Mrv0541 02241223342D          

 10 11  0  0  0  0            999 V2000
   -0.7136    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026239

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C12CC1C(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3

> <INCHI_KEY>
GJYKUZUTZNTBEC-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.155206870157002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hex-2-ene

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
2.845319271

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
44.9889

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thujene

> <JCHEM_VEBER_RULE>
1

> <NAME>
beta-Thujene

$$$$