Limonene 8,9-diol
  Mrv1572001071617212D          

 12 12  0  0  0  0            999 V2000
    2.8857   -3.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607   -3.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -3.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -2.4465    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
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01190

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CCC(CC1)C(C)(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-8-3-5-9(6-4-8)10(2,12)7-11/h3,9,11-12H,4-7H2,1-2H3

> <INCHI_KEY>
ZJALAEQNHJQSTN-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.028276555430327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methylcyclohex-3-en-1-yl)propane-1,2-diol

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.1273875409999996

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.37727116331218

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.865555775118555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0717693617306594

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
50.005599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methylcyclohex-3-en-1-yl)propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01190

> <NAME>
Uroterpenol

$$$$