Mrv0541 07221415062D          

 20 22  0  0  0  0            999 V2000
    1.7091   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -4.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -5.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380   -4.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -3.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -3.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -4.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -5.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -4.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -3.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737   -4.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -2.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -3.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322   -3.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   -4.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322   -5.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -5.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -3.1517    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -5.9896    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  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
 17 18  1  0  0  0  0
 10 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <ID>
CHEBI:78538

> <NAME>
tafamidis

> <DEFINITION>
A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole-6-carboxylic acid in which the hydrogen at position 2 is replaced by a 3,5-dichlorophenyl group. Used (as its meglumine salt) for the amelioration of transthyretin-related hereditary amyloidosis.

> <STAR>
3

> <SYNONYM>
Fx-1006; 2-(3,5-dichlorophenyl)benzoxazole-6-carboxylic acid

> <IUPAC_NAME>
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid

> <INN>
tafamidisum; tafamidis; tafamidis; tafamidis

> <FORMULA>
C14H7Cl2NO3

> <MASS>
308.11600

> <MONOISOTOPIC_MASS>
306.98030

> <CHARGE>
0

> <SMILES>
OC(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1

> <INCHI>
InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)

> <INCHIKEY>
TXEIIPDJKFWEEC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
594839-88-0

> <REAXYS_REGISTRY_NUMBER>
9496624

> <CHEMIDPLUS>
594839-88-0

> <KEGG_DRUG_ACCESSION>
D09673

> <PDBECHEM_ACCESSION>
3MI

> <WIKIPEDIA_ACCESSION>
Tafamidis

> <PUBMED_CITATION>
22378262; 22645360; 22645721; 22843282; 23569001; 23834402; 23974642; 24000164; 24101373; 24749898; 24998820; 24998822; 24998826; 25003808; 25022953

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