5312557
  -OEChem-05302104272D

 62 61  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
    8.5991   -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
    7.7331   -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
    6.8671   -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
    6.0010   -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
    5.1350   -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
    4.2690   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -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
   14.6613   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.6900    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
    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
    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
    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
    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
    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
   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
    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
   11.6647   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -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
   13.3278   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -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
   13.7953   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643   -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
   16.0643    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3732    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7532    2.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 52  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  2  0  0  0  0
 14 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  2  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  2  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312557

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(13Z,16Z,19Z)-docosa-13,16,19-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(13Z,16Z,19Z)-docosa-13,16,19-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(13<I>Z</I>,16<I>Z</I>,19<I>Z</I>)-docosa-13,16,19-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(13Z,16Z,19Z)-docosa-13,16,19-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(13Z,16Z,19Z)-docosa-13,16,19-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(13Z,16Z,19Z)-docosa-13,16,19-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-

> <PUBCHEM_IUPAC_INCHIKEY>
WBBQTNCISCKUMU-PDBXOOCHSA-N

> <PUBCHEM_XLOGP3>
8

> <PUBCHEM_EXACT_MASS>
334.287180451

> <PUBCHEM_MOLECULAR_FORMULA>
C22H38O2

> <PUBCHEM_MOLECULAR_WEIGHT>
334.5

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.287180451

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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

$$$$
