Marvin  10160813052D          

 26 28  0  0  0  0            999 V2000
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   -2.4823   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3389   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8045   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -3.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -3.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -3.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624   -2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  2  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 11 19  2  0  0  0  0
  9 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  2  0  0  0  0
M  END
> <ID>
CHEBI:50859

> <NAME>
bexarotene

> <STAR>
3

> <SYNONYM>
p-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)vinyl)benzoic acid

> <IUPAC_NAME>
4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl]benzoic acid

> <INN>
bexarotenum; bexaroteno; bexarotene; bexarotene

> <FORMULA>
C24H28O2

> <MASS>
348.47792

> <MONOISOTOPIC_MASS>
348.20893

> <CHARGE>
0

> <SMILES>
Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C

> <INCHI>
InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)

> <INCHIKEY>
NAVMQTYZDKMPEU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
153559-49-0

> <CHEMIDPLUS>
153559-49-0

> <DRUGBANK_ACCESSION>
DB00307

> <KEGG_DRUG_ACCESSION>
D03106

> <WIKIPEDIA_ACCESSION>
Bexarotene

$$$$