Mrv1652306242018322D          

 17 16  0  0  1  0            999 V2000
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4322    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  1  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  1  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 14 16  1  6  0  0  0
 15 17  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB006143

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](C)(CC)CC[C@@]([H])(C)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C15H32/c1-5-7-8-9-10-11-15(4)13-12-14(3)6-2/h14-15H,5-13H2,1-4H3/t14-,15-/m0/s1

> <INCHI_KEY>
CZZOBJTWKAKCID-GJZGRUSLSA-N

> <FORMULA>
C15H32

> <MOLECULAR_WEIGHT>
212.421

> <EXACT_MASS>
212.25040103

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
30.337197527591066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S)-3,6-dimethyltridecane

> <ALOGPS_LOGP>
8.09

> <JCHEM_LOGP>
6.817156740333333

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
70.71239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S)-3,6-dimethyltridecane

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB006143

> <GENERIC_NAME>
Sorbitol

$$$$