5283120
  -OEChem-05302104262D

 65 65  0     1  0  0  0  0  0999 V2000
    9.1313   -3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9791   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2191    1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037   -0.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    1.3707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4100   -2.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2191   -1.5429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7190   -3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7191   -3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0281   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4590   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2191   -0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7158   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851    0.9571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9511    1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7648   -2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5569   -1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8171    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058   -0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8171    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979    0.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6832    4.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3130   -1.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715   -1.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0005   -3.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -3.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3255   -3.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7500   -1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704   -1.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821   -0.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8447   -3.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3834   -4.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6220   -0.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5481    0.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1632    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5617    1.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3040   -2.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7391    3.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3405    2.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1765   -1.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432   -0.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0292    2.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4277    3.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862   -0.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195   -1.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2191    2.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6051    4.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2065    3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0175    0.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4842    0.6975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9932    3.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2201    4.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3732    4.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    1.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    1.6581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    1.0658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    2.6795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662    3.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 38  1  0  0  0  0
  2 11  2  0  0  0  0
 16  3  1  1  0  0  0
  3 52  1  0  0  0  0
  4 26  2  0  0  0  0
  5 28  1  0  0  0  0
  5 65  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 60  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  1  0  0  0
  8 30  1  0  0  0  0
  9 10  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
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
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 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
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 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283120

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADRThgAYCAALAAgCIAKFSEAAAAAAgAAAICIEIAAgCFBYAgQAEUAAEtgCYEAOayKAOgAAAAAAAAAAAAAAAAAAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-N-(2-hydroxyethyl)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-cyclopentyl]hept-5-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-N-(2-hydroxyethyl)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]-5-heptenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-<I>N</I>-(2-hydroxyethyl)-7-[(1<I>R</I>,2<I>R</I>,5<I>S</I>)-5-hydroxy-2-[(<I>E</I>,3<I>S</I>)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enamide

> <PUBCHEM_IUPAC_NAME>
(Z)-N-(2-hydroxyethyl)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-N-(2-hydroxyethyl)-7-[(1R,2R,5S)-5-oxidanyl-3-oxidanylidene-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-N-(2-hydroxyethyl)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-keto-cyclopentyl]hept-5-enamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-20,24-26H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KEYDJKSQFDUAGF-YIRKRNQHSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
395.26717328

> <PUBCHEM_MOLECULAR_FORMULA>
C22H37NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)NCCO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)NCCO)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.26717328

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
9  1  6
16  3  5
7  12  6
8  13  5

$$$$
