Marvin  11200711412D          

 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  1  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
  7  8  1  0  0  0  0
  7 11  1  1  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:43415

> <NAME>
dexibuprofen

> <STAR>
3

> <SECONDARY_ID>
CHEBI:35706; CHEBI:43412

> <SYNONYM>
IBUPROFEN; Dexibuprofen; d-ibuproten; (S)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid; (2S)-2-(4-isobutylphenyl)propanoic acid; (+)-(S)-p-isobutylhydratropic acid

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

> <FORMULA>
C13H18O2

> <MASS>
206.28082

> <MONOISOTOPIC_MASS>
206.13068

> <CHARGE>
0

> <SMILES>
CC(C)Cc1ccc(cc1)[C@H](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)/t10-/m0/s1

> <INCHIKEY>
HEFNNWSXXWATRW-JTQLQIEISA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3590022

> <CAS_REGISTRY_NUMBER>
51146-56-6

> <CHEMIDPLUS>
51146-56-6

> <KEGG_DRUG_ACCESSION>
D03715

> <LINCS_ACCESSION>
LSM-2323

> <PDBECHEM_ACCESSION>
IBP

$$$$