Mrv1652307312018382D          

 22 21  0  0  1  0            999 V2000
   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8151    4.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.1599    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
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  3  1  1  0  0  0
 19  6  1  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  1  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 19 21  1  6  0  0  0
 20 22  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000250

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H42/c1-5-7-8-9-10-11-12-13-14-15-16-20(4)18-17-19(3)6-2/h19-20H,5-18H2,1-4H3/t19-,20-/m0/s1

> <INCHI_KEY>
FDWLWHCXNVXAOA-PMACEKPBSA-N

> <FORMULA>
C20H42

> <MOLECULAR_WEIGHT>
282.556

> <EXACT_MASS>
282.328651352

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
40.90853246218756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.54

> <JCHEM_LOGP>
9.040000065333334

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
93.71739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000250

> <GENERIC_NAME>
3,6-Dimethyl-octadecane

$$$$