94310
  -OEChem-04251816203D

 39 39  0     1  0  0  0  0  0999 V2000
    0.4575   -0.2746    0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -2.0661    1.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    0.0968   -0.1617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2935   -0.6195   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812    1.4975    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    0.1538   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -0.8256    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8126   -0.5572   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    1.5205    1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865    0.2175   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -0.9999    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -0.3189    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -1.0845   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    1.0587   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -0.4444   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020    1.6988   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.9472   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    0.2565   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -0.8193    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382   -1.5997   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    2.1585    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039    1.9501    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801    0.3195   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487    1.1407   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -1.8019   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -0.9852    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7670   -1.5425   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9962   -0.7305    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    1.1247    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    2.5516    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    0.9477    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9187   -0.3357   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0870    1.1937   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8548    0.3791   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936   -2.1686   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    1.6673    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -1.0296   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    2.7825   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    1.4456   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11291

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3

> <INCHI_KEY>
UADWUILHKRXHMM-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.339

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.924256623669834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethylhexyl benzoate

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
4.999300616

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.891186882290056

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
70.2315

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylhexyl benzoate

> <JCHEM_VEBER_RULE>
1

$$$$