444899
  -OEChem-05302104232D

 54 53  0     0  0  0  0  0  0999 V2000
    3.7320   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 54  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  2  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 22  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  2  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  2  0  0  0  0
 16 48  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  2  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444899

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-icosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-

> <PUBCHEM_IUPAC_INCHIKEY>
YZXBAPSDXZZRGB-DOFZRALJSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
304.240230259

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
304.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.240230259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
