Mrv1572004221603582D          

 17 16  0  0  0  0            999 V2000
    1.5691    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    5.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288501

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C)=C(\[H])/C(/[H])=C(\[H])CCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-5,13H,6-12H2,1H3/b3-2+,5-4+

> <INCHI_KEY>
CSWBSLXBXRFNST-MQQKCMAXSA-N

> <FORMULA>
C12H22O

> <MOLECULAR_WEIGHT>
182.307

> <EXACT_MASS>
182.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.615182266675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E,10E)-dodeca-8,10-dien-1-ol

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
3.6380279526666652

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942821831572

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594097308703

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
61.1761

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
codlemone

> <JCHEM_VEBER_RULE>
1

> <NP-MRD_ID>
NP0288501

> <GENERIC_NAME>
codlemone

$$$$