57370003
  -OEChem-05052419022D

 51 51  0     1  0  0  0  0  0999 V2000
   11.7276   -1.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -4.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -2.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1586   -2.0846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2075   -1.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9676   -1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4676   -3.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7766   -2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4676   -3.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644   -2.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6996    2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5656    3.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9676   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6996    1.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133   -2.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5656    4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8336    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -3.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8336    1.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -4.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    4.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -3.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201   -2.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4986   -1.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7189   -1.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1031   -3.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4876    3.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0890    2.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8320   -3.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -3.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7777    2.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1762    3.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4306   -0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9117    0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    1.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553   -2.3441    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.1850   -3.2656    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.3844   -1.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3536    4.5858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9551    3.8955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -3.0132    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.4419   -3.9347    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.3705   -0.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2967    1.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -4.6905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724   -4.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7417    3.9663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9686    4.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1217    5.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3116    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  3  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  3  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  3  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>
57370003

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,3,4,4-tetradeuterio-7-[(1S)-4-keto-5-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)/t17-/m0/s1/i8D2,11D2

> <PUBCHEM_IUPAC_INCHIKEY>
VHRUMKCAEVRUBK-LXIAKPLASA-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=CC[C@H]1C=CC(=O)C1=CC=CCCCCC

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  1
18  20  1
4  5  6
6  13  1

$$$$