131769803
  -OEChem-05302104332D

 57 56  0     1  0  0  0  0  0999 V2000
    8.9282   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157   -0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142    0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 46  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  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 15  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 16  2  0  0  0  0
 10 37  1  0  0  0  0
 11 12  2  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  2  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  2  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  2  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131769803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
408

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgIFAAAAQAAUAAAwAAIkAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z,6E,8E,12Z,15Z,18Z)-docosa-3,6,8,12,15,18-hexaen-10-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z,6E,8E,12Z,15Z,18Z)-10-docosa-3,6,8,12,15,18-hexaenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>Z</I>,6<I>E</I>,8<I>E</I>,12<I>Z</I>,15<I>Z</I>,18<I>Z</I>)-docosa-3,6,8,12,15,18-hexaen-10-ol

> <PUBCHEM_IUPAC_NAME>
(3Z,6E,8E,12Z,15Z,18Z)-docosa-3,6,8,12,15,18-hexaen-10-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z,6E,8E,12Z,15Z,18Z)-docosa-3,6,8,12,15,18-hexaen-10-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z,6E,8E,12Z,15Z,18Z)-docosa-3,6,8,12,15,18-hexaen-10-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H34O/c1-3-5-7-9-11-12-13-15-17-19-21-22(23)20-18-16-14-10-8-6-4-2/h6-9,12-14,16-20,22-23H,3-5,10-11,15,21H2,1-2H3/b8-6-,9-7-,13-12-,16-14+,19-17-,20-18+

> <PUBCHEM_IUPAC_INCHIKEY>
WLJSEUMCVZZUTN-LZSWNSAASA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
314.260965704

> <PUBCHEM_MOLECULAR_FORMULA>
C22H34O

> <PUBCHEM_MOLECULAR_WEIGHT>
314.5

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.260965704

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
3  1  3

$$$$
