m113
  Mrv1572012091516082D          

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   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4318   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4058   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006913

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC1CC1CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H72O5/c1-3-5-7-9-10-11-12-13-14-15-16-21-25-29-37(40)42-32-36(39)33-43-38(41)30-26-22-18-17-20-24-28-35-31-34(35)27-23-19-8-6-4-2/h34-36,39H,3-33H2,1-2H3/t34?,35?,36-/m0/s1

> <INCHI_KEY>
NYDHJJQKEHCXTA-ONHAVXAHSA-N

> <FORMULA>
C38H72O5

> <MOLECULAR_WEIGHT>
608.989

> <EXACT_MASS>
608.537975418

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
80.93540864872095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-{[9-(2-heptylcyclopropyl)nonanoyl]oxy}-2-hydroxypropyl hexadecanoate

> <ALOGPS_LOGP>
10.22

> <JCHEM_LOGP>
12.557974736999999

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
179.5949

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[9-(2-heptylcyclopropyl)nonanoyl]oxy}-2-hydroxypropyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
