6986
  -OEChem-11232011203D

 29 29  0     1  0  0  0  0  0999 V2000
   -0.3834    2.3268   -0.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267   -0.0336   -0.6707 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0872   -1.1637   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999   -0.1273   -0.0368 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2804   -1.4101   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -0.4318    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    1.0014    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    1.2005   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944   -0.3827    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    0.7126    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -1.6921    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    0.2351   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870   -0.8752   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -2.0976   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    0.1815   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -1.7935    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -2.1898   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -0.6487    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    1.9386    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    0.7944    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708   -0.7006    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -1.1656    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.5240    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312    1.0382    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    0.3989    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    1.5781    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -1.6052   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296   -1.8757    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   -2.5839    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15920

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1CCC(C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
NFLGAXVYCFJBMK-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.019270853863638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-2-(propan-2-yl)cyclohexan-1-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
3.0497874006666668

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.420780675838816

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.5201

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menthone

> <JCHEM_VEBER_RULE>
1

$$$$