Linalool (trans-8-hydroxy-)
  Mrv2104 06072104182D          
  Mrv0541 01101311072D          
 14 13  0  0  0  0            999 V2000
    1.5268    1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    2.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    2.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    1.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -1.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    2.6698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -2.1401    0.0000 H   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
  4  3  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000055

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]OC\C(C)=C\CCC(C)(O[H])C=C

> <INCHI_IDENTIFIER>
InChI=1/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+

> <INCHI_KEY>
NSMIMJYEKVSYMT-RMKNXTFCNA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.663316755112168e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
20.246831190528354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2,6-dimethylocta-2,7-diene-1,6-diol

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.3667212959999993

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.45938795806991

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.644023096128976

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2856637071402215

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
51.9813

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-8-hydroxylinalool

> <JCHEM_VEBER_RULE>
0

$$$$