Mrv0541 02241218122D          

 18 19  0  0  0  0            999 V2000
    0.1351   -4.1355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8495   -3.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640   -4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640   -4.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -5.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -4.9605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2939   -4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -3.7230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5794   -5.3730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2939   -4.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   -3.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -2.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939   -2.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -6.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939   -3.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -5.7855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -3.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  1  6  1  0  0  0  0
  8  1  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  6  0  0  0
  8 16  1  1  0  0  0
  6 17  1  6  0  0  0
  1 18  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB020155

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m1/s1

> <INCHI_KEY>
MUROKQYXIPVTGD-QPSCCSFWSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.49338607401154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-ol

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.6946274139999993

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15042296540789468

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.2765

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,4aS,8aR)-1-isopropyl-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020155

> <GENERIC_NAME>
Chamomillol

$$$$