70636960
  -OEChem-05112411302D

 60 60  0     1  0  0  0  0  0999 V2000
    9.0877   -4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6396    4.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -3.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -2.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3665   -2.4407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1755   -1.8529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6755   -3.3917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9845   -2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6755   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4154   -2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723   -2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9075    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9075    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    3.6471    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3328   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9075    4.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695   -1.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6230   -1.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0631   -3.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5509   -2.6928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2945   -1.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6107   -4.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819   -3.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7065   -1.5842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268   -1.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812   -3.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608   -3.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6385   -0.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -1.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326   -2.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399   -4.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784   -0.6629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -3.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -3.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8295    1.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4309    0.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -2.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -2.4702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196    0.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5181    1.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6955    2.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2969    2.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -4.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724   -3.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9856    2.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3841    2.7548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3105    3.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2175    4.6841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3706    4.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    3.6102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6396    4.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6895    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 22  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
 17 46  1  0  0  0  0
 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
 21 54  1  0  0  0  0
 22 24  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>
70636960

> <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)-7-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H36O4/c1-16(21)10-6-2-3-7-11-17-14-15-19(22)18(17)12-8-4-5-9-13-20(23)24/h7,11,16-19,21-22H,2-6,8-10,12-15H2,1H3,(H,23,24)/b11-7+/t16?,17-,18+,19?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LYXHOZXFUAHLCT-ZUMPLFDISA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
340.26135963

> <PUBCHEM_MOLECULAR_FORMULA>
C20H36O4

> <PUBCHEM_MOLECULAR_WEIGHT>
340.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCCC=CC1CCC(C1CCCCCCC(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC/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
22  2  3
5  10  6
6  12  5

$$$$