Mrv1718005011814042D          

 12 12  0  0  0  0            999 V2000
    3.6124   -1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921   -1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -0.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -0.7852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4094   -2.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    0.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -0.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02080

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)CC(=O)C(CC=C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-3-4-7-6(2)8(10)5-9(7)11/h3,8,10H,1,4-5H2,2H3/t8-/m0/s1

> <INCHI_KEY>
KZYVOZABVXLALY-QMMMGPOBSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.193

> <EXACT_MASS>
152.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.678526188079086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-hydroxy-3-methyl-2-(prop-2-en-1-yl)cyclopent-2-en-1-one

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
1.190606587

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.371686172102269

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0736226220089415

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
43.9864

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-hydroxy-3-methyl-2-(prop-2-en-1-yl)cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02080

> <NAME>
M5 (Bioallethrin)

$$$$