10473088
  -OEChem-10051722593D

 55 54  0     1  0  0  0  0  0999 V2000
    3.6511   -3.6151    0.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332    3.7067    0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2840   -1.7546    0.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3179    2.3649    1.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    0.9228   -0.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668   -1.4210    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287   -0.6994    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -2.6331    0.2846 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8310    0.4999    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -2.4164   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    2.4498   -0.2154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0759   -1.2843    0.8678 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9150    1.2595    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835    0.1450    1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    2.0948   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -2.1526   -1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    2.5272   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5746    1.1535    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073   -1.3950   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    2.0083   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -2.0356   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    1.8174    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    1.8922   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355   -1.6589    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -1.7759   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   -0.7066    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -1.7524    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042   -0.3621   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562   -1.4007    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423   -3.0959    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334    0.1635    2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020    1.1924    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -2.4574   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883    1.7016    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -1.9406    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1557    0.1471    2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441    0.4450    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.8524   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231    1.1382   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -3.8234    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -2.0087   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    3.2404   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6090    1.2681    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460   -1.2443   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    1.7131   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    2.9717   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    1.2652   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -2.1564    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    1.1395    0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297    2.5906   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780   -1.8059    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -1.6379   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    3.8951    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9832   -1.7059    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0207    2.8515    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 40  1  0  0  0  0
  2 11  1  0  0  0  0
  2 53  1  0  0  0  0
  3 12  1  0  0  0  0
  3 54  1  0  0  0  0
  4 13  1  0  0  0  0
  4 55  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  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  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  2  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 17 22  2  0  0  0  0
 17 42  1  0  0  0  0
 18 23  2  0  0  0  0
 18 43  1  0  0  0  0
 19 24  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13105

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@H](O)\C=C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1

> <INCHI_KEY>
AOPOCGPBAIARAV-OTBJXLELSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.455

> <EXACT_MASS>
350.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.09134292915246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
2.5328159533333334

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.606923475356155

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6463452057547805

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1142068120274042

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
105.61710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
resolvin E1

> <JCHEM_VEBER_RULE>
0

$$$$