60053067
  -OEChem-04262419192D

 59 58  0     1  0  0  0  0  0999 V2000
    6.3301    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1550    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
   10.6603    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.1550    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
    4.1996    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    4.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -3.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 39  1  0  0  0  0
  2 25  1  0  0  0  0
  2 59  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  2  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  2  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  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 51  1  0  0  0  0
 19 54  1  0  0  0  0
 20 25  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  2  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  2  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60053067

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEgAAIkAOAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z,7Z,10Z,13Z,15E,17R)-17-hydroxydocosa-4,7,10,13,15-pentaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,7Z,10Z,13Z,15E,17R)-17-hydroxydocosa-4,7,10,13,15-pentaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>,7<I>Z</I>,10<I>Z</I>,13<I>Z</I>,15<I>E</I>,17<I>R</I>)-17-hydroxydocosa-4,7,10,13,15-pentaenoic acid

> <PUBCHEM_IUPAC_NAME>
(4Z,7Z,10Z,13Z,15E,17R)-17-hydroxydocosa-4,7,10,13,15-pentaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z,7Z,10Z,13Z,15E,17R)-17-oxidanyldocosa-4,7,10,13,15-pentaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,7Z,10Z,13Z,15E,17R)-17-hydroxydocosa-4,7,10,13,15-pentaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H34O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h5-8,11-14,16,19,21,23H,2-4,9-10,15,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,19-16+/t21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FIGZGSKWTDIPGX-YUSKHDGSSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
346.25079494

> <PUBCHEM_MOLECULAR_FORMULA>
C22H34O3

> <PUBCHEM_MOLECULAR_WEIGHT>
346.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@H](/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.25079494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <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>
7  1  6

$$$$