9794112
  Mrv1652304062013022D          

 36 36  0  0  0  0            999 V2000
    2.4751    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002    1.5672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    0.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    1.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    2.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    0.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578    0.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    1.0403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    2.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    2.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    1.9578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -0.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -0.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -2.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -2.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 31  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096107

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H22/c1-13(2,3)11-14(4,5)12-9-7-6-8-10-12/h6-10H,11H2,1-5H3

> <INCHI_KEY>
CQMDBLRKZWOZIW-UHFFFAOYSA-N

> <FORMULA>
C14H22

> <MOLECULAR_WEIGHT>
190.3245

> <EXACT_MASS>
190.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
23.910269754198815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,4,4-trimethylpentan-2-yl)benzene

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
4.994505633

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
62.949600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,4,4-trimethylpentan-2-yl)benzene

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0096107

> <GENERIC_NAME>
2-Methyl-2-phenyl-undecane

$$$$