70636886
  -OEChem-04262421032D

 60 60  0     1  0  0  0  0  0999 V2000
    9.0877   -3.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -3.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3665   -2.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1755   -1.4479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6755   -2.9867    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9845   -2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6755   -2.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4154   -1.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723   -2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415    0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415    1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9075    1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9075    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    3.0521    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6396    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695   -1.4233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6230   -1.1664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0631   -2.8897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5509   -2.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2945   -1.4987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6107   -3.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819   -3.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7065   -1.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268   -1.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812   -2.9432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608   -2.7775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6385   -0.1379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -1.5393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326   -1.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399   -4.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784   -0.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -3.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -3.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8295    1.6347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4309    0.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -1.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -2.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196    0.9695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5181    1.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6955    3.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2969    2.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -3.6634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724   -3.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3105    3.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2411    2.0772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0381    2.0772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1956    3.5891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3105    4.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 39  1  0  0  0  0
  2 21  1  0  0  0  0
  2 59  1  0  0  0  0
  3 23  1  0  0  0  0
  3 60  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  6  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  1  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 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
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 11 35  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
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 24 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70636886

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAEBIAAQAAQAAEgAAIAAOIyOCOgAAAAAAAAAAAAAAAAAAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(1R,5R)-2-hydroxy-5-[(E)-6-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(1R,5R)-2-hydroxy-5-[(E)-6-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(1<I>R</I>,5<I>R</I>)-2-hydroxy-5-[(<I>E</I>)-6-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_NAME>
7-[(1R,5R)-2-hydroxy-5-[(E)-6-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(1R,5R)-2-oxidanyl-5-[(E)-6-oxidanyloct-1-enyl]cyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(1R,5R)-2-hydroxy-5-[(E)-6-hydroxyoct-1-enyl]cyclopentyl]enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H36O4/c1-2-17(21)11-7-5-6-10-16-14-15-19(22)18(16)12-8-3-4-9-13-20(23)24/h6,10,16-19,21-22H,2-5,7-9,11-15H2,1H3,(H,23,24)/b10-6+/t16-,17?,18+,19?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XHDGSSVNPCFFSK-XAMAQERESA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
340.26135963

> <PUBCHEM_MOLECULAR_FORMULA>
C20H36O4

> <PUBCHEM_MOLECULAR_WEIGHT>
340.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CCCC=CC1CCC(C1CCCCCCC(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CCC/C=C/[C@H]1CCC([C@@H]1CCCCCCC(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.26135963

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  3
21  2  3
5  10  6
6  12  5

$$$$