5280934
  -OEChem-11232513092D

 50 49  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
    6.8671   -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
    6.0010   -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
    5.1350   -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
    4.2690   -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
    3.4030   -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
   11.1972   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.1900    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
    9.4651    2.1900    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
    6.4685   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -1.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -1.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851    0.6074    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
   11.7341    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    1.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    1.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    2.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 43  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 12  2  0  0  0  0
 10 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  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 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  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>
5280934

> <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>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>Z</I>,12<I>Z</I>,15<I>Z</I>)-octadeca-9,12,15-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-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/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-

> <PUBCHEM_IUPAC_INCHIKEY>
DTOSIQBPPRVQHS-PDBXOOCHSA-N

> <PUBCHEM_XLOGP3>
5.9

> <PUBCHEM_EXACT_MASS>
278.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
278.4

> <PUBCHEM_SMILES>
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
CCC=CCC=CCC=CCCCCCCCC(=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

$$$$
