Marvin  10240617232D          

 21 23  0  0  0  0            999 V2000
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   -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 C   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
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    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
  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
M  END
> <ID>
CHEBI:2666

> <NAME>
amitriptyline

> <DEFINITION>
An organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(dimethylamino)propylidene group at position 5.

> <STAR>
3

> <SYNONYM>
Amitriptyline; Amitriptylin; 5-(gamma-dimethylaminopropylidene)-5H-dibenzo[a,d][1,4]cycloheptadiene; 5-(3-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene; 5-(3-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptatriene; 3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine; 3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine; 10,11-dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-Delta(5),gamma-propylamine; 10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5H-dibenzo(a,d)cycloheptene

> <IUPAC_NAME>
3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine

> <FORMULA>
C20H23N

> <MASS>
277.40336

> <MONOISOTOPIC_MASS>
277.18305

> <CHARGE>
0

> <SMILES>
CN(C)CCC=C1c2ccccc2CCc2ccccc12

> <INCHI>
InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3

> <INCHIKEY>
KRMDCWKBEZIMAB-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2217885

> <CAS_REGISTRY_NUMBER>
50-48-6

> <REAXYS_REGISTRY_NUMBER>
2217885

> <CHEMIDPLUS>
50-48-6

> <DRUGBANK_ACCESSION>
DB00321

> <KEGG_COMPOUND_ACCESSION>
C06824

> <KEGG_DRUG_ACCESSION>
D07448

> <LINCS_ACCESSION>
LSM-3190

> <NIST_CHEMISTRY_WEBBOOK>
50-48-6

> <WIKIPEDIA_ACCESSION>
Amitriptyline

> <PUBMED_CITATION>
15554244; 18359012; 24447704

$$$$