Marvin  08171108472D          

 22 23  0  0  1  0            999 V2000
    1.3819    1.7224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8578   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  5  1  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  2  0  0  0  0
  5  6  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12  8  1  0  0  0  0
  6 18  1  6  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <ID>
CHEBI:31526

> <NAME>
(S)-duloxetine hydrochloride

> <DEFINITION>
A duloxetine hydrochloride in which the duloxetine moiety has S configuration.

> <STAR>
3

> <SYNONYM>
duloxetine hydrochloride; Cymbalta; (3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride

> <IUPAC_NAME>
(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride

> <FORMULA>
C18H19NOS.HCl; C18H20ClNOS

> <MASS>
333.87600

> <MONOISOTOPIC_MASS>
333.09541

> <CHARGE>
0

> <SMILES>
Cl.CNCC[C@H](Oc1cccc2ccccc12)c1cccs1

> <INCHI>
InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1

> <INCHIKEY>
BFFSMCNJSOPUAY-LMOVPXPDSA-N

> <CAS_REGISTRY_NUMBER>
136434-34-9

> <REAXYS_REGISTRY_NUMBER>
8168890

> <CHEMIDPLUS>
136434-34-9

> <KEGG_DRUG_ACCESSION>
D01179

$$$$