35026232
  -OEChem-05072408272D

 50 50  0     1  0  0  0  0  0999 V2000
   10.2754   -2.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    0.6908    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7063   -2.8106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7553   -2.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5154   -2.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0154   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3244   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2474    1.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0154   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1134    2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121   -3.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5154   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2474    0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1134    3.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -1.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -2.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3814   -0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3814    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9795    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -2.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464   -1.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667   -2.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509   -4.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0354    2.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6368    1.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3255    1.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7240    2.3848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3798   -4.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -3.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784   -0.9128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4595    0.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8580    0.8848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9014    3.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5029    3.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728   -1.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -1.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003   -3.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    0.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183   -1.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -1.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158   -2.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2895    3.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5164    4.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6695    4.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   -0.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805    0.0176    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
  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 12  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 10  2  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  2  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 19  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 43  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
35026232

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACCAAAAACIAqDSCAAAAAAgAAAICAEAAEgIABIAAQAAAAAEgAAIgYOIAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <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)/p-1/b9-7-,10-6+,18-13-/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VHRUMKCAEVRUBK-RCWINWELSA-M

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
315.19601972

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27O3-

> <PUBCHEM_MOLECULAR_WEIGHT>
315.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/C=C\1/[C@H](C=CC1=O)C/C=C\CCCC(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
57.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.19601972

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  6

$$$$