Mrv1652309272007352D          

 11 12  0  0  1  0            999 V2000
    2.1600   -1.5380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8742   -1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -3.1872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4458   -2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -1.9509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3366   -2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -1.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471   -1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  1  0  0  0
  1 11  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB014581

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1

> <INCHI_KEY>
DTGKSKDOIYIVQL-MRTMQBJTSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.432285265348497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
1.9894578843333337

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.60482336496175

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7846502601657298

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.314299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014581

> <GENERIC_NAME>
(-)-Isoborneol

$$$$