Marvin  04081314382D          

 25 27  0  0  0  0            999 V2000
   12.5447  -14.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929  -15.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929  -16.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5447  -17.3019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6965  -16.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6965  -15.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8483  -14.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8483  -17.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0001  -16.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0001  -15.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1519  -14.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3038  -13.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4556  -13.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6074  -11.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4556  -11.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6074  -13.9769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7592  -13.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7592  -11.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9110  -11.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0628  -11.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2147  -11.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3665  -11.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9110   -9.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2097  -13.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8797  -13.4901    0.0000 C   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  3  0  0  0  0
 12 13  1  0  0  0  0
 15 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <ID>
CHEBI:32184

> <NAME>
tazarotene

> <DEFINITION>
The ethyl ester of tazarotenic acid. A prodrug for tazarotenic acid, it is used for the treatment of  psoriasis, acne, and sun-damaged skin.

> <STAR>
3

> <IUPAC_NAME>
ethyl 6-[(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethynyl]nicotinate

> <INN>
tazarotenum; tazaroteno; tazarotene; tazarotene

> <BRAND_NAME>
Zorac; Tazorac; Avage

> <FORMULA>
C21H21NO2S

> <MASS>
351.46200

> <MONOISOTOPIC_MASS>
351.12930

> <CHARGE>
0

> <SMILES>
CCOC(=O)c1ccc(nc1)C#Cc1ccc2SCCC(C)(C)c2c1

> <INCHI>
InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3

> <INCHIKEY>
OGQICQVSFDPSEI-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
8159145

> <CAS_REGISTRY_NUMBER>
118292-40-3

> <CHEMIDPLUS>
118292-40-3

> <DRUGBANK_ACCESSION>
DB00799

> <KEGG_COMPOUND_ACCESSION>
C12531

> <KEGG_DRUG_ACCESSION>
D01132

> <WIKIPEDIA_ACCESSION>
Tazarotene

$$$$