70637145
  -OEChem-05062413432D

 60 60  0     1  0  0  0  0  0999 V2000
    9.0877   -2.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3716    0.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3665   -0.6307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1755   -0.0429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6755   -1.5817    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9845   -0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6755   -1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4154   -0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723   -0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -0.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415    1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9075    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6396    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    1.4571    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5056    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3716    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695   -0.0183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6230    0.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0631   -1.4847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5509   -0.8828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2945   -0.0937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6107   -2.1983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819   -1.7106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7065    0.2258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    0.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812   -1.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608   -1.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6385    1.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -0.1343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326   -0.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399   -2.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415    2.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -1.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -1.7326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5090    0.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3061    0.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -0.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    1.9321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    1.9321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2411    0.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0381    0.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -2.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724   -2.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0425    1.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2936    3.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8950    2.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6816    2.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9086    3.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0616    3.4941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9086    1.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8795    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
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 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
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70637145

> <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-[(Z)-6-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(1R,5R)-2-hydroxy-5-[(Z)-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-MLBDEOISSA-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

$$$$