Mrv1572004191604392D          

 18 18  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015759

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3

> <INCHI_KEY>
GUFMBISUSZUUCB-UHFFFAOYSA-N

> <FORMULA>
C18H30

> <MOLECULAR_WEIGHT>
246.438

> <EXACT_MASS>
246.234750966

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.295630258298246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-tri-tert-butylbenzene

> <ALOGPS_LOGP>
7.17

> <JCHEM_LOGP>
6.608414628000001

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
82.05569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-tri-tert-butylbenzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,3,5-Tri-tert-butylbenzene

> <CAS>
1460-02-2

$$$$