
 CHEMBL79669

 62 66  0  0  0  0  0  0  0  0999 V2000
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    2.5085    0.7870   -0.3558 N   0  0  0  0  0
    3.2850    2.0499   -1.1444 S   0  0  0  0  0
    2.3072    3.0836   -1.4052 O   0  0  0  0  0
    4.4923    2.3104   -0.3962 O   0  0  0  0  0
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    3.2783    1.8467   -3.8798 C   0  0  0  0  0
    3.7192    1.2298   -5.0475 C   0  0  0  0  0
    4.5856    0.1412   -5.0838 C   0  0  0  0  0
    5.0595   -0.3818   -3.8642 C   0  0  0  0  0
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    5.4300   -1.0934   -8.6001 C   0  0  0  0  0
    4.6521   -0.1421   -9.2650 C   0  0  0  0  0
    3.9192    0.8149   -8.5560 C   0  0  0  0  0
    4.0082    0.7646   -7.1665 C   0  0  0  0  0
    3.3699    1.6056   -6.3078 O   0  0  0  0  0
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   -0.7741   -7.2396   -0.4583 C   0  0  0  0  0
   -2.2832   -7.2519   -0.5006 C   0  0  0  0  0
   -2.9411   -6.8312   -1.4388 O   0  0  0  0  0
   -2.8573   -7.7649    0.6095 O   0  0  0  0  0
   -1.8317   -0.8764   -1.1430 H   0  0  0  0  0
   -2.5414   -0.4250    0.4171 H   0  0  0  0  0
   -1.9730    1.7685    0.1088 H   0  0  0  0  0
   -1.2825    1.3956   -1.4814 H   0  0  0  0  0
    0.4298    2.2367    0.4458 H   0  0  0  0  0
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    0.9287    0.1317    1.9537 H   0  0  0  0  0
   -0.6479   -1.8232    1.1073 H   0  0  0  0  0
    0.4051   -1.4817   -1.3861 H   0  0  0  0  0
    0.9555    0.6835   -1.7732 H   0  0  0  0  0
    2.8151    0.6862    0.6109 H   0  0  0  0  0
    2.6082    2.6978   -3.9136 H   0  0  0  0  0
    5.7427   -1.2262   -3.8504 H   0  0  0  0  0
    5.0159   -0.1713   -1.7180 H   0  0  0  0  0
    6.1120   -1.8607   -6.6950 H   0  0  0  0  0
    5.9900   -1.8264   -9.1774 H   0  0  0  0  0
    4.6146   -0.1439  -10.3525 H   0  0  0  0  0
    3.3119    1.5604   -9.0550 H   0  0  0  0  0
    2.3154   -1.5532    1.0180 H   0  0  0  0  0
    2.7600   -1.8748   -0.6536 H   0  0  0  0  0
    0.9261   -3.5668    1.1467 H   0  0  0  0  0
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    1.5987   -6.1441    0.5016 H   0  0  0  0  0
    1.7155   -6.3637   -1.2390 H   0  0  0  0  0
   -0.5884   -5.3718   -1.5224 H   0  0  0  0  0
   -0.7263   -5.2015    0.2207 H   0  0  0  0  0
   -0.4127   -7.6971    0.4686 H   0  0  0  0  0
   -0.4087   -7.8586   -1.2849 H   0  0  0  0  0
   -2.2313   -8.0611    1.2950 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  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  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
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 26 27  2  0  0  0
 26 54  1  0  0  0
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 28 29  1  0  0  0
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 29 30  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL79669

>  <PubChem CID>
11762410

>  <Formula>
C26H29NO5S

>  <Molecular Weight>
467.580000

>  <IUPAC Name>
(Z)-7-[(1S,2R,3R,4R)-3-(dibenzofuran-3-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC2CC1C(C2NS(=O)(=O)C3=CC4=C(C=C3)C5=CC=CC=C5O4)CC=CCCCC(=O)O

>  <Isomeric SMILES>
C1C[C@@H]2C[C@H]1[C@H]([C@@H]2NS(=O)(=O)C3=CC4=C(C=C3)C5=CC=CC=C5O4)C/C=C\CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H29NO5S/c28-25(29)10-4-2-1-3-7-20-17-11-12-18(15-17)26(20)27-33(30,31)19-13-14-22-21-8-5-6-9-23(21)32-24(22)16-19/h1,3,5-6,8-9,13-14,16-18,20,26-27H,2,4,7,10-12,15H2,(H,28,29)/b3-1-/t17-,18+,20+,26+/m0/s1

>  <InChI Key>
BJDBOPKNOBHZEB-DUMHOLGYSA-N

