Marvin  08301311582D          

 24 26  0  0  0  0            999 V2000
    1.9757    0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112    2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    1.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -1.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822   -1.8899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684    2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    2.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    2.8796    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  6  4  2  0  0  0  0
  5  4  1  0  0  0  0
  9  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 16 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <ID>
CHEBI:75408

> <NAME>
sulindac sulfide

> <DEFINITION>
An  aryl sulfide that is a metabolite of  sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity.

> <STAR>
3

> <IUPAC_NAME>
{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfanyl)benzylidene]-1H-inden-3-yl}acetic acid

> <FORMULA>
C20H17FO2S

> <MASS>
340.41100

> <MONOISOTOPIC_MASS>
340.09333

> <CHARGE>
0

> <SMILES>
CSc1ccc(cc1)\C=C1\C(C)=C(CC(O)=O)c2cc(F)ccc12

> <INCHI>
InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

> <INCHIKEY>
LFWHFZJPXXOYNR-MFOYZWKCSA-N

> <CAS_REGISTRY_NUMBER>
49627-27-2

> <REAXYS_REGISTRY_NUMBER>
2950058

> <CHEMIDPLUS>
49627-27-2

> <PDBECHEM_ACCESSION>
SFI

> <PUBMED_CITATION>
21458423; 21991341; 23202471; 23280445; 23443799

$$$$