
 CHEMBL292717

 66 67  0  0  0  0  0  0  0  0999 V2000
   10.2061   -9.4410    1.4021 C   0  0  0  0  0
    9.4537   -8.1616    1.0830 C   0  0  0  0  0
    9.3988   -7.2235    2.2815 C   0  0  0  0  0
    8.6673   -6.0589    1.9061 O   0  0  0  0  0
    8.6018   -5.1163    2.9723 C   0  0  0  0  0
    7.7549   -3.9520    2.5330 C   0  0  0  0  0
    6.3613   -4.0019    2.6700 C   0  0  0  0  0
    5.5719   -2.9286    2.2605 C   0  0  0  0  0
    6.1667   -1.7976    1.7042 C   0  0  0  0  0
    7.5573   -1.7313    1.5438 C   0  0  0  0  0
    8.3432   -2.8177    1.9532 C   0  0  0  0  0
    8.1928   -0.5171    0.9119 C   0  0  0  0  0
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    7.2652   -0.8907   -1.4294 C   0  0  0  0  0
    6.6372   -0.0166   -2.2343 C   0  0  0  0  0
    5.3975   -0.2653   -3.0702 C   0  0  0  0  0
    4.8223   -1.6956   -3.1518 C   0  0  0  0  0
    3.5070   -1.5086   -3.8969 C   0  0  0  0  0
    3.0513   -0.1784   -3.3456 C   0  0  0  0  0
    1.9010    0.2289   -3.4806 O   0  0  0  0  0
    4.1697    0.5578   -2.6208 C   0  0  0  0  0
    4.2820    2.3078   -3.1282 S   0  0  0  0  0
    2.8989    2.9841   -2.1505 C   0  0  0  0  0
    2.7841    4.4917   -2.3754 C   0  0  0  0  0
    1.6189    5.0603   -1.5661 C   0  0  0  0  0
    1.4799    6.8538   -1.8392 S   0  0  0  0  0
    0.0317    7.1749   -0.7889 C   0  0  0  0  0
   -0.3286    8.6378   -0.8317 C   0  0  0  0  0
    0.1176    9.5171   -0.1127 O   0  0  0  0  0
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    4.5149   -2.2182   -1.8591 O   0  0  0  0  0
    9.1882    0.5117   -1.0360 O   0  0  0  0  0
   10.2360  -10.0930    0.5237 H   0  0  0  0  0
    9.7198   -9.9890    2.2155 H   0  0  0  0  0
   11.2370   -9.2258    1.7010 H   0  0  0  0  0
    8.4349   -8.4005    0.7550 H   0  0  0  0  0
    9.9303   -7.6501    0.2382 H   0  0  0  0  0
   10.4125   -6.9390    2.5866 H   0  0  0  0  0
    8.8967   -7.7139    3.1236 H   0  0  0  0  0
    9.6111   -4.7761    3.2334 H   0  0  0  0  0
    8.1618   -5.5808    3.8635 H   0  0  0  0  0
    5.8851   -4.8839    3.0917 H   0  0  0  0  0
    4.4916   -2.9756    2.3678 H   0  0  0  0  0
    5.5350   -0.9739    1.3785 H   0  0  0  0  0
    9.4229   -2.7843    1.8184 H   0  0  0  0  0
    9.1225   -0.2818    1.4481 H   0  0  0  0  0
    7.5565    0.3629    1.0809 H   0  0  0  0  0
    9.1834   -1.4996   -0.7546 H   0  0  0  0  0
    6.8709   -1.8998   -1.3274 H   0  0  0  0  0
    7.0474    0.9871   -2.3388 H   0  0  0  0  0
    5.6693    0.0153   -4.1003 H   0  0  0  0  0
    5.4999   -2.3866   -3.6637 H   0  0  0  0  0
    3.6599   -1.4068   -4.9750 H   0  0  0  0  0
    2.7740   -2.2857   -3.6670 H   0  0  0  0  0
    4.0150    0.4748   -1.5390 H   0  0  0  0  0
    3.0827    2.7763   -1.0911 H   0  0  0  0  0
    1.9651    2.4980   -2.4437 H   0  0  0  0  0
    2.6260    4.6947   -3.4427 H   0  0  0  0  0
    3.7189    4.9836   -2.0764 H   0  0  0  0  0
    1.7761    4.8770   -0.4980 H   0  0  0  0  0
    0.6811    4.5824   -1.8679 H   0  0  0  0  0
    0.2459    6.9056    0.2501 H   0  0  0  0  0
   -0.8254    6.5807   -1.1213 H   0  0  0  0  0
   -1.3151    9.9095   -1.7418 H   0  0  0  0  0
    4.4371   -3.1867   -1.9394 H   0  0  0  0  0
    8.6323    1.2760   -0.8115 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
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 32 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL292717

>  <PubChem CID>
44304009

>  <Formula>
C24H34O6S2

>  <Molecular Weight>
482.650000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCOCC1=CC=CC(=C1)CC(C=CC2C(CC(=O)C2SCCCSCC(=O)O)O)O

>  <Isomeric SMILES>
CCCOCC1=CC=CC(=C1)C[C@@H](/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2SCCCSCC(=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C24H34O6S2/c1-2-9-30-15-18-6-3-5-17(12-18)13-19(25)7-8-20-21(26)14-22(27)24(20)32-11-4-10-31-16-23(28)29/h3,5-8,12,19-21,24-26H,2,4,9-11,13-16H2,1H3,(H,28,29)/b8-7+/t19-,20+,21-,24-/m1/s1

>  <InChI Key>
FIQXCPHRXZECRQ-OOGOAWJDSA-N

