Mrv1652309272007342D          

 18 19  0  0  0  0            999 V2000
 9998.915410001.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.200910001.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.630010001.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.769010000.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627910000.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.914810000.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.200310000.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.629310000.1369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.340410000.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3404 9998.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0549 9999.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.054910000.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6291 9998.5982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1995 9999.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6301 9999.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.3977 9998.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4416 9998.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9147 9998.8991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  4  1  0  0  0  0
  6  1  1  1  0  0  0
  9  8  1  0  0  0  0
  8  5  1  1  0  0  0
 15 13  1  6  0  0  0
 18 17  1  6  0  0  0
 14 18  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  1  0  0  0
  7 14  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015571

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12C=C(C)CC[C@@]1([H])[C@@](C)(O)CC[C@H]2C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1

> <INCHI_KEY>
LHYHMMRYTDARSZ-XQLPTFJDSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.894833586774684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,4aR,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.538719954

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5880059181230378

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.43049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,4aR,8aR)-4-isopropyl-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015571

> <GENERIC_NAME>
Cedrelanol

$$$$