Mrv0541 03191306012D          

  9  9  0  0  0  0            999 V2000
   -0.4714   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -0.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806   -0.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025179

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1CCC(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h5H,2-4H2,1H3

> <INCHI_KEY>
RRVYBPVLSILURP-UHFFFAOYSA-N

> <FORMULA>
C7H10O2

> <MOLECULAR_WEIGHT>
126.1531

> <EXACT_MASS>
126.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.245727166843773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethylcyclopentane-1,2-dione

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.8758315456666668

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.165608593266672

> <JCHEM_PKA_STRONGEST_BASIC>
-8.581874346773601

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
33.566900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethylcyclopentane-1,2-dione

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Ethyl-1,2-cyclopentanedione

$$$$