16061109
  -OEChem-05142412292D

 51 51  0     1  0  0  0  0  0999 V2000
    9.5867   -2.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    1.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -0.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0176   -2.8106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0666   -2.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266   -2.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6356   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3266   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    1.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6927    2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645   -1.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724   -2.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6927    3.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9606   -0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9606    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5587    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    0.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9206   -2.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576   -1.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780   -2.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9622   -4.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6146    2.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160    1.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6911   -4.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523   -3.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9047    1.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3032    2.3848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3636   -0.9128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0387    0.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4372    0.8848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -2.0125    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.7709   -1.7546    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -3.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806    3.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821    3.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501   -1.0343    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.5630   -0.7765    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.4237   -1.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    0.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    0.0944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    0.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    3.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0956    4.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2487    4.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 23  1  0  0  0  0
  2 51  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 30  1  0  0  0  0
 10 16  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 14 20  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 22  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  ISO  4  37   2  38   2  42   2  43   2
M  END
> <PUBCHEM_COMPOUND_CID>
16061109

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSAgAACCAAAAgCIAqDSCAAAAAAgAAAICAEAAEgIABIAAQAAQAAEgAAIgYOIAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3,3,4,4-tetradeuterio-7-[(1S,5E)-5-[(Z)-oct-2-enylidene]-4-oxo-cyclopent-2-en-1-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3,3,4,4-tetradeuterio-7-[(1S,5E)-5-[(Z)-oct-2-enylidene]-4-oxo-1-cyclopent-2-enyl]-5-heptenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-3,3,4,4-tetradeuterio-7-[(1<I>S</I>,5<I>E</I>)-5-[(<I>Z</I>)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-3,3,4,4-tetradeuterio-7-[(1S,5E)-5-[(Z)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3,3,4,4-tetradeuterio-7-[(1S,5E)-5-[(Z)-oct-2-enylidene]-4-oxidanylidene-cyclopent-2-en-1-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3,3,4,4-tetradeuterio-7-[(1S,5E)-4-keto-5-[(Z)-oct-2-enylidene]cyclopent-2-en-1-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6-,18-13+/t17-/m0/s1/i8D2,11D2

> <PUBCHEM_IUPAC_INCHIKEY>
VHRUMKCAEVRUBK-IYZFCGLQSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
320.22895173

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
320.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])(CC(=O)O)C([2H])([2H])/C=C\C[C@H]\1C=CC(=O)/C1=C/C=C\CCCCC

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.22895173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  6

$$$$