53394641
  -OEChem-04252405072D

 55 55  0     1  0  0  0  0  0999 V2000
   12.5632   -1.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   -1.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1254    0.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632   -1.0855    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.0632   -1.0855    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9292   -0.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613   -0.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5273   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3933   -0.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2594   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1254   -0.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5016   -1.5239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6248   -1.5239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3278   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5307   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953   -1.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1288   -1.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9258   -1.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -1.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -1.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7919   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9948   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.6224    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.4515    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -0.1224    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.5790    0.9515    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.1224    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.0485    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    0.3776    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.7130    1.4515    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   17.8608   -1.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6579   -1.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7245    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.8776    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.9515    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   20.5284   -0.7755    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  3  0  0  0
  8 30  1  0  0  0  0
  9 11  2  3  0  0  0
  9 31  1  0  0  0  0
 10 12  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
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 20  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  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 19  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  3  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  ISO  8  40   2  41   2  42   2  43   2  44   2  45   2  48   2  49   2
M  ISO  3  52   2  53   2  54   2
M  END
> <PUBCHEM_COMPOUND_CID>
53394641

> <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>
7-[3-(7,7,8,8,9,9,10,10,11,11,11-undecadeuterioundeca-2,5-dienyl)oxiran-2-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-[3-(7,7,8,8,9,9,10,10,11,11,11-undecadeuterioundeca-2,5-dienyl)-2-oxiranyl]-5-heptenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[3-(7,7,8,8,9,9,10,10,11,11,11-undecadeuterioundeca-2,5-dienyl)oxiran-2-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_NAME>
7-[3-(7,7,8,8,9,9,10,10,11,11,11-undecadeuterioundeca-2,5-dienyl)oxiran-2-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[3-(7,7,8,8,9,9,10,10,11,11,11-undecadeuterioundeca-2,5-dienyl)oxiran-2-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[3-(7,7,8,8,9,9,10,10,11,11,11-undecadeuterioundeca-2,5-dienyl)oxiran-2-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/i1D3,2D2,3D2,4D2,5D2

> <PUBCHEM_IUPAC_INCHIKEY>
DBWQSCSXHFNTMO-GILSBCIXSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
331.30418908

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
331.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C=CCC=CCC1C(O1)CC=CCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.30418908

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
11

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  19  1
4  6  3
5  7  3
8  10  1
9  11  1

$$$$