Mrv1652309272007332D          

 17 18  0  0  0  0            999 V2000
 9999.2657 9998.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.405610000.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.119210000.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.818110001.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.993110001.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.553310001.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.265710001.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.553210000.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.838710000.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8387 9999.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5532 9998.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.978610000.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264110000.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.2641 9999.3649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9786 9998.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6931 9999.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.693110000.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8  6  2  0  0  0  0
 17  2  1  6  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13  7  1  1  0  0  0
 14  1  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB003839

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12C[C@@H](CC[C@@]1(C)CCCC2=C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1

> <INCHI_KEY>
BOPIMTNSYWYZOC-VNHYZAJKSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.555752134156428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-decahydronaphthalen-2-yl]propan-2-ol

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.5317279180000005

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.317402205556792

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9103682752894587

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
68.3615

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-eudesmol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003839

> <GENERIC_NAME>
beta-Eudesmol

$$$$