40467924
  -OEChem-04162417212D

 51 51  0     1  0  0  0  0  0999 V2000
   10.3299   -2.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -0.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7608   -2.8106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8097   -2.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5698   -2.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0698   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3788   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3018    1.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0698   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -3.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1679    2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5698   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3018    0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1679    3.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076   -1.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155   -2.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4358   -0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4358    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0339    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224   -3.2490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008   -1.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211   -2.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -4.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0898    2.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6912    1.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4342   -4.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955   -3.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3799    1.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    2.3848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0328   -0.9128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5139    0.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    0.8848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9558    3.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5573    3.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272   -1.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -1.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548   -3.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9727   -1.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8989    0.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -1.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702   -2.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682   -0.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    0.0176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3439    3.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5708    4.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7239    4.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8824    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  1  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 11  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 12  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 30  1  0  0  0  0
 11 17  2  0  0  0  0
 11 31  1  0  0  0  0
 12 15  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 19  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 22  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 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  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  END
> <PUBCHEM_COMPOUND_CID>
40467924

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-7-[(1R,5Z)-4-keto-5-[(E)-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-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VHRUMKCAEVRUBK-OBODGCLQSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
316.20384475

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
316.4

> <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>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.20384475

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  5

$$$$