Mrv0541 02241215472D          

 12 14  0  0  0  0            999 V2000
   -0.9104   -0.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -0.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283   -0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    0.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571   -0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    0.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030471

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C1(C)C2CC3C(C2)C13C

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O/c1-6(12)10(2)7-4-8-9(5-7)11(8,10)3/h7-9H,4-5H2,1-3H3

> <INCHI_KEY>
OTAKYGLQNSNZRX-UHFFFAOYSA-N

> <FORMULA>
C11H16O

> <MOLECULAR_WEIGHT>
164.2441

> <EXACT_MASS>
164.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.94538505598174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}ethan-1-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
1.962762033

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.232669488200663

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4214710302579565

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.1601

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}ethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
Santalone

> <CAS>
59300-51-5

$$$$