Mrv1718010041811192D          

 15 15  0  0  0  0            999 V2000
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    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
> <DATABASE_ID>
DB09213

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CC1=CC=C(C=C1)[C@H](C)C(O)=O

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
HEFNNWSXXWATRW-JTQLQIEISA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.812141997951052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.8435581993333345

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.851939431757335

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
60.7319

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexibuprofen

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09213

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dexibuprofen

> <SYNONYMS>
(+)-(S)-p-isobutylhydratropic acid; (2S)-2-(4-isobutylphenyl)propanoic acid; (S)-α-methyl-4-(2-methylpropyl)benzeneacetic acid; d-ibuproten; Dexibuprofen; Dexibuprofeno

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