Marvin  10230613182D          

 24 26  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9841   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -3.9674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  3  5  1  0  0  0  0
  7  8  1  0  0  0  0
 17 11  2  0  0  0  0
 17 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <ID>
CHEBI:36791

> <NAME>
escitalopram

> <DEFINITION>
A 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has S-configuration at the chiral centre. It is the active enantiomer of citalopram.

> <STAR>
3

> <SYNONYM>
S-(+)-citalopram; S(+)-citalopram; (S)-citalopram; (+)-citalopram

> <IUPAC_NAME>
(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

> <INN>
escitalopramum; escitalopram; escitalopram; escitalopram

> <BRAND_NAME>
Esertia

> <FORMULA>
C20H21FN2O

> <MASS>
324.39202

> <MONOISOTOPIC_MASS>
324.16379

> <CHARGE>
0

> <SMILES>
CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1

> <INCHI>
InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1

> <INCHIKEY>
WSEQXVZVJXJVFP-FQEVSTJZSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
9001444

> <CAS_REGISTRY_NUMBER>
128196-01-0

> <CHEMIDPLUS>
128196-01-0

> <DRUGBANK_ACCESSION>
DB01175

> <KEGG_DRUG_ACCESSION>
D07913

> <LINCS_ACCESSION>
LSM-3569

> <WIKIPEDIA_ACCESSION>
Escitalopram

> <PUBMED_CITATION>
14501259; 14594439; 14708881; 15200745; 15609164; 16266205; 16421462; 16937393; 16953656; 18789789; 19710642; 20825390; 24172161; 24176515; 24289655; 24424469; 24469525; 24528284; 34406668

$$$$