11280715462D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    3.5167    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000    0.6250    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1875    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    0.2458    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4667    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625    1.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7417    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  8  2  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15 11  2  0     0  0
 16 14  2  0     0  0
 17 15  1  0     0  0
 18 17  2  0     0  0
  7  3  2  0     0  0
 16 18  1  0     0  0
M  END
> <ID>
CHEBI:32221

> <NAME>
tiaprofenic acid

> <DEFINITION>
An aromatic ketone that is thiophene substituted at C-2 by benzoyl and at C-4 by a 1-carboxyethyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:417367

> <SYNONYM>
Tiaprofensaeure; alpha-methyl-5-benzoyl-2-thienylacetic acid; 5-benzoyl-alpha-methylthiophene-2-acetic acid; 5-benzoyl-alpha-methyl-2-thiopheneacetic acid; 2-(5-Benzyl-2-thienyl)propionsaeure; 2-(5-Benzoyl-thiophen-2-yl)-propionic acid

> <IUPAC_NAME>
2-(5-benzoylthiophen-2-yl)propanoic acid

> <INN>
tiaprofenic acid; acidum tiaprofenicum; acido tiaprofenico; acide tiaprofenique

> <FORMULA>
C14H12O3S

> <MASS>
260.30800

> <MONOISOTOPIC_MASS>
260.05072

> <CHARGE>
0

> <SMILES>
CC(C(O)=O)c1ccc(s1)C(=O)c1ccccc1

> <INCHI>
InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)

> <INCHIKEY>
GUHPRPJDBZHYCJ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1380662

> <CAS_REGISTRY_NUMBER>
33005-95-7

> <REAXYS_REGISTRY_NUMBER>
1380662

> <DRUGBANK_ACCESSION>
DB01600

> <KEGG_DRUG_ACCESSION>
D01325

> <LINCS_ACCESSION>
LSM-1769

> <WIKIPEDIA_ACCESSION>
Tiaprofenic_acid

> <PUBMED_CITATION>
11169173; 19753743; 19821426; 21116781; 2248025; 23231046; 9799928

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