92874
  -OEChem-10061700213D

 25 26  0     1  0  0  0  0  0999 V2000
    1.3820   -2.4352   -0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985    0.0790   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    1.0479    0.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5761   -1.0382    0.5372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5894    0.0229    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    1.0811    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281    0.0463   -1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942    0.2035   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -1.3346    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -0.0877   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    2.4150   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    2.0454    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596   -1.9424    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -0.0545    2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    0.1137    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -0.7634   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.9834   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -0.1055   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231   -0.6454   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004    0.2418    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    1.1168   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.1647   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    2.9623    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    3.0082   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    2.3231   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  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
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13391

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DCSCXTJOXBUFGB-JGVFFNPUSA-N/SDF?record_type=3d

> <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

$$$$