Mrv1909 02212018512D          

 11 10  0  0  0  0            999 V2000
    1.8627    1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122    0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372    0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497   -0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872   -0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    2.6371    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  9 10  2  0  0  0  0
  2 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15619

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)CC\C=C\C=C\C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-3-4-5-6-7-8-9-10(2)11/h3-7H,1,8-9H2,2H3/b5-4+,7-6+

> <INCHI_KEY>
YYXSUQQUWMLOOB-YTXTXJHMSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.519161863897974e-13

> <JCHEM_AVERAGE_POLARIZABILITY>
18.552163638684547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E,7E)-deca-5,7,9-trien-2-one

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.446396345666667

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.59874397684903

> <JCHEM_PKA_STRONGEST_BASIC>
-7.277827597202317

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.705000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,7E)-deca-5,7,9-trien-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15619

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5Z,7E,9)-decatrien-2-one

$$$$