Mrv0541 05061309402D          

 11 10  0  0  0  0            999 V2000
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  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  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030805

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C11H24/c1-4-6-7-8-9-10-11(3)5-2/h11H,4-10H2,1-3H3

> <INCHI_KEY>
JJRUZTXRDDMYGM-UHFFFAOYSA-N

> <FORMULA>
C11H24

> <MOLECULAR_WEIGHT>
156.3083

> <EXACT_MASS>
156.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.319279273083374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyldecane

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
5.196431649000001

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
52.3608

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decane, 3-methyl-

> <JCHEM_VEBER_RULE>
1

> <NAME>
xi-3-Methyldecane

$$$$