
 CHEMBL64072

 63 64  0  0  0  0  0  0  0  0999 V2000
    3.3337   -1.0162    6.7755 C   0  0  0  0  0
    3.4658   -0.5094    5.4552 O   0  0  0  0  0
    4.4884    0.4785    5.3740 C   0  0  0  0  0
    4.5584    0.9835    3.9569 C   0  0  0  0  0
    3.8086    2.0977    3.5606 C   0  0  0  0  0
    3.8706    2.5626    2.2468 C   0  0  0  0  0
    4.6770    1.9119    1.3130 C   0  0  0  0  0
    5.4161    0.7811    1.6802 C   0  0  0  0  0
    5.3497    0.3230    3.0038 C   0  0  0  0  0
    6.2488    0.0423    0.6589 C   0  0  0  0  0
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    4.3862   -1.0317   -0.7111 C   0  0  0  0  0
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    2.8926   -1.3507   -2.7545 C   0  0  0  0  0
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    0.5750   -1.6426   -3.2310 C   0  0  0  0  0
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    2.2940    0.0757   -2.7661 C   0  0  0  0  0
    3.1123    1.0393   -3.6396 C   0  0  0  0  0
    2.5863    2.4748   -3.5975 C   0  0  0  0  0
    3.5975    3.5178   -4.7012 S   0  0  0  0  0
    2.7023    5.0906   -4.5055 C   0  0  0  0  0
    3.2491    6.1216   -5.4912 C   0  0  0  0  0
    2.5568    7.4714   -5.3111 C   0  0  0  0  0
    3.0883    8.4680   -6.2987 C   0  0  0  0  0
    4.0694    9.1768   -6.1490 O   0  0  0  0  0
    2.3726    8.4921   -7.4440 O   0  0  0  0  0
    0.6600    0.3241   -4.4965 F   0  0  0  0  0
    1.3184   -2.0819   -1.0120 O   0  0  0  0  0
    6.5827   -2.0090   -0.5701 O   0  0  0  0  0
    2.5390   -1.7671    6.7798 H   0  0  0  0  0
    3.0597   -0.2148    7.4688 H   0  0  0  0  0
    4.2649   -1.4915    7.0990 H   0  0  0  0  0
    5.4523    0.0466    5.6676 H   0  0  0  0  0
    4.2679    1.3062    6.0591 H   0  0  0  0  0
    3.1647    2.6057    4.2759 H   0  0  0  0  0
    3.2869    3.4288    1.9516 H   0  0  0  0  0
    4.7098    2.2852    0.2917 H   0  0  0  0  0
    5.9111   -0.5612    3.3002 H   0  0  0  0  0
    7.2277   -0.1834    1.1040 H   0  0  0  0  0
    6.4784    0.6998   -0.1905 H   0  0  0  0  0
    5.3030   -1.8828    1.0077 H   0  0  0  0  0
    3.6456   -0.3703   -0.2671 H   0  0  0  0  0
    4.8294   -2.3057   -2.3218 H   0  0  0  0  0
    3.1794   -1.5973   -3.7886 H   0  0  0  0  0
    1.8493   -3.2921   -2.5903 H   0  0  0  0  0
    0.6274   -2.0268   -4.2568 H   0  0  0  0  0
   -0.4203   -1.8645   -2.8311 H   0  0  0  0  0
    0.1408    0.3934   -2.5756 H   0  0  0  0  0
    2.2562    0.4727   -1.7437 H   0  0  0  0  0
    3.1130    0.6723   -4.6751 H   0  0  0  0  0
    4.1559    1.0272   -3.3001 H   0  0  0  0  0
    2.6510    2.8704   -2.5785 H   0  0  0  0  0
    1.5449    2.5224   -3.9277 H   0  0  0  0  0
    2.8295    5.4395   -3.4754 H   0  0  0  0  0
    1.6360    4.9229   -4.6904 H   0  0  0  0  0
    3.1018    5.7711   -6.5217 H   0  0  0  0  0
    4.3289    6.2511   -5.3506 H   0  0  0  0  0
    2.7243    7.8658   -4.3023 H   0  0  0  0  0
    1.4704    7.3777   -5.4346 H   0  0  0  0  0
    2.8377    9.1514   -7.9951 H   0  0  0  0  0
    2.0440   -2.4567   -0.4800 H   0  0  0  0  0
    6.8439   -1.4620   -1.3311 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
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 11 30  1  0  0  0
 11 12  1  0  0  0
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 24 25  1  0  0  0
 24 59  1  0  0  0
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 29 62  1  0  0  0
 30 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL64072

>  <PubChem CID>
9867899

>  <Formula>
C23H33FO5S

>  <Molecular Weight>
440.570000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C23H33FO5S/c1-29-15-17-5-2-4-16(12-17)13-18(25)7-8-20-19(21(24)14-22(20)26)9-11-30-10-3-6-23(27)28/h2,4-5,7-8,12,18-22,25-26H,3,6,9-11,13-15H2,1H3,(H,27,28)/b8-7+/t18-,19-,20-,21-,22-/m1/s1

>  <InChI Key>
IZHJCSHFOPUFEW-WJLXUBJISA-N

