5283204
  -OEChem-10261720023D

 55 55  0     1  0  0  0  0  0999 V2000
    0.6765    2.5335    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    2.0900   -1.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    1.3606    0.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    2.6512    1.0354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0628    1.3128    1.0726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1565    3.2593   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    0.4649    2.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482    3.3916   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -0.8150    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    2.4235   -0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    1.0791   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -1.9838    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206   -0.0818   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883   -1.4543   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -2.1587    1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -2.5816   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -3.1800    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353   -3.9478   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   -2.8971   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -1.5233   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563   -1.2724   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    0.0991   -1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    1.2302   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    2.9996    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    0.7545    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    2.7556   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    4.2782   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    0.2736    2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    1.0266    3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    4.3349   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348   -0.7816    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962    2.6159   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    0.9666   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108    0.9878   -2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.8611    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955    0.0342    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991   -0.0350   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060   -1.5696   -2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154   -1.5177   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -2.5499    2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -1.2171    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -2.5076   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -2.4854    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -4.2084    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -4.0884   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -4.0665   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770   -4.7390   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666   -3.7032   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -0.7421   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -1.4287   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495   -2.0410   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -1.3916    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369    0.1901   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    0.2151   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    2.8158   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01603

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C1([H])OC1([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-

> <INCHI_KEY>
DXOYQVHGIODESM-KROJNAHFSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.57674371623242

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
5.649173906

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840930504

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207091543707248

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
98.3583

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$