Mrv0541 05061309072D          

 15 17  0  0  0  0            999 V2000
    3.8892    1.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654    0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011    1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671    0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030139

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CCC2C1C1C(CCC2=C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,11-14H,1,6-8H2,2-4H3

> <INCHI_KEY>
HDUMORZKKNOYSS-UHFFFAOYSA-N

> <FORMULA>
C15H22

> <MOLECULAR_WEIGHT>
202.3352

> <EXACT_MASS>
202.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.301652917536263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,2-trimethyl-5-methylidene-1H,1aH,1bH,4H,4aH,5H,6H,7H,7aH-cyclopropa[e]azulene

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.7404843516666677

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.5454

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,2-trimethyl-5-methylidene-1aH,1bH,4H,4aH,6H,7H,7aH-cyclopropa[e]azulene

> <JCHEM_VEBER_RULE>
1

> <NAME>
beta-Spathulene

> <CAS>
53526-64-0

$$$$