Mrv0541 02241220452D          

 16 18  0  0  1  0            999 V2000
    1.7746    0.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -0.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -1.5236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3673   -1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -1.0904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7208   -1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241    0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 15  1  6  0  0  0
  5 16  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB007819

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@H]1CCC2(O)C(C)(C)C3CC[C@@]2(C)C1C3

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

> <INCHI_KEY>
GGHMUJBZYLPWFD-DUNKBJDJSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.731404307646002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.0³,⁸]undecan-3-ol

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.5033453626666664

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.2907522675014106

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.21849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
patchoulol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB007819

> <GENERIC_NAME>
Patchouli alcohol

$$$$