Mrv0541 02241208382D          

 15 16  0  0  0  0            999 V2000
   -1.9115    0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    1.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    1.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -1.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -0.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  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 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023354

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C(=O)CCC2CC(=CC12C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11H,4-6H2,1-3H3

> <INCHI_KEY>
JJZRURWGJILXRH-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.222014821519963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-acetyl-3a,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-one

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.2888663546666668

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.532186433926192

> <JCHEM_PKA_STRONGEST_BASIC>
-4.962116449683153

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
59.859899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetyl-3a,4-dimethyl-4,6,7,7a-tetrahydro-1H-inden-5-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Eremopetasinorone A

> <CAS>
182127-76-0

> <SYNONYMS>
Eremopetasinorone B

$$$$