
 CHEMBL309835

 62 66  0  0  0  0  0  0  0  0999 V2000
   -1.6805   -0.7213   -0.2424 C   0  0  0  0  0
   -1.3492    0.7768   -0.1798 C   0  0  0  0  0
    0.0466    0.7934    0.4685 C   0  0  0  0  0
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    2.4396    0.5440   -0.1393 N   0  0  0  0  0
    3.2075    1.9053   -0.7599 S   0  0  0  0  0
    2.2035    2.8805   -1.1167 O   0  0  0  0  0
    4.2675    2.1999    0.1794 O   0  0  0  0  0
    3.9954    1.3648   -2.2633 C   0  0  0  0  0
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    5.6267    1.8056   -3.9956 C   0  0  0  0  0
    5.2788    0.5822   -4.5586 C   0  0  0  0  0
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    3.6708    0.1446   -2.8669 C   0  0  0  0  0
    6.0032    0.3470   -5.6850 O   0  0  0  0  0
    6.8191    1.4213   -5.8639 C   0  0  0  0  0
    7.7218    1.5782   -6.9131 C   0  0  0  0  0
    8.4660    2.7615   -6.9249 C   0  0  0  0  0
    8.3026    3.7270   -5.9281 C   0  0  0  0  0
    7.3877    3.5392   -4.8814 C   0  0  0  0  0
    6.6273    2.3549   -4.8506 C   0  0  0  0  0
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    0.7355   -6.7229   -4.2348 C   0  0  0  0  0
   -0.2047   -6.5677   -5.3938 C   0  0  0  0  0
   -1.4232   -6.5696   -5.3391 O   0  0  0  0  0
    0.4342   -6.3649   -6.5614 O   0  0  0  0  0
   -1.8554   -1.0625   -1.2677 H   0  0  0  0  0
   -2.5819   -0.9318    0.3439 H   0  0  0  0  0
   -2.0779    1.2970    0.4520 H   0  0  0  0  0
   -1.3621    1.2446   -1.1691 H   0  0  0  0  0
    0.3113    1.7598    0.9037 H   0  0  0  0  0
   -0.8719   -0.1997    2.2066 H   0  0  0  0  0
    0.8583   -0.5795    1.9947 H   0  0  0  0  0
   -0.6416   -2.3901    0.7675 H   0  0  0  0  0
    0.4081   -1.5295   -1.6018 H   0  0  0  0  0
    0.8835    0.6655   -1.5546 H   0  0  0  0  0
    2.7143    0.3568    0.8250 H   0  0  0  0  0
    5.2270    3.1556   -2.3389 H   0  0  0  0  0
    4.0822   -1.2183   -4.5145 H   0  0  0  0  0
    2.9119   -0.5050   -2.4493 H   0  0  0  0  0
    7.8341    0.8192   -7.6774 H   0  0  0  0  0
    9.1825    2.9322   -7.7252 H   0  0  0  0  0
    8.8933    4.6404   -5.9634 H   0  0  0  0  0
    7.2692    4.2977   -4.1131 H   0  0  0  0  0
    2.0714   -2.2555    0.8640 H   0  0  0  0  0
    2.8484   -1.8842   -0.6622 H   0  0  0  0  0
    0.9005   -4.2069   -0.1514 H   0  0  0  0  0
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    1.3786   -6.1081   -1.6229 H   0  0  0  0  0
    2.8436   -5.9992   -2.5958 H   0  0  0  0  0
    1.5600   -4.7378   -4.3694 H   0  0  0  0  0
    0.1075   -4.8441   -3.3874 H   0  0  0  0  0
    0.2606   -7.3866   -3.5040 H   0  0  0  0  0
    1.6477   -7.2270   -4.5725 H   0  0  0  0  0
   -0.2901   -6.2545   -7.2133 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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 28 29  1  0  0  0
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 28 57  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
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 31 33  1  0  0  0
 31 32  2  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL309835

>  <PubChem CID>
10671942

>  <Formula>
C26H29NO5S

>  <Molecular Weight>
467.580000

>  <IUPAC Name>
(Z)-7-[(1S,2R,3R,4R)-3-(dibenzofuran-2-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)OC5=CC=CC=C54)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)OC5=CC=CC=C54)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)19-13-14-24-22(16-19)21-8-5-6-9-23(21)32-24/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>
ABGGBXIEVBJCCD-DUMHOLGYSA-N

