Mrv0541 02241219552D          

 16 17  0  0  0  0            999 V2000
   -2.8286   -0.4419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5430   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -2.0920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1141   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -0.8545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3996   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  6  0  0  0
  5 15  2  0  0  0  0
  1 16  1  1  0  0  0
  4 16  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB015653

> <DATABASE_NAME>
foodb

> <SMILES>
C\C(CO)=C\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1

> <INCHI_KEY>
OJYKYCDSGQGTRJ-GQYWAMEOSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.21036724476403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.238538235000001

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.644023469944937

> <JCHEM_PKA_STRONGEST_BASIC>
-2.079704134246084

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.2271

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-santalol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015653

> <GENERIC_NAME>
beta-Santalol

$$$$