Mrv0541 05061312052D          

 23 25  0  0  0  0            999 V2000
    4.5375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310   -0.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  8  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19  3  1  0  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 20  7  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB020556

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C=O)C1CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-12(2)13-8-14-15(9-16(13)22)20(4)7-5-6-19(3,11-21)18(20)10-17(14)23/h8-9,11-12,18,22H,5-7,10H2,1-4H3

> <INCHI_KEY>
WWTJTTLCNJCBCJ-UHFFFAOYSA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.4186

> <EXACT_MASS>
314.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.906195471727536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbaldehyde

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.142207800333333

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.244059955724627

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.193506692872122

> <JCHEM_PKA_STRONGEST_BASIC>
-6.688697366507079

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
91.28599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020556

> <GENERIC_NAME>
12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al

$$$$