220
  Mrv0541 02241213042D          

 19 18  0  0  0  0            999 V2000
   -0.9299   -1.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -0.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -1.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06912

> <DATABASE_NAME>
drugbank

> <SMILES>
O=CCCC\C=C(/CC\C=C(/CCC=O)C=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c16-10-3-1-2-6-14(12-18)7-4-8-15(13-19)9-5-11-17/h6,8,10-13H,1-5,7,9H2/b14-6+,15-8+

> <INCHI_KEY>
InChIKey=WRPMDTWVLJJHMV-KHOBFWCSSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.508944603806867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
264.136159128

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H20O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,7E)-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
1.114434436333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
264.3169

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.319415770719868

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.247104147070978

> <JCHEM_PKA_STRONGEST_BASIC>
-4.025904224124281

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
75.47599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,7E)-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06912

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE

$$$$