Mrv0541 05061308472D          

 18 19  0  0  0  0            999 V2000
    2.4530    5.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    4.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    4.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    5.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    5.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    3.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423    1.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    6.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    2.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 17 12  2  0  0  0  0
 18 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029770

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=O)C(=CC1=O)C1(C)CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-9-5-13(18)11(6-12(9)17)15(4)8-10(16)7-14(15,2)3/h5-6H,7-8H2,1-4H3

> <INCHI_KEY>
ZDVNWZXSNSTHPK-UHFFFAOYSA-N

> <FORMULA>
C15H18O3

> <MOLECULAR_WEIGHT>
246.3016

> <EXACT_MASS>
246.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.23961491096957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-5-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.6801095896666673

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.711814028948144

> <JCHEM_PKA_STRONGEST_BASIC>
-7.280429431945706

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
70.4326

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Enokipodin B

> <CAS>
306951-08-6

$$$$