZQLVSTSSSSJZFX-LLVKDONJSA-N

$$$$