5312531
  -OEChem-05302104272D

 56 55  0     0  0  0  0  0  0999 V2000
    4.5981   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -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 56  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  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  2  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 20  2  0  0  0  0
 16 48  1  0  0  0  0
 17 22  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  2  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-,13-12-,16-15-

> <PUBCHEM_IUPAC_INCHIKEY>
UNSRRHDPHVZAHH-YOILPLPUSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
306.255880323

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
306.5

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.255880323

> <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>
3

> <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

$$$$
