Mrv0541 05061309092D          

 16 18  0  0  0  0            999 V2000
    3.2917    2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373    3.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626    1.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030172

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=COC2=C1C1=C(CCC(C)=C1)C(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h6-8H,4-5H2,1-3H3

> <INCHI_KEY>
JSWOSPDHAFLJHZ-UHFFFAOYSA-N

> <FORMULA>
C15H16O

> <MOLECULAR_WEIGHT>
212.2869

> <EXACT_MASS>
212.120115134

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.19553110917998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5,8-trimethyl-6H,7H-naphtho[2,1-b]furan

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.575605816333334

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.301654392607455

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
67.8623

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5,8-trimethyl-6H,7H-naphtho[2,1-b]furan

> <JCHEM_VEBER_RULE>
1

> <NAME>
Pyrocurzerenone

> <CAS>
20013-75-6

$$$$