Mrv1909 12032018462D          

 11 12  0  0  0  0            999 V2000
   -1.1411   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5090    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  1  0  0  0
  8  2  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15977

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1

> <INCHI_KEY>
DCSCXTJOXBUFGB-SFYZADRCSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.882456290439399e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
17.353981554735554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.2381560493333343

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.41880680494523

> <JCHEM_PKA_STRONGEST_BASIC>
-4.725266923599422

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.366299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
verbenone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15977

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Verbenone

$$$$