Mrv1572004251601432D          

 35 36  0  0  0  0            999 V2000
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    1.1864   -0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6687   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005742

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(CC=C)C=C1.CC1(C)C2CCC(C)(C2)C1=O.[H]\C(C)=C(\[H])C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O.2C10H12O/c1-9(2)7-4-5-10(3,6-7)8(9)11;2*1-3-4-9-5-7-10(11-2)8-6-9/h7H,4-6H2,1-3H3;3-8H,1-2H3;3,5-8H,1,4H2,2H3/b;4-3+;

> <INCHI_KEY>
OBHSPPLZGYJDIK-ITDJAWRYSA-N

> <FORMULA>
C30H40O3

> <MOLECULAR_WEIGHT>
448.647

> <EXACT_MASS>
448.297745148

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
17.460515467221374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,3-trimethylbicyclo[2.2.1]heptan-2-one; 1-methoxy-4-(prop-2-en-1-yl)benzene; 1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.9389116129999997

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.822404266999745

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
47.881000000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anethole; fenchone; tarragon

> <JCHEM_VEBER_RULE>
1

> <NAME>
FENNEL, SWEET, OIL (FOENICULUM VULGARE MILL. VAR. DULCE (D.C.) ALEF.)

> <CAS>
8006-84-6

$$$$