m187
  Mrv1572012091516192D          

 38 38  0  0  1  0            999 V2000
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   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8601   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1460   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   12.0036   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2894   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5753   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006943

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H60O5/c1-3-5-7-9-10-15-19-23-31(34)36-26-30(33)27-37-32(35)24-20-16-12-11-14-18-22-29-25-28(29)21-17-13-8-6-4-2/h28-30,33H,3-27H2,1-2H3/t28?,29?,30-/m1/s1

> <INCHI_KEY>
BEVUAYDOUNCODZ-QGVFFIPKSA-N

> <FORMULA>
C32H60O5

> <MOLECULAR_WEIGHT>
524.827

> <EXACT_MASS>
524.444075032

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
68.21848564795705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.26

> <JCHEM_LOGP>
9.890562747

> <ALOGPS_LOGS>
-7.26

> <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>
151.9889

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24826

> <GENERIC_NAME>
DG(19:0cycw8c/10:0/0:0)

$$$$