Mrv0541 05061310022D          

 19 20  0  0  0  0            999 V2000
    0.2005   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -1.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  2  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016981

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CC(OC(C)=O)C=C(C)C2CC(CC12)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h6,12,15-17H,7-9H2,1-5H3

> <INCHI_KEY>
UAVFEMBKDRODDE-UHFFFAOYSA-N

> <FORMULA>
C17H26O2

> <MOLECULAR_WEIGHT>
262.3871

> <EXACT_MASS>
262.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.443334440253125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dimethyl-2-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
3.6150042163333325

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013291014425019

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
78.9988

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8-dimethyl-2-(propan-2-ylidene)-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016981

> <GENERIC_NAME>
Vetiveryl acetate

$$$$