Mrv1572004221603592D          

 13 14  0  0  1  0            999 V2000
    2.4183    1.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    0.8915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1808   -0.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0058   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -1.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    1.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683   -1.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13391

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@]([H])(C(=O)C=C1C)C2(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+/m0/s1

> <INCHI_KEY>
DCSCXTJOXBUFGB-JGVFFNPUSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.366910514586692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S)-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_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.843767813525115

> <JCHEM_PKA_STRONGEST_BASIC>
-4.725266923599422

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.3663

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levoverbenone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13391

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Levoverbenone

$$$$