Mrv0541 05061309322D          

 18 19  0  0  0  0            999 V2000
   -2.4676    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    4.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    3.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    4.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    2.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -0.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    4.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  2  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030687

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(CC(=O)C=C1CO)C1(C)CCC(C)(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-13(4-6-14(2,18)7-5-13)15(3)9-12(17)8-11(15)10-16/h4,6,8,16,18H,5,7,9-10H2,1-3H3

> <INCHI_KEY>
MKMOUQVTTUPKSO-UHFFFAOYSA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.3334

> <EXACT_MASS>
250.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.595800337977906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl)-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.1805643389999991

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.08408907214941

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.094639669369474

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4498026176194498

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
72.71589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl)-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
FS4 toxin

$$$$