9548882
  -OEChem-04242420382D

 55 55  0     1  0  0  0  0  0999 V2000
    7.3935   -3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2413   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813    1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -3.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723   -2.1307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4813   -1.5429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9813   -3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2903   -2.1307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9813   -3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813   -0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473    0.9571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2839   -2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2133    1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2133    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0794    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -2.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0794    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9454    4.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5753   -1.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0337   -1.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689   -2.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3873   -1.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9165   -3.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5877   -3.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326   -1.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9443   -0.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -3.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -2.8725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6457   -4.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7021   -2.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -1.6343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -1.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8842   -0.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8104    0.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -3.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724   -3.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4254    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239    1.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0013    3.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028    2.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2914    2.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6899    3.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813    2.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8673    4.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4688    3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2554    3.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4823    4.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354    4.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 35  1  0  0  0  0
  9  2  1  6  0  0  0
  2 36  1  0  0  0  0
 16  3  1  1  0  0  0
  3 49  1  0  0  0  0
  4 21  1  0  0  0  0
  4 55  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  1  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9548882

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAFwAAIEAPIyOCOgAAAAAAAAAAAAAAAAAAAAIQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(1<I>S</I>,2<I>R</I>,3<I>R</I>,5<I>S</I>)-3,5-dihydroxy-2-[(<I>E</I>,3<I>S</I>)-3-hydroxyoct-1-enyl]cyclopentyl]pentanoic acid

> <PUBCHEM_IUPAC_NAME>
5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(1S,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XHHYJZGDOMKLEE-RLDLTEIJSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
328.22497412

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32O5

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC1C(CC(C1CCCCC(=O)O)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.22497412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
8  1  6
9  2  6
16  3  5
6  11  5
7  12  5

$$$$