Marvin  02210815252D          

 15 16  0  0  1  0            999 V2000
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  1  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  2  0  0  0  0
  4  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  6  1  1  0  0  0
  3  5  1  0  0  0  0
  5  7  2  0  0  0  0
 12 14  1  0  0  0  0
  7  9  1  0  0  0  0
 14  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <ID>
CHEBI:4466

> <NAME>
dexmedetomidine

> <STAR>
3

> <SYNONYM>
MPV 1440; Dexmedetomidine; (+)-4-((S)-alpha,2,3-trimethylbenzyl)imidazole

> <IUPAC_NAME>
4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

> <INN>
dexmedetomidinum; dexmedetomidine; dexmedetomidina

> <FORMULA>
C13H16N2

> <MASS>
200.27962

> <MONOISOTOPIC_MASS>
200.13135

> <CHARGE>
0

> <SMILES>
C[C@H](c1c[nH]cn1)c1cccc(C)c1C

> <INCHI>
InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1

> <INCHIKEY>
CUHVIMMYOGQXCV-NSHDSACASA-N

> <BEILSTEIN_REGISTRY_NUMBER>
5906875

> <CAS_REGISTRY_NUMBER>
113775-47-6

> <CHEMIDPLUS>
113775-47-6

> <DRUGBANK_ACCESSION>
DB00633

> <KEGG_COMPOUND_ACCESSION>
C07450

> <KEGG_DRUG_ACCESSION>
D00514

> <WIKIPEDIA_ACCESSION>
Dexmedetomidine

$$$$