52921972
  -OEChem-04192414122D

 51 51  0     1  0  0  0  0  0999 V2000
    6.8923   -4.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    3.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    3.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1711   -2.7239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801   -2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801   -3.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669   -1.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -1.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769   -3.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891   -2.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4801   -3.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258   -2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801   -1.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1141   -0.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    0.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1141    0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820    2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820    3.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327   -3.1623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111   -1.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315   -2.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -1.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806   -2.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -1.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -1.1828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -0.4880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453    0.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058   -3.6904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3788   -2.5323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8446   -4.1765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651   -3.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -0.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -0.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171   -0.8261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772   -0.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    0.9064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    1.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    0.6486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375    0.9716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360    0.2813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586    1.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    2.4465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6510    0.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7715    2.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700    1.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    4.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  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 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 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  END
> <PUBCHEM_COMPOUND_CID>
52921972

> <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>
AAADceB4MAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSAgAACCAAAAgCIAqDSCAAAAAAgAAAICAEAAEgIABIAAQAAQAAEgAAIgYOIAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E,7Z)-7-[(5R)-4-keto-5-[(Z)-oct-2-enyl]cyclopent-2-en-1-ylidene]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/h6-7,9-10,12,15-16,18H,2-5,8,11,13-14H2,1H3,(H,22,23)/b9-7+,10-6-,17-12-/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YSKQXUAGHQCEPJ-UDELYLQQSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
316.20384475

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
316.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC1C(=CC=CCCCC(=O)O)C=CC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C[C@@H]1/C(=C\C=C\CCCC(=O)O)/C=CC1=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  6

$$$$