Mrv0541 05061310482D          

 28 31  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    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
    3.5724    8.6625    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    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    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
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    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
    2.1434    4.5375    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
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 15  1  1  0  0  0  0
 15 12  2  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  2  0  0  0  0
 21  9  1  0  0  0  0
 22 19  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 10  1  0  0  0  0
 23 22  1  0  0  0  0
 24  4  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 19  2  0  0  0  0
 26 21  2  0  0  0  0
 27 14  1  0  0  0  0
 27 17  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032380

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=O)C2C(C)(C)CCCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O4/c1-15-12-19(25)22-23(2,3)10-5-11-24(22,4)18(15)14-27-17-8-6-16-7-9-21(26)28-20(16)13-17/h6-9,12-13,18,22H,5,10-11,14H2,1-4H3

> <INCHI_KEY>
CKZQOSCRZFMJSZ-UHFFFAOYSA-N

> <FORMULA>
C24H28O4

> <MOLECULAR_WEIGHT>
380.4767

> <EXACT_MASS>
380.198759384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.4295805998757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(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>
4.96

> <JCHEM_LOGP>
4.944468792333334

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.40913979467087

> <JCHEM_PKA_STRONGEST_BASIC>
-4.585188543475129

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
109.79519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(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-(6-Oxo-7-drimen-11-yl)umbelliferone

$$$$