CDK     1030232200

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.8907    0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    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
   -0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2375    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 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
  7  8  2  0  0  0  0 
 14 15  1  0  0  0  0 
M  END
> <ID>
CHEBI:206176

> <NAME>
1-(4-benzyl-1H-pyrrol-3-yl)ethanone

> <STAR>
2

> <IUPAC_NAME>
1-(5-benzyl-1H-pyrrol-2-yl)ethanone

> <FORMULA>
C13H13NO

> <MASS>
199.253

> <MONOISOTOPIC_MASS>
199.09971

> <CHARGE>
0

> <SMILES>
O=C(C=1NC(CC2=CC=CC=C2)=CC1)C

> <INCHI>
InChI=1S/C13H13NO/c1-10(15)13-8-7-12(14-13)9-11-5-3-2-4-6-11/h2-8,14H,9H2,1H3

> <INCHIKEY>
HJJSJGKQRLQTQK-UHFFFAOYSA-N

$$$$