m57
  Mrv1572012091516072D          

 40 39  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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   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   15.5742   -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
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2939   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5798   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0091   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5808   -7.0358    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
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  4  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB003648

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H64O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-34(37)39-31-32(35)30-38-33(36)28-26-24-22-20-12-10-8-6-4-2/h16-17,32,35H,3-15,18-31H2,1-2H3/b17-16-/t32-/m0/s1

> <INCHI_KEY>
QDIMPDOQYBDBGM-FTIXDTTBSA-N

> <FORMULA>
C34H64O5

> <MOLECULAR_WEIGHT>
552.881

> <EXACT_MASS>
552.475375161

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.18384223892585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(dodecanoyloxy)-2-hydroxypropyl (9Z)-nonadec-9-enoate

> <ALOGPS_LOGP>
9.68

> <JCHEM_LOGP>
11.19660346033333

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
164.2145

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(dodecanoyloxy)-2-hydroxypropyl (9Z)-nonadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
