
 CHEMBL292964

 62 63  0  0  0  0  0  0  0  0999 V2000
    3.1584   -1.6315    6.7693 C   0  0  0  0  0
    3.3340   -1.0538    5.4837 O   0  0  0  0  0
    4.3543   -0.0600    5.4921 C   0  0  0  0  0
    4.4537    0.5400    4.1146 C   0  0  0  0  0
    3.7337    1.6960    3.7882 C   0  0  0  0  0
    3.8241    2.2486    2.5108 C   0  0  0  0  0
    4.6253    1.6455    1.5419 C   0  0  0  0  0
    5.3340    0.4746    1.8381 C   0  0  0  0  0
    5.2406   -0.0713    3.1274 C   0  0  0  0  0
    6.1579   -0.2151    0.7770 C   0  0  0  0  0
    5.4817   -1.4678    0.1849 C   0  0  0  0  0
    4.2897   -1.1478   -0.6896 C   0  0  0  0  0
    4.0215   -1.6624   -1.9029 C   0  0  0  0  0
    2.8219   -1.3479   -2.7667 C   0  0  0  0  0
    1.6043   -2.2478   -2.4919 C   0  0  0  0  0
    0.4887   -1.6215   -3.3189 C   0  0  0  0  0
    0.8662   -0.1606   -3.2959 C   0  0  0  0  0
    0.1365    0.7238   -3.7296 O   0  0  0  0  0
    2.2443    0.0851   -2.7027 C   0  0  0  0  0
    3.0886    1.0756   -3.5118 C   0  0  0  0  0
    2.6529    2.5290   -3.3153 C   0  0  0  0  0
    3.7532    3.6199   -4.2794 S   0  0  0  0  0
    2.8437    5.1836   -4.0750 C   0  0  0  0  0
    3.4766    6.2683   -4.9422 C   0  0  0  0  0
    2.7481    7.5962   -4.7712 C   0  0  0  0  0
    3.3672    8.6489   -5.6433 C   0  0  0  0  0
    4.3086    9.3651   -5.3505 O   0  0  0  0  0
    2.7952    8.7198   -6.8594 O   0  0  0  0  0
    1.2146   -2.2123   -1.1207 O   0  0  0  0  0
    6.4510   -2.1997   -0.5672 O   0  0  0  0  0
    2.3708   -2.3870    6.7036 H   0  0  0  0  0
    2.8515   -0.8702    7.4932 H   0  0  0  0  0
    4.0813   -2.1168    7.1014 H   0  0  0  0  0
    5.3139   -0.5092    5.7760 H   0  0  0  0  0
    4.1169    0.7189    6.2270 H   0  0  0  0  0
    3.0930    2.1690    4.5290 H   0  0  0  0  0
    3.2625    3.1472    2.2690 H   0  0  0  0  0
    4.6792    2.0879    0.5496 H   0  0  0  0  0
    5.7779   -0.9876    3.3673 H   0  0  0  0  0
    7.1264   -0.4949    1.2139 H   0  0  0  0  0
    6.4117    0.4906   -0.0258 H   0  0  0  0  0
    5.1453   -2.1267    0.9935 H   0  0  0  0  0
    3.5722   -0.4661   -0.2366 H   0  0  0  0  0
    4.7063   -2.3996   -2.3230 H   0  0  0  0  0
    3.1385   -1.5317   -3.8055 H   0  0  0  0  0
    1.7749   -3.2921   -2.7732 H   0  0  0  0  0
    0.5185   -1.9663   -4.3564 H   0  0  0  0  0
   -0.5006   -1.7643   -2.8774 H   0  0  0  0  0
    2.1042    0.4260   -1.6711 H   0  0  0  0  0
    3.0304    0.8181   -4.5779 H   0  0  0  0  0
    4.1391    0.9737   -3.2105 H   0  0  0  0  0
    2.7166    2.8088   -2.2589 H   0  0  0  0  0
    1.6274    2.6822   -3.6587 H   0  0  0  0  0
    2.8721    5.4724   -3.0194 H   0  0  0  0  0
    1.7999    5.0335   -4.3695 H   0  0  0  0  0
    3.4477    5.9729   -5.9994 H   0  0  0  0  0
    4.5344    6.4007   -4.6797 H   0  0  0  0  0
    2.7976    7.9443   -3.7332 H   0  0  0  0  0
    1.6847    7.5038   -5.0201 H   0  0  0  0  0
    3.3065    9.4148   -7.3247 H   0  0  0  0  0
    1.9335   -2.6185   -0.6017 H   0  0  0  0  0
    6.7624   -1.6098   -1.2749 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 30  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 29  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
 30 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL292964

>  <PubChem CID>
9824353

>  <Formula>
C23H32O6S

>  <Molecular Weight>
436.563000

>  <IUPAC Name>
4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COCC1=CC=CC(=C1)CC(C=CC2C(CC(=O)C2CCSCCCC(=O)O)O)O

>  <Isomeric SMILES>
COCC1=CC=CC(=C1)C[C@@H](/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2CCSCCCC(=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C23H32O6S/c1-29-15-17-5-2-4-16(12-17)13-18(24)7-8-19-20(22(26)14-21(19)25)9-11-30-10-3-6-23(27)28/h2,4-5,7-8,12,18-21,24-25H,3,6,9-11,13-15H2,1H3,(H,27,28)/b8-7+/t18-,19-,20-,21-/m1/s1

>  <InChI Key>
ORSJUPRAHPZYRL-XHTUOEPPSA-N

