5280884
  -OEChem-05072405332D

 54 54  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
    8.5698    0.7772    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
    8.5698   -2.2228    0.0000 C   0  0  2  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
    8.0698   -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
    8.5698   -1.2228    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
    9.4358    0.2772    0.0000 C   0  0  1  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
    9.4358   -0.7228    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
    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
   11.1679    3.2772    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
    4.9076   -1.8836    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
   12.0339    3.7772    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
    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
    9.1222   -1.9414    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
    8.0328   -0.9128    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
    8.8989   -0.0328    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
    9.9727   -1.0328    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
    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
   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
    4.6548   -3.2766    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
    8.5698    1.3972    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
   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
    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
    2.0000    0.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
 12  2  1  1  0  0  0
  2 46  1  0  0  0  0
  3 24  1  0  0  0  0
  3 54  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  2  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  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 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280884

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgCIAKDSCAAAAAAgAAAICAEAAEgAFBIAAQAAUAAEgAAIEYOIwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UQOQENZZLBSFKO-POPPZSFYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
334.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC1C(C=CC1=O)CC=CCCCC(=O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
12  2  5
5  7  6
6  10  5

$$$$