Mrv1533007151515392D          

 19 21  0  0  0  0            999 V2000
    0.3611   -0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -1.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    1.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    1.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029760

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)C2CCC1(C)C(C2)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-16(2)13-9-10-17(16,3)14(11-13)19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3

> <INCHI_KEY>
FLOISDYCXINJOB-UHFFFAOYSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.361

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.82718114293805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl benzoate

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.4847577329999995

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.899314360738902

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
75.13629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl benzoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB029760

> <GENERIC_NAME>
1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate

$$$$