Ketcher 09211809352D 1   1.00000     0.00000     0

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    7.3560   -5.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3196   -7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0     0  0
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  2 20  1  0     0  0
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  9 15  2  0     0  0
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 15 19  1  0     0  0
 16 17  2  0     0  0
 18 19  2  0     0  0
  8 21  1  0     0  0
M  END
> <ID>
CHEBI:142339

> <NAME>
(Z)-desmethyldoxepin

> <DEFINITION>
The (Z)-isomer of desmethyldoxepin.

> <STAR>
3

> <SYNONYM>
cis-N-desmethyldoxepin; cis-desmethyldoxepin; (Z)-N-desmethyldoxepin; (Z)-desmethyldoxepin

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

> <FORMULA>
C18H19NO

> <MASS>
265.350

> <MONOISOTOPIC_MASS>
265.14666

> <CHARGE>
0

> <SMILES>
O1CC=2C(/C(/C=3C1=CC=CC3)=C(/CCNC)\[H])=CC=CC2

> <INCHI>
InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-

> <INCHIKEY>
HVKCEFHNSNZIHO-YBEGLDIGSA-N

> <CAS_REGISTRY_NUMBER>
58534-46-6

> <REAXYS_REGISTRY_NUMBER>
6483007

> <CHEMIDPLUS>
58534-46-6

> <PUBMED_CITATION>
10497142; 1607001; 1981729

$$$$