
 CHEMBL81751

 62 64  0  0  0  0  0  0  0  0999 V2000
    8.8366    2.8878    4.0938 C   0  0  0  0  0
    8.8118    1.4539    3.6482 C   0  0  0  0  0
    7.6238    0.8775    3.2027 C   0  0  0  0  0
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    9.9499   -0.6904    3.3408 C   0  0  0  0  0
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   11.2294   -1.4534    3.5550 C   0  0  0  0  0
    8.7239   -2.9623    2.2467 S   0  0  0  0  0
    9.7960   -3.7092    2.8567 O   0  0  0  0  0
    7.3738   -3.4706    2.3178 O   0  0  0  0  0
    9.0374   -2.7918    0.5965 N   0  0  0  0  0
   10.4065   -2.8065    0.0687 C   0  0  0  0  0
   11.1068   -4.1835    0.2112 C   0  0  0  0  0
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   10.1862   -5.0717   -1.8199 C   0  0  0  0  0
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   12.1620   -4.1181   -0.8935 C   0  0  0  0  0
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   11.1291   -1.2898   -1.8681 C   0  0  0  0  0
   11.1362   -1.0760   -3.3582 C   0  0  0  0  0
   12.2048   -1.3043   -4.1375 C   0  0  0  0  0
   12.2149   -1.1191   -5.6269 C   0  0  0  0  0
   13.1181    0.0476   -6.0151 C   0  0  0  0  0
   13.1292    0.2758   -7.5228 C   0  0  0  0  0
   13.9469    1.4859   -7.8712 C   0  0  0  0  0
   14.8881    1.9435   -7.2488 O   0  0  0  0  0
   13.5473    2.0535   -9.0296 O   0  0  0  0  0
    6.2194   -0.9798    2.3530 C   0  0  0  0  0
    9.8482    3.3019    4.0276 H   0  0  0  0  0
    8.4912    2.9656    5.1291 H   0  0  0  0  0
    8.1934    3.5016    3.4547 H   0  0  0  0  0
    6.7202    1.4851    3.1817 H   0  0  0  0  0
   10.8671    1.1012    4.1350 H   0  0  0  0  0
   12.0434   -0.7920    3.8708 H   0  0  0  0  0
   11.5734   -1.9346    2.6378 H   0  0  0  0  0
   11.1006   -2.1946    4.3514 H   0  0  0  0  0
    8.3011   -3.2300    0.0392 H   0  0  0  0  0
   10.9940   -2.0196    0.5506 H   0  0  0  0  0
   11.5226   -4.3753    1.2010 H   0  0  0  0  0
   10.6842   -6.2953   -0.1042 H   0  0  0  0  0
    9.2158   -5.3457    0.1309 H   0  0  0  0  0
   10.5716   -5.9453   -2.3568 H   0  0  0  0  0
    9.1743   -4.8668   -2.1852 H   0  0  0  0  0
   11.5316   -3.7956   -2.9982 H   0  0  0  0  0
   12.8804   -3.3048   -0.7596 H   0  0  0  0  0
   12.7064   -5.0591   -1.0269 H   0  0  0  0  0
    9.3788   -2.5460   -1.8761 H   0  0  0  0  0
   12.1568   -1.2840   -1.4837 H   0  0  0  0  0
   10.6294   -0.4324   -1.4016 H   0  0  0  0  0
   10.2099   -0.7144   -3.8004 H   0  0  0  0  0
   13.1286   -1.6724   -3.6935 H   0  0  0  0  0
   11.1982   -0.9485   -6.0034 H   0  0  0  0  0
   12.5733   -2.0439   -6.0942 H   0  0  0  0  0
   14.1408   -0.1372   -5.6608 H   0  0  0  0  0
   12.7766    0.9636   -5.5113 H   0  0  0  0  0
   12.1036    0.4265   -7.8758 H   0  0  0  0  0
   13.5547   -0.5921   -8.0442 H   0  0  0  0  0
   14.1580    2.8150   -9.1373 H   0  0  0  0  0
    6.2631   -1.4131    1.3503 H   0  0  0  0  0
    5.4778   -0.1758    2.3118 H   0  0  0  0  0
    5.8421   -1.7082    3.0789 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  8 37  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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 12 38  1  0  0  0
 13 19  1  0  0  0
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 14 15  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
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 25 58  1  0  0  0
 26 28  1  0  0  0
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 29 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL81751

>  <PubChem CID>
11811847

>  <Formula>
C23H33NO4S

>  <Molecular Weight>
419.580000

>  <IUPAC Name>
(Z)-7-[(1S,2R,3R,4R)-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(C(=C1)C)S(=O)(=O)NC2C3CCC(C3)C2CC=CCCCC(=O)O)C

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1)C)S(=O)(=O)N[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C/C=C\CCCC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C23H33NO4S/c1-15-12-16(2)23(17(3)13-15)29(27,28)24-22-19-11-10-18(14-19)20(22)8-6-4-5-7-9-21(25)26/h4,6,12-13,18-20,22,24H,5,7-11,14H2,1-3H3,(H,25,26)/b6-4-/t18-,19+,20+,22+/m0/s1

>  <InChI Key>
BNOARKHAHGSVLH-RUJXCBFBSA-N

