Mrv0541 09031314412D          

 11 11  0  0  0  0            999 V2000
   -0.0669    2.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    2.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -0.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01189

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=C)C1=CCC(CO)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h5,9,11H,1,3-4,6-7H2,2H3

> <INCHI_KEY>
HBYMEORZYADIJJ-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.493585480844978e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
18.562742985889468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(prop-1-en-2-yl)cyclohex-3-en-1-yl]methanol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.8610877650000002

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.740688265313782

> <JCHEM_PKA_STRONGEST_BASIC>
-1.600022952751751

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.332

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01189

> <NAME>
Perillyl acid

$$$$