CDK     1030232200

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.3883    1.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    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
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  5  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
  7  9  1  0  0  0  0 
 11 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:206594

> <NAME>
2-{5-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}ethanol

> <STAR>
2

> <IUPAC_NAME>
2-[5-[(1E)-3-methylbuta-1,3-dienyl]-1H-indol-3-yl]ethanol

> <FORMULA>
C15H17NO

> <MASS>
227.307

> <MONOISOTOPIC_MASS>
227.13101

> <CHARGE>
0

> <SMILES>
OCCC=1C2=C(C=CC(=C2)/C=C/C(=C)C)NC1

> <INCHI>
InChI=1S/C15H17NO/c1-11(2)3-4-12-5-6-15-14(9-12)13(7-8-17)10-16-15/h3-6,9-10,16-17H,1,7-8H2,2H3/b4-3+

> <INCHIKEY>
BJEPNPZEOVTCFL-ONEGZZNKSA-N

$$$$