Marvin  11200711372D          

 15 15  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  1  4  2  0  0  0  0
  7  4  1  0  0  0  0
  5  3  2  0  0  0  0
  2  6  2  0  0  0  0
  6  5  1  0  0  0  0
 12  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <ID>
CHEBI:5855

> <NAME>
ibuprofen

> <DEFINITION>
A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(2-methylpropyl)phenyl group.

> <STAR>
3

> <SYNONYM>
Motrin; Ibuprofen; alpha-(p-isobutylphenyl)propionic acid; alpha-(4-isobutylphenyl)propionic acid; 4-isobutylhydratropic acid; 2-(4-isobutylphenyl)propanoic acid; (RS)-ibuprofen; (4-isobutylphenyl)-alpha-methylacetic acid; (+-)-p-isobutylhydratropic acid; (+-)-ibuprofen; (+-)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid; (+-)-2-(p-isobutylphenyl)propionic acid

> <IUPAC_NAME>
2-[4-(2-methylpropyl)phenyl]propanoic acid

> <BRAND_NAME>
Urem; Trendar; Tabalon; Suspren; Seclodin; Rufen; Roidenin; Pediaprofen; Nurofen; Nuprin; Nobgen; Nobfen; Mynosedin; Motrin; Medipren; Liptan; Lebrufen; Lamidon; Inoven; Inabrin; Ibutid; Ibuprocin; Ibumetin; Ibu-Attritin; Haltran; Femadon; Epobron; Ebufac; Dolo-Dolgit; Dolgit; Dolgirid; Dolgin; Butylenin; Buburone; Brufort; Brufen; Bluton; Apsifen; Anflagen; Anco; Amibufen; Advil; Adran

> <FORMULA>
C13H18O2

> <MASS>
206.28082

> <MONOISOTOPIC_MASS>
206.13068

> <CHARGE>
0

> <SMILES>
CC(C)Cc1ccc(cc1)C(C)C(O)=O

> <INCHI>
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)

> <INCHIKEY>
HEFNNWSXXWATRW-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
15687-27-1

> <REAXYS_REGISTRY_NUMBER>
2049713

> <CHEMIDPLUS>
15687-27-1

> <DRUGBANK_ACCESSION>
DB01050

> <KEGG_COMPOUND_ACCESSION>
C01588

> <KEGG_DRUG_ACCESSION>
D00126

> <LINCS_ACCESSION>
LSM-1354

> <NIST_CHEMISTRY_WEBBOOK>
15687-27-1

> <WIKIPEDIA_ACCESSION>
Ibuprofen

> <PUBMED_CITATION>
11433218; 12723739; 14562167; 15506544; 16176022; 18335846; 18697608; 21368281; 24168233; 25521617; 25708941; 25915907; 29756342

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