m4
  Mrv1572012091516272D          

 44 44  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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   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
   19.8591   -5.3710    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
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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
   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
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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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   10.4374   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  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
 10 11  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006939

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(COC(=O)CCCCCCCCCC1CC1CCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H70O5/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-29-37(40)42-32-36(39)33-43-38(41)30-26-22-19-16-17-20-24-28-35-31-34(35)27-23-8-6-4-2/h11-12,34-36,39H,3-10,13-33H2,1-2H3/b12-11-/t34?,35?,36-/m1/s1

> <INCHI_KEY>
XUWXUPHUKGCWTH-HLULIINISA-N

> <FORMULA>
C38H70O5

> <MOLECULAR_WEIGHT>
606.973

> <EXACT_MASS>
606.522325354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
78.99452463387237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-hydroxypropyl (9Z)-hexadec-9-enoate

> <ALOGPS_LOGP>
10.15

> <JCHEM_LOGP>
12.196053080333332

> <ALOGPS_LOGS>
-7.64

> <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>
180.71149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-hydroxypropyl (9Z)-hexadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24822

> <GENERIC_NAME>
DG(19:0cycv8c/16:1(9Z)/0:0)

$$$$