Mrv1909 11232016202D          

 11 11  0  0  0  0            999 V2000
    0.3361   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    1.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739   -1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15920

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15920

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Menthone

> <SYNONYMS>
DL-Menthone; Menthone G

$$$$