Mrv1652307312018372D          

 19 20  0  0  1  0            999 V2000
    2.2027    0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193    3.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.8742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9566    2.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1906    2.5444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7413    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    2.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    0.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    3.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104    2.4520    0.0000 H   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
 10  1  1  6  0  0  0
 10  5  1  0  0  0  0
 11  2  1  6  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 12 15  1  1  0  0  0
 16 15  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 12 19  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000079

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@]1(C)CCC2=C1C[C@]([H])(CC[C@]2([H])C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12-/m0/s1

> <INCHI_KEY>
TWVJWDMOZJXUID-SRVKXCTJSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.372

> <EXACT_MASS>
222.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.665960523779365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3S,5S,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
3.417108399333333

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.369380173649528

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8876331120456963

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.2409

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3S,5S,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000079

> <GENERIC_NAME>
Guaiol

$$$$