7450
  Mrv1652304062013012D          

 30 30  0  0  0  0            999 V2000
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347    2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096097

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3

> <INCHI_KEY>
UNEATYXSUBPPKP-UHFFFAOYSA-N

> <FORMULA>
C12H18

> <MOLECULAR_WEIGHT>
162.2713

> <EXACT_MASS>
162.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.700556203839618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(propan-2-yl)benzene

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
4.463264117333334

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
54.4396

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-diisopropylbenzene

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0096097

> <GENERIC_NAME>
1,3-Diisopropylbenzene

$$$$