16061133
  -OEChem-04252407222D

 55 55  0     1  0  0  0  0  0999 V2000
    6.5010   -3.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8671   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -3.7280    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -3.7280    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -2.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685   -2.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -3.7470    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7470    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.1360   -2.9370    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.3871   -1.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9885   -1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9370    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.6772   -1.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0757   -1.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2531    0.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8546   -0.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5432   -0.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9417    0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4370    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.9512    1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7112    1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1830    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    1.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  ISO  8  24   2  25   2  30   2  31   2  32   2  35   2  44   2  48   2
M  END
> <PUBCHEM_COMPOUND_CID>
16061133

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQACQAAEwAAIAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z)-5,6,8,9-tetradeuterio-10-[2,3-dideuterio-3-[(Z)-2,3-dideuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z)-5,6,8,9-tetradeuterio-10-[2,3-dideuterio-3-[(Z)-2,3-dideuteriooct-2-enyl]-2-oxiranyl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>Z</I>)-5,6,8,9-tetradeuterio-10-[2,3-dideuterio-3-[(<I>Z</I>)-2,3-dideuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z)-5,6,8,9-tetradeuterio-10-[2,3-dideuterio-3-[(Z)-2,3-dideuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z)-5,6,8,9-tetradeuterio-10-[2,3-dideuterio-3-[(Z)-2,3-dideuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z)-5,6,8,9-tetradeuterio-10-[2,3-dideuterio-3-[(Z)-2,3-dideuteriooct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-/i6D,8D,9D,10D,12D,13D,18D,19D

> <PUBCHEM_IUPAC_INCHIKEY>
DXOYQVHGIODESM-CXNOEZBLSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
328.28535885

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
328.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]/C(=C(\[2H])/CC1(C(O1)([2H])C/C(=C(/[2H])\C/C(=C(/[2H])\CCCC(=O)O)/[2H])/[2H])[2H])/CCCCC

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.28535885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
8

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  24  3
5  25  3

$$$$