Mrv0541 02241221192D          

 10 11  0  0  0  0            999 V2000
   -0.7662    0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668   -0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB006371

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCC2CC1C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
XOKSLPVRUOBDEW-UHFFFAOYSA-N

> <FORMULA>
C10H18

> <MOLECULAR_WEIGHT>
138.2499

> <EXACT_MASS>
138.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.83218349698363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6-trimethylbicyclo[3.1.1]heptane

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.207240927666667

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.8723

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pinane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB006371

> <GENERIC_NAME>
cis-Pinane

$$$$