5217
  -OEChem-10061700223D

 57 58  0     0  0  0  0  0  0999 V2000
   -3.6063   -4.2859    0.8268 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -1.9249   -2.2429 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247    1.5943    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -1.4780   -0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    2.2521    0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    1.5348    0.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    1.3053   -1.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794    1.3630   -0.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    2.2575   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026   -0.4492    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972    3.0233    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300    1.9690   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    2.7986    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    1.8632   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    0.9122    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525    1.8612   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    3.7604   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -0.7056    2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   -0.4957    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    0.2239    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004   -1.5815   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -0.4760    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   -0.8731   -1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743   -0.4710    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -2.3970    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -1.8705    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -0.9800   -2.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7706   -1.8656    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -2.5039   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129   -2.5654    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   -1.7954   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    4.0214    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    2.9975    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258    1.9742   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    0.9734    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    3.5732    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589    2.8779   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874    1.9975   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097    2.4827   -2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366    0.8255   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    4.0834    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    4.0398    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475    4.3302   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380   -1.7263    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -0.0243    2.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   -0.5735    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289   -1.4644    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -0.3767    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255    0.2949    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    0.0470    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679   -0.2527   -2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    0.0589    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -2.9763    0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -2.4027    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -0.4245   -3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783   -2.3940    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -3.1639    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 50  1  0  0  0  0
 23 27  1  0  0  0  0
 23 51  1  0  0  0  0
 24 28  2  0  0  0  0
 24 52  1  0  0  0  0
 25 29  2  0  0  0  0
 25 53  1  0  0  0  0
 26 30  2  0  0  0  0
 26 54  1  0  0  0  0
 27 31  2  0  0  0  0
 27 55  1  0  0  0  0
 28 30  1  0  0  0  0
 28 56  1  0  0  0  0
 29 31  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13433

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3

> <INCHI_KEY>
JLRNKCZRCMIVKA-UHFFFAOYSA-N

> <FORMULA>
C23H26Cl2O6

> <MOLECULAR_WEIGHT>
469.36

> <EXACT_MASS>
468.110644

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
48.66594279521584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy}propyl 2-(4-chlorophenoxy)-2-methylpropanoate

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
5.978488234333334

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.616377291294113

> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002

> <JCHEM_REFRACTIVITY>
117.67019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
simfibrate

> <JCHEM_VEBER_RULE>
0

$$$$