5385589
  -OEChem-04202409592D

 50 49  0     0  0  0  0  0  0999 V2000
    2.5369   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7394    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1379    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3153    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9167    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7033    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0833    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 50  1  0  0  0  0
  2 11  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 15  2  0  0  0  0
 10 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  2  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5385589

> <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>
(9E,11E,13Z)-octadeca-9,11,13-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(9E,11E,13Z)-octadeca-9,11,13-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>E</I>,11<I>E</I>,13<I>Z</I>)-octadeca-9,11,13-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(9E,11E,13Z)-octadeca-9,11,13-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9E,11E,13Z)-octadeca-9,11,13-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9E,11E,13Z)-octadeca-9,11,13-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/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9+

> <PUBCHEM_IUPAC_INCHIKEY>
CUXYLFPMQMFGPL-WJTNUVGISA-N

> <PUBCHEM_XLOGP3>
6.4

> <PUBCHEM_EXACT_MASS>
278.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
278.4

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

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

$$$$