Mrv0541 05061309072D          

 16 18  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
    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
    2.9571   -1.1955    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
    1.8225    1.2176    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
    4.4142   -0.4407    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
    3.5671    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
    3.6460   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254   -1.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015304

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)C2CCC(=C)C3CCC(C)(O)C3C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3

> <INCHI_KEY>
FRMCCTDTYSRUBE-UHFFFAOYSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.71525816597714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,7-trimethyl-4-methylidene-decahydro-1H-cyclopropa[e]azulen-7-ol

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.8308566080000004

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.93392097088224

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6407029673361072

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.3775

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spathulenol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015304

> <GENERIC_NAME>
Spathulenol

$$$$