m165
  Mrv1572012091516102D          

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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
   16.8916   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0351   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3210   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6068   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5483   -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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M  END
> <DATABASE_ID>
M2MDB006931

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCCC1CC1CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H66O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-23-27-35(38)40-30-34(37)31-41-36(39)28-24-21-18-19-22-26-33-29-32(33)25-6-4-2/h12-13,32-34,37H,3-11,14-31H2,1-2H3/b13-12-/t32?,33?,34-/m0/s1

> <INCHI_KEY>
GUTLIJQTNGSSPK-VUHZQVJCSA-N

> <FORMULA>
C36H66O5

> <MOLECULAR_WEIGHT>
578.919

> <EXACT_MASS>
578.491025225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
74.86093809512317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-{[8-(2-butylcyclopropyl)octanoyl]oxy}-2-hydroxypropyl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
9.85

> <JCHEM_LOGP>
11.306915750333332

> <ALOGPS_LOGS>
-7.52

> <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>
171.5095

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[8-(2-butylcyclopropyl)octanoyl]oxy}-2-hydroxypropyl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
