m172
  Mrv1572012091516112D          

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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
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M  END
> <DATABASE_ID>
M2MDB006934

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCC1CC1CCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H74O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-23-27-31-39(42)44-34-38(41)35-45-40(43)32-28-24-20-19-22-26-30-37-33-36(37)29-25-21-8-6-4-2/h13-14,36-38,41H,3-12,15-35H2,1-2H3/b14-13-/t36?,37?,38-/m0/s1

> <INCHI_KEY>
SCRRDEKVXGMJSZ-RTNLBGRGSA-N

> <FORMULA>
C40H74O5

> <MOLECULAR_WEIGHT>
635.027

> <EXACT_MASS>
634.553625483

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
83.62263284417175

> <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 (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.39

> <JCHEM_LOGP>
13.085190410333333

> <ALOGPS_LOGS>
-7.70

> <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>
189.9135

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
