
 CHEMBL2325975

 81 82  0  0  0  0  0  0  0  0999 V2000
    9.5811    5.9891   -3.1710 C   0  0  0  0  0
    9.9834    4.5493   -2.8993 C   0  0  0  0  0
    9.9343    3.6999   -4.1700 C   0  0  0  0  0
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   10.2079    1.3640   -5.1143 C   0  0  0  0  0
   10.5872   -0.1030   -4.8543 C   0  0  0  0  0
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    8.9868   -1.9653   -4.1242 C   0  0  0  0  0
    8.0270   -2.6175   -3.1538 C   0  0  0  0  0
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    3.6554    1.8976   -2.5526 C   0  0  0  0  0
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    3.7877    5.4419   -1.0409 C   0  0  0  0  0
    4.1726    5.6775    0.1031 O   0  0  0  0  0
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    3.4174    6.3977   -3.3609 C   0  0  0  0  0
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    0.3485    7.9940   -9.8972 N   0  0  0  0  0
    5.2368   -2.9922   -1.2535 O   0  0  0  0  0
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    9.6250    6.5744   -2.2471 H   0  0  0  0  0
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   10.2522    6.4532   -3.9004 H   0  0  0  0  0
    9.3106    4.1275   -2.1432 H   0  0  0  0  0
   10.9954    4.5300   -2.4782 H   0  0  0  0  0
   10.6237    4.1095   -4.9178 H   0  0  0  0  0
    8.9261    3.7405   -4.5998 H   0  0  0  0  0
    9.6305    1.8759   -3.0868 H   0  0  0  0  0
   11.3225    2.2025   -3.4641 H   0  0  0  0  0
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    9.1931    1.4146   -5.5309 H   0  0  0  0  0
   11.5933   -0.1485   -4.4223 H   0  0  0  0  0
    9.4930   -0.3047   -2.9634 H   0  0  0  0  0
    9.1579   -2.5121   -5.0506 H   0  0  0  0  0
    7.4401   -3.3416   -3.7395 H   0  0  0  0  0
    9.2316   -4.2833   -2.3475 H   0  0  0  0  0
    7.0356   -4.6454   -1.4528 H   0  0  0  0  0
    7.8422   -3.8996   -0.0639 H   0  0  0  0  0
    6.6672   -1.9145   -0.2906 H   0  0  0  0  0
    7.5557   -0.8174   -2.0294 H   0  0  0  0  0
    5.3415   -2.0501   -3.7504 H   0  0  0  0  0
    6.3678   -0.7164   -4.2346 H   0  0  0  0  0
    4.3992   -0.6202   -1.8473 H   0  0  0  0  0
    5.2045    1.3669   -4.0444 H   0  0  0  0  0
    3.1239    1.3888   -1.7389 H   0  0  0  0  0
    2.9064    2.1330   -3.3194 H   0  0  0  0  0
    4.8056    3.7064   -2.8407 H   0  0  0  0  0
    5.0353    2.9633   -1.2683 H   0  0  0  0  0
    2.7917    3.6398   -0.5183 H   0  0  0  0  0
    2.3689    4.2356   -2.1096 H   0  0  0  0  0
    4.3089    7.2681   -1.6358 H   0  0  0  0  0
    3.5056    5.3899   -3.7775 H   0  0  0  0  0
    4.0778    7.0499   -3.9435 H   0  0  0  0  0
    1.9037    7.9216   -3.0677 H   0  0  0  0  0
    1.3221    6.3003   -2.7852 H   0  0  0  0  0
    0.6416    4.8271   -4.6576 H   0  0  0  0  0
   -0.1641    4.7069   -6.9859 H   0  0  0  0  0
    1.3443    8.6906   -7.7098 H   0  0  0  0  0
    2.1456    8.8099   -5.3916 H   0  0  0  0  0
   -0.5081    8.4686  -10.1872 H   0  0  0  0  0
    0.9925    7.8099  -10.6679 H   0  0  0  0  0
    5.1421   -3.5828   -2.0186 H   0  0  0  0  0
   10.3721   -2.4018   -1.8555 H   0  0  0  0  0
    9.7649   -0.6801   -6.5178 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  3  1  0  0  0
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  3  4  1  0  0  0
  3 43  1  0  0  0
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  4  5  1  0  0  0
  4 45  1  0  0  0
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  5  6  1  0  0  0
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  6  7  1  0  0  0
  6 49  1  0  0  0
  7  8  2  0  0  0
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  9 13  1  0  0  0
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 20 22  1  0  0  0
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 31 34  1  0  0  0
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 31 32  2  0  0  0
 34 77  1  0  0  0
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 37 81  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2325975

>  <PubChem CID>
71552329

>  <Formula>
C28H44N2O6S

>  <Molecular Weight>
536.728000

>  <IUPAC Name>
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(4-sulfamoylphenyl)ethyl]hept-5-enamide

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)NCCC2=CC=C(C=C2)S(=O)(=O)N)O)O)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)NCCC2=CC=C(C=C2)S(=O)(=O)N)O)O)O

>  <InChI Std. ID>
InChI=1S/C28H44N2O6S/c1-2-3-6-9-22(31)14-17-25-24(26(32)20-27(25)33)10-7-4-5-8-11-28(34)30-19-18-21-12-15-23(16-13-21)37(29,35)36/h4,7,12-17,22,24-27,31-33H,2-3,5-6,8-11,18-20H2,1H3,(H,30,34)(H2,29,35,36)/b7-4-,17-14+/t22-,24+,25+,26-,27+/m0/s1

>  <InChI Key>
PDUMXLDHHDXHSL-LTFXUEETSA-N

