Marvin  10230623322D          

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -0.2032    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
   -0.4125    1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.0400    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
   -2.3200    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.4750    0.0000 N   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
    1.4290   -3.3000    0.0000 C   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
   -0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 21  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
 21  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 12  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  2  0  0  0  0
 21 22  1  4  0  0  0
M  END
> <ID>
CHEBI:4710

> <NAME>
doxepin

> <DEFINITION>
A dibenzooxepine that is 6,11-dihydrodibenzo[b,e]oxepine substituted by a 3-(dimethylamino)propylidene group at position 11. It is used as an  antidepressant drug.

> <STAR>
3

> <SYNONYM>
Doxepin; 3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine

> <IUPAC_NAME>
3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine

> <FORMULA>
C19H21NO

> <MASS>
279.37618

> <MONOISOTOPIC_MASS>
279.16231

> <CHARGE>
0

> <SMILES>
[H]C(CCN(C)C)=C1c2ccccc2COc2ccccc12

> <INCHI>
InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3

> <INCHIKEY>
ODQWQRRAPPTVAG-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1348849

> <CAS_REGISTRY_NUMBER>
1668-19-5

> <REAXYS_REGISTRY_NUMBER>
1348849

> <CHEMIDPLUS>
1668-19-5

> <DRUGBANK_ACCESSION>
DB01142

> <KEGG_COMPOUND_ACCESSION>
C06971

> <KEGG_DRUG_ACCESSION>
D07875

> <LINCS_ACCESSION>
LSM-2803

> <NIST_CHEMISTRY_WEBBOOK>
1668-19-5

> <WIKIPEDIA_ACCESSION>
Doxepin

> <PUBMED_CITATION>
15014590; 19357442

$$$$