5282203
  -OEChem-10051722413D

 37 38  0     1  0  0  0  0  0999 V2000
   -4.2360    2.1189    0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797   -0.0093   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    1.5675    0.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -1.9924   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1283   -1.3770    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539   -1.1488    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287    0.0331   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283    0.2829    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773    0.9177    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655    1.0167   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663    0.5600   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -0.2986   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -0.7597   -0.2045 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5067    0.7462    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -0.0475   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330    0.3144    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -0.4795   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868   -1.8392    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823    0.3947   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -2.0791   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251   -3.0070    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -1.3513    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094   -2.0062   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -1.6129    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -1.1842    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1652    0.4900   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411    0.0086   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    2.0486   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -1.1942   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    1.2223    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -0.1940   -2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    0.4638    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -0.9551   -2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298   -1.4331    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -2.6658    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -2.2544    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6994    0.7435    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 19  1  0  0  0  0
  2 37  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12150

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(C1=CC=C(C=C1)C(C)C(O)=O)=C1\CCCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10+

> <INCHI_KEY>
AUZUGWXLBGZUPP-GXDHUFHOSA-N

> <FORMULA>
C16H18O3

> <MOLECULAR_WEIGHT>
258.317

> <EXACT_MASS>
258.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.63102961586552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{[(1E)-2-oxocyclohexylidene]methyl}phenyl)propanoic acid

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.7233754490000006

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.108057909968915

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9409350470742925

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
74.2759

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pelubiprofen

> <JCHEM_VEBER_RULE>
0

$$$$