Mrv0541 02241218592D          

 15 17  0  0  0  0            999 V2000
   -1.0665    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   -1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013531

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCCC1(C)C2CC3C(C2)C13C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3

> <INCHI_KEY>
KWFJIXPIFLVMPM-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.38698963616168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7-dimethyl-7-(4-methylpent-3-en-1-yl)tricyclo[2.2.1.0²,⁶]heptane

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.101158186333333

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.6944

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-dimethyl-7-(4-methylpent-3-en-1-yl)tricyclo[2.2.1.0²,⁶]heptane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013531

> <GENERIC_NAME>
alpha-Santalene

$$$$