6434755
  CDK     0523222200

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.2637    2.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -1.8101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677    0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677   -0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421    1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817   -1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  2 16  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  6  1  0  0  0  0 
  3  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4 11  2  0  0  0  0 
  5  7  1  0  0  0  0 
  5 12  2  0  0  0  0 
  6  8  1  0  0  0  0 
  6 13  2  0  0  0  0 
  8 14  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 16  1  0  0  0  0 
 11 15  1  0  0  0  0 
 12 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
 15 17  2  0  0  0  0 
 18 19  2  0  0  0  0 
M  END
> <ID>
CHEBI:192203

> <NAME>
Didesmethyl doxepin

> <STAR>
2

> <IUPAC_NAME>
(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine

> <FORMULA>
C17H17NO

> <MASS>
251.329

> <MONOISOTOPIC_MASS>
251.13101

> <CHARGE>
0

> <SMILES>
O1CC=2C(/C(/C=3C1=CC=CC3)=C\CCN)=CC=CC2

> <INCHI>
InChI=1S/C17H17NO/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17/h1-4,6-10H,5,11-12,18H2/b15-9+

> <INCHIKEY>
HLUSHBJOSPBFOC-OQLLNIDSSA-N

$$$$