Mrv0541 05061310482D          

 29 32  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 14  1  1  0  0  0  0
 14 11  2  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  2  0  0  0  0
 20  9  1  0  0  0  0
 21  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24  4  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25 18  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 13  1  0  0  0  0
 28 16  1  0  0  0  0
 29 19  1  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032379

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=O)C2C(C)(C)C(O)CCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3

> <INCHI_KEY>
HIQLOIOGTRDMIW-UHFFFAOYSA-N

> <FORMULA>
C24H28O5

> <MOLECULAR_WEIGHT>
396.4761

> <EXACT_MASS>
396.193674006

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.30901128207455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.7136577253333334

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.42714003999707

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.69351398682316

> <JCHEM_PKA_STRONGEST_BASIC>
-2.932814723260048

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
111.31069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone

$$$$