Mrv1909 01152004532D          

 16 16  0  0  0  0            999 V2000
   -1.0721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    0.0000    0.0000 O   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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08955

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)

> <INCHI_KEY>
BYPIURIATSUHDW-UHFFFAOYSA-N

> <FORMULA>
C13H19NO2

> <MOLECULAR_WEIGHT>
221.2955

> <EXACT_MASS>
221.141578857

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01462808982766794

> <JCHEM_AVERAGE_POLARIZABILITY>
25.07614243630121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-2-[4-(2-methylpropyl)phenyl]propanamide

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.033433858333334

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.081954773854

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.82841256168873

> <JCHEM_PKA_STRONGEST_BASIC>
-5.497385156236892

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
64.31869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iotroxic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08955

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Ibuproxam

> <SYNONYMS>
Ibuproxam; Ibuproxamum; p-Isobutylhydratropohydroxamic acid

> <INTERNATIONAL_BRANDS>
Deflogon; Ibudros

$$$$