5312529
  -OEChem-05302104272D

 56 55  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
    7.7331   -1.8100    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
    6.8671   -2.3100    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
    6.0010   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -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
   11.1972   -1.8100    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
   12.0632   -2.3100    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
   12.9292   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.6900    0.0000 C   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
    8.2006   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -2.7849    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
    9.8637   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -1.3350    0.0000 H   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
    9.9326   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -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
   11.5957   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -1.3350    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
   12.0632   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3187   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -0.6200    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
   14.3322    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3187    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    2.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 46  1  0  0  0  0
  2 13  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 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  2  0  0  0  0
 12 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312529

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(11Z,14Z,17Z)-icosa-11,14,17-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(11Z,14Z,17Z)-eicosa-11,14,17-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(11<I>Z</I>,14<I>Z</I>,17<I>Z</I>)-icosa-11,14,17-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(11Z,14Z,17Z)-icosa-11,14,17-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(11Z,14Z,17Z)-icosa-11,14,17-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(11Z,14Z,17Z)-eicosa-11,14,17-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/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-

> <PUBCHEM_IUPAC_INCHIKEY>
AHANXAKGNAKFSK-PDBXOOCHSA-N

> <PUBCHEM_XLOGP3>
6.9

> <PUBCHEM_EXACT_MASS>
306.255880323

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
306.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCCCCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=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

$$$$
