5280933
  -OEChem-09111517482D

 50 49  0     0  0  0  0  0  0999 V2000
    2.5369    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 50  1  0  0  0  0
  2 20  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  7  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  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  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  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 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 20  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  2  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280933

> <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>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z,9Z,12Z)-octadeca-6,9,12-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/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-

> <PUBCHEM_IUPAC_INCHIKEY>
VZCCETWTMQHEPK-QNEBEIHSSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
278.22458

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
278.4296

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.22458

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
