5494436
  -OEChem-05302104272D

 50 49  0     0  0  0  0  0  0999 V2000
    2.5369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1813    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7963    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9494    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 42  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 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  2  0  0  0  0
 12 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5494436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIABIAAQAAQAAEgAAIgAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(11E,13E,15Z)-octadeca-11,13,15-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(11E,13E,15Z)-octadeca-11,13,15-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(11<I>E</I>,13<I>E</I>,15<I>Z</I>)-octadeca-11,13,15-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(11E,13E,15Z)-octadeca-11,13,15-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(11E,13E,15Z)-octadeca-11,13,15-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(11E,13E,15Z)-octadeca-11,13,15-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+

> <PUBCHEM_IUPAC_INCHIKEY>
ZSXWVPXJLXTOQQ-ZRGCPWHVSA-N

> <PUBCHEM_XLOGP3>
6.4

> <PUBCHEM_EXACT_MASS>
278.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
278.4

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.224580195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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

$$$$
