
 CHEMBL268048

 64 67  0  0  0  0  0  0  0  0999 V2000
    9.8627   -4.3120    5.4794 C   0  0  0  0  0
    9.2573   -3.5824    4.3159 C   0  0  0  0  0
    9.1359   -2.1864    4.3383 C   0  0  0  0  0
    8.5933   -1.5043    3.2464 C   0  0  0  0  0
    8.1674   -2.2217    2.1258 C   0  0  0  0  0
    8.2834   -3.6132    2.0918 C   0  0  0  0  0
    8.8467   -4.2870    3.1772 C   0  0  0  0  0
    7.4091   -1.3555    0.7759 S   0  0  0  0  0
    6.0037   -1.6853    0.8203 O   0  0  0  0  0
    7.8781    0.0143    0.8017 O   0  0  0  0  0
    8.0190   -2.0660   -0.6166 N   0  0  0  0  0
    9.3881   -1.7821   -1.0725 C   0  0  0  0  0
   10.4285   -2.7603   -0.5003 C   0  0  0  0  0
   11.5398   -2.7061   -1.5343 C   0  0  0  0  0
   10.6176   -3.1380   -2.6816 C   0  0  0  0  0
    9.4736   -2.0623   -2.6098 C   0  0  0  0  0
    9.7051   -0.7322   -3.3570 C   0  0  0  0  0
    9.4772   -0.8122   -4.8404 C   0  0  0  0  0
    8.3082   -0.5194   -5.4320 C   0  0  0  0  0
    8.0859   -0.5890   -6.9157 C   0  0  0  0  0
    7.1568   -1.7466   -7.2771 C   0  0  0  0  0
    6.9387   -1.8319   -8.7822 C   0  0  0  0  0
    6.1022   -3.0313   -9.1177 C   0  0  0  0  0
    6.5109   -4.1670   -9.2927 O   0  0  0  0  0
    4.7867   -2.7537   -9.1660 O   0  0  0  0  0
   10.0644   -4.4328   -2.0295 C   0  0  0  0  0
    9.9037   -4.1029   -0.6340 O   0  0  0  0  0
   11.2274   -3.4142   -4.0319 C   0  0  0  0  0
   12.5262   -2.9994   -4.3603 C   0  0  0  0  0
   13.0619   -3.2857   -5.6150 C   0  0  0  0  0
   12.3328   -3.9838   -6.5677 C   0  0  0  0  0
   11.0396   -4.3969   -6.2655 C   0  0  0  0  0
   10.4916   -4.1107   -5.0112 C   0  0  0  0  0
   14.3044   -2.8780   -5.9057 F   0  0  0  0  0
    9.6302   -3.8046    6.4216 H   0  0  0  0  0
   10.9492   -4.3668    5.3634 H   0  0  0  0  0
    9.4634   -5.3293    5.5533 H   0  0  0  0  0
    9.4512   -1.6231    5.2146 H   0  0  0  0  0
    8.4825   -0.4227    3.2896 H   0  0  0  0  0
    7.9428   -4.1863    1.2346 H   0  0  0  0  0
    8.9510   -5.3695    3.1335 H   0  0  0  0  0
    7.6873   -3.0203   -0.7600 H   0  0  0  0  0
    9.6747   -0.7484   -0.8516 H   0  0  0  0  0
   10.7297   -2.5592    0.5294 H   0  0  0  0  0
   11.9779   -1.7098   -1.6512 H   0  0  0  0  0
   12.3351   -3.4344   -1.3367 H   0  0  0  0  0
    8.5366   -2.5010   -2.9818 H   0  0  0  0  0
   10.7178   -0.3528   -3.1773 H   0  0  0  0  0
    9.0246    0.0270   -2.9478 H   0  0  0  0  0
   10.3246   -1.1074   -5.4551 H   0  0  0  0  0
    7.4571   -0.2122   -4.8262 H   0  0  0  0  0
    9.0406   -0.7026   -7.4439 H   0  0  0  0  0
    7.6515    0.3608   -7.2497 H   0  0  0  0  0
    6.1895   -1.6263   -6.7719 H   0  0  0  0  0
    7.5801   -2.6919   -6.9125 H   0  0  0  0  0
    7.8902   -1.9262   -9.3180 H   0  0  0  0  0
    6.4507   -0.9288   -9.1665 H   0  0  0  0  0
    4.3650   -3.6163   -9.3629 H   0  0  0  0  0
   10.7662   -5.2725   -2.0967 H   0  0  0  0  0
    9.0975   -4.7514   -2.4320 H   0  0  0  0  0
   13.1467   -2.4480   -3.6610 H   0  0  0  0  0
   12.7739   -4.1975   -7.5358 H   0  0  0  0  0
   10.4538   -4.9398   -7.0039 H   0  0  0  0  0
    9.4710   -4.4345   -4.8121 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 27  1  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
 15 26  1  0  0  0
 15 28  1  0  0  0
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 17 18  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 25  1  0  0  0
 23 24  2  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 26 60  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL268048

>  <PubChem CID>
44266766

>  <Formula>
C26H30FNO5S

>  <Molecular Weight>
487.586000

>  <IUPAC Name>
(E)-7-[(5R,6S)-4-(3-fluorophenyl)-6-[(4-methylphenyl)sulfonylamino]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2C3CC(C2CC=CCCCC(=O)O)(CO3)C4=CC(=CC=C4)F

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2[C@@H](C3(CC2OC3)C4=CC(=CC=C4)F)C/C=C/CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H30FNO5S/c1-18-11-13-21(14-12-18)34(31,32)28-25-22(9-4-2-3-5-10-24(29)30)26(16-23(25)33-17-26)19-7-6-8-20(27)15-19/h2,4,6-8,11-15,22-23,25,28H,3,5,9-10,16-17H2,1H3,(H,29,30)/b4-2+/t22-,23?,25-,26?/m0/s1

>  <InChI Key>
AOTOOIFRWJPXJS-RQNJDHIASA-N

