Mrv0541 05061309212D          

 22 23  0  0  0  0            999 V2000
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    1.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18  4  1  0  0  0  0
 18  7  1  0  0  0  0
 18 13  1  0  0  0  0
 19  5  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  6  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015776

> <DATABASE_NAME>
foodb

> <SMILES>
CC(O)(CCC1C(C)(O)CCC2C(C)(C)CCCC12C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3

> <INCHI_KEY>
XVULBTBTFGYVRC-UHFFFAOYSA-N

> <FORMULA>
C20H36O2

> <MOLECULAR_WEIGHT>
308.4986

> <EXACT_MASS>
308.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.634800117646094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.336858188999999

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.25447004442595

> <JCHEM_PKA_STRONGEST_BASIC>
-0.41309209120422763

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
92.98289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sclareol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015776

> <GENERIC_NAME>
Sclareol

$$$$