Marvin  07080815582D          

 14 14  0  0  0  0            999 V2000
   -1.7813   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -2.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -1.4937    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3523   -2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -2.3187    0.0000 N   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
  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  9  1  0  0  0  0
  9  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <ID>
CHEBI:50217

> <NAME>
selegiline

> <STAR>
3

> <IUPAC_NAME>
N-methyl-N-(1-methyl-2-phenylethyl)prop-2-yn-1-amine

> <INN>
selegilinum; selegiline; selegiline; selegilina

> <FORMULA>
C13H17N

> <MASS>
187.28082

> <MONOISOTOPIC_MASS>
187.13610

> <CHARGE>
0

> <SMILES>
CC(Cc1ccccc1)N(C)CC#C

> <INCHI>
InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3

> <INCHIKEY>
MEZLKOACVSPNER-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2092580

> <DRUGBANK_ACCESSION>
DB01037

$$$$