Mrv0541 02241221342D          

 15 16  0  0  1  0            999 V2000
    3.1690    1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.7214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1569    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.9488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3526   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.6180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7076    0.2070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9230    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.8729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6680   -1.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -2.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   -1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  1  0  0  0
  5 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025848

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)[C@@H]1CC[C@H](C)[C@@H]2CC[C@H](C)[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H28/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-15H,5-9H2,1-4H3/t11-,12-,13+,14-,15-/m0/s1

> <INCHI_KEY>
QAQCPAHQVOKALN-RMEBNNNOSA-N

> <FORMULA>
C15H28

> <MOLECULAR_WEIGHT>
208.3828

> <EXACT_MASS>
208.219100896

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.374870095531126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-(propan-2-yl)-decahydroazulene

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
5.259506660333333

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.8984

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guaiane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Guaiane

$$$$