Mrv0541 02241208292D          

 23 25  0  0  0  0            999 V2000
    1.0718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162   -2.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -2.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032234

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1C(=O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,16,18,21-22H,6-8H2,1-5H3

> <INCHI_KEY>
BXNFTNLOFARFOZ-UHFFFAOYSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.468431390164774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,10-dihydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-one

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.615097803333333

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.794473683806082

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.855298766185783

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8190091538687883

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
91.71319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,10-dihydroxy-2-isopropyl-4b,8,8-trimethyl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Trilobinone

> <CAS>
128741-29-7

$$$$