Mrv1652303202019022D          

 29 28  0  0  0  0            999 V2000
    0.6410   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000167

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H60/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)3/h29H,4-28H2,1-3H3

> <INCHI_KEY>
YGCGPCUUTAKOEU-UHFFFAOYSA-N

> <FORMULA>
C29H60

> <MOLECULAR_WEIGHT>
408.7867

> <EXACT_MASS>
408.46950192

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
61.00019113235192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyloctacosane

> <ALOGPS_LOGP>
10.89

> <JCHEM_LOGP>
13.198667618999998

> <ALOGPS_LOGS>
-8.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
135.1788

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyloctacosane

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000167

> <GENERIC_NAME>
2-Methyloctacosane

$$$$