70629077
  -OEChem-05052411362D

 58 58  0     1  0  0  0  0  0999 V2000
   11.3459   -2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236   -1.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8538    3.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5858    3.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5858   -2.2959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7768   -2.8837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3948   -2.8837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0858   -3.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858   -3.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5858   -1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258   -2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4518   -0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   -2.9348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4518    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -3.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -3.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5858    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -3.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5858    1.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7198    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7198    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382   -2.0144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3384   -3.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4918   -2.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794   -3.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1506   -4.4513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0210   -4.4513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6923   -3.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3738   -0.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9752   -1.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -1.9682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8066   -2.9895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9888   -1.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2115   -3.8502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419   -2.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973   -4.1513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8770   -3.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9888    0.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284   -2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -2.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9752    0.8118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3738    0.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -4.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828   -4.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340   -1.7650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1964    1.5965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7979    2.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -3.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -3.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1092    2.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077    1.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -3.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -4.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -4.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8538    4.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 35  1  0  0  0  0
  2 14  1  0  0  0  0
  2 48  1  0  0  0  0
  3 24  1  0  0  0  0
  3 58  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  1  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70629077

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAEgAAIEAOIwKAOgAAAAAAAAAAAAAAAAAAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid

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

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

> <PUBCHEM_IUPAC_NAME>
(Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-7-[(1R,2S,5R)-2-oxidanyl-5-[(E)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,16-19,21-22H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17?,18+,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YRFLKMLJQWGIIZ-AZMZYXIVSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
338.24570956

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
338.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC1CCC(C1CC=CCCCC(=O)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.24570956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7  1  5
14  2  3
5  10  5
6  11  6

$$$$