Mrv0541 08211411172D          
  Mrv2104 06072104272D          

 17 19  0  0  1  0            999 V2000
    2.8102    0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166   -1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802    0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410    1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659    1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809   -0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963   -0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255   -1.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    0.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000931

> <DATABASE_NAME>
phytohub

> <SMILES>
CC12CCCC(C)(CO)C3C(CCC13)C2C=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-14(9-17)6-3-7-15(2)11-5-4-10(13(11)14)12(15)8-16/h8,10-13,17H,3-7,9H2,1-2H3

> <INCHI_KEY>
LKZRUFUJHRFLEY-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.542635611346534e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
27.06566959172094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(hydroxymethyl)-3,7-dimethyltricyclo[5.4.0.0^{2,9}]undecane-8-carbaldehyde

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.003075675666667

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.6923778816723

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.375088419004076

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1837533092353658

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.38499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxymethyl)-3,7-dimethyltricyclo[5.4.0.0^{2,9}]undecane-8-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$