5497181
  -OEChem-05302104272D

 60 59  0     0  0  0  0  0  0999 V2000
    2.5369   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 60  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 16  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 15  2  0  0  0  0
 12 43  1  0  0  0  0
 13 18  2  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 17 20  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  2  0  0  0  0
 20 54  1  0  0  0  0
 21 24  2  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5497181

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(7<I>Z</I>,10<I>Z</I>,13<I>Z</I>,16<I>Z</I>)-docosa-7,10,13,16-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-

> <PUBCHEM_IUPAC_INCHIKEY>
TWSWSIQAPQLDBP-DOFZRALJSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
332.271530387

> <PUBCHEM_MOLECULAR_FORMULA>
C22H36O2

> <PUBCHEM_MOLECULAR_WEIGHT>
332.5

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.271530387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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

$$$$
