Mrv1909 05212117432D          

 33 32  0  0  0  0            999 V2000
    0.0026   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    2.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    2.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    2.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -2.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    2.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  1  2  0  0  0  0
  8  3  2  0  0  0  0
  9  2  2  0  0  0  0
 10  4  1  0  0  0  0
 11  1  1  0  0  0  0
 12  3  1  0  0  0  0
 13  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 16  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14102

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3

> <INCHI_KEY>
DGSZGZSCHSQXFV-UHFFFAOYSA-N

> <FORMULA>
C27H50O6

> <MOLECULAR_WEIGHT>
470.691

> <EXACT_MASS>
470.36073933

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
56.67846194750476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis[(2-ethylhexanoyl)oxy]propan-2-yl 2-ethylhexanoate

> <ALOGPS_LOGP>
7.01

> <JCHEM_LOGP>
8.549752564333334

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.604672396145429

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
130.7868

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zoptarelin doxorubicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14102

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Triethylhexanoin

> <PRODUCTS>
3ce Lip Color 906 Bite It

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