39912
  -OEChem-10041811203D

 33 33  0     1  0  0  0  0  0999 V2000
   -4.5796   -0.9495   -0.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -1.8965   -0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571   -0.4763   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    0.7324    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508    0.6822    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    0.5889   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    0.5390   -0.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3137   -1.8044    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748   -0.3283   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    1.2592   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    0.0595    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    1.2122   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    0.0125    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    1.2624    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -0.8934   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -0.5011   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    1.6621   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    0.8033    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    1.0287   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119   -2.6321   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -1.7995    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -2.0322    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    0.6023   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814   -0.3158    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -1.1571   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    1.7446   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -0.3875    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    1.6660   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -0.4759    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130    0.7355    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509    2.2815    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071    1.3310    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009   -1.8734   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09213

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HEFNNWSXXWATRW-JTQLQIEISA-N/SDF?record_type=3d

> <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

$$$$