Mrv0541 02241219092D          

 12 13  0  0  0  0            999 V2000
   -0.7148   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    1.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001291

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)C2CC1C(CCO)=CC2

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3

> <INCHI_KEY>
ROKSAUSPJGWCSM-UHFFFAOYSA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.26

> <EXACT_MASS>
166.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.17461742428023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}ethan-1-ol

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
1.8095514946666666

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.989000185661215

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9288113187917846

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
51.252

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}ethanol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001291

> <GENERIC_NAME>
Nopol

$$$$