m186
  Mrv1572012091516192D          

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   12.7177   -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>
M2MDB006942

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(O)(COC(=O)CCCCCCCCCC1CC1CCCCCC)COC(=O)CCCCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H76O5/c1-3-5-7-19-25-35-31-37(35)27-21-15-11-9-13-17-23-29-40(43)45-33-39(42)34-46-41(44)30-24-18-14-10-12-16-22-28-38-32-36(38)26-20-8-6-4-2/h35-39,42H,3-34H2,1-2H3

> <INCHI_KEY>
GLMIOWNWWSBKSW-UHFFFAOYSA-N

> <FORMULA>
C41H76O5

> <MOLECULAR_WEIGHT>
649.054

> <EXACT_MASS>
648.569275547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.9577819801759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-hydroxypropyl 10-(2-hexylcyclopropyl)decanoate

> <ALOGPS_LOGP>
10.23

> <JCHEM_LOGP>
13.112855692

> <ALOGPS_LOGS>
-7.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
191.49089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.70e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-hydroxypropyl 10-(2-hexylcyclopropyl)decanoate

> <JCHEM_VEBER_RULE>
0

$$$$
