71375225
  -OEChem-10051720533D

 39 38  0     0  0  0  0  0  0999 V2000
    1.3535    4.6544   -0.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080   -0.2610    0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -3.2703   -1.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429   -3.5464   -0.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    2.3646    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    1.7034   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    0.2058    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   -0.9072    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    2.4698    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815    1.5602    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    1.5910   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    0.4741   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128   -0.9270   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -2.2988    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -1.6898    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    3.7312   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008    0.6596    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -3.4212   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -3.0923    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    3.3612    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    1.8031    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371    0.7241   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    2.3014   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    0.0314    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    0.1662    2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009   -0.7566   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -0.8476   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    1.7852    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    2.5430    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007   -0.9053   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -1.4768   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -2.3807    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236   -2.4771    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -1.1857    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -1.7621    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    3.7960   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6048    1.6907    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -4.4354    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815   -3.7032    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06912

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WRPMDTWVLJJHMV-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$