45934466
  -OEChem-04292400352D

 56 55  0     0  0  0  0  0  0999 V2000
    5.1350    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    3.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    3.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    4.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    4.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 56  1  0  0  0  0
  2 23  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 23  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  2  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  2  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  2  0  0  0  0
 13 41  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45934466

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABAAAQAAQAAEgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z,7Z,10Z,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,7Z,10Z,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>,7<I>Z</I>,10<I>Z</I>,13<I>E</I>,16<I>Z</I>,19<I>Z</I>)-docosa-4,7,10,13,16,19-hexaenoic acid

> <PUBCHEM_IUPAC_NAME>
(4Z,7Z,10Z,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z,7Z,10Z,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,7Z,10Z,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9+,13-12-,16-15-,19-18-

> <PUBCHEM_IUPAC_INCHIKEY>
MBMBGCFOFBJSGT-MRQLBRKVSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
328.240230259

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
328.5

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.240230259

> <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>
6

> <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

$$$$
