Mrv0541 05031420382D          

 19 18  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  4  0  0  0
  7  4  1  0  0  0  0
  8  4  1  4  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06912

> <DATABASE_NAME>
drugbank

> <SMILES>
O=CCCCC=C(CCC=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

> <INCHI_KEY>
WRPMDTWVLJJHMV-UHFFFAOYSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.3169

> <EXACT_MASS>
264.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.089015627394773e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
29.069900460560746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
1.114434436333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.90359426269859

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.155868297783694

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0259042241242815

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
75.47599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06912

> <DRUG_GROUPS>
experimental

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

$$$$