Mrv1652306031608442D          

 23 24  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  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
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  4  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  6  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 19 22  1  1  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044986

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CCCCCCC)CCC([H])(CC1)C1=CC=C(CC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H34/c1-3-5-6-7-8-9-19-12-16-21(17-13-19)20-14-10-18(4-2)11-15-20/h10-11,14-15,19,21H,3-9,12-13,16-17H2,1-2H3/t19-,21?

> <INCHI_KEY>
JPFDYODECHJOKG-JZEGNIGUSA-N

> <FORMULA>
C21H34

> <MOLECULAR_WEIGHT>
286.503

> <EXACT_MASS>
286.266051095

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.1519725764652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-4-(4-heptylcyclohexyl)benzene

> <ALOGPS_LOGP>
8.75

> <JCHEM_LOGP>
8.000656199666667

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
94.04639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.54e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-4-(4-heptylcyclohexyl)benzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-(4-(trans-4-heptylcyclohexyl)phenyl)ethane

$$$$