Mrv1652307312018382D          

 21 20  0  0  1  0            999 V2000
   -6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0677   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6401   -2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -2.7474    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
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  1  0  0  0
 18  6  1  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  1  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000249

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](C)(CC)CCC[C@]([H])(C)CCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H40/c1-5-7-8-9-10-11-12-13-15-19(4)17-14-16-18(3)6-2/h18-19H,5-17H2,1-4H3/t18-,19+/m0/s1

> <INCHI_KEY>
WMISHWDRQHFGPU-RBUKOAKNSA-N

> <FORMULA>
C19H40

> <MOLECULAR_WEIGHT>
268.529

> <EXACT_MASS>
268.313001288

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80079477130724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,7R)-3,7-dimethylheptadecane

> <ALOGPS_LOGP>
9.29

> <JCHEM_LOGP>
8.595431400333332

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
89.11639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.95e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,7R)-3,7-dimethylheptadecane

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000249

> <GENERIC_NAME>
3,7-Dimethyl-heptadecane

$$$$