
 CHEMBL79943

 61 64  0  0  0  0  0  0  0  0999 V2000
   -0.0780    0.3212    0.5719 C   0  0  0  0  0
    1.3044   -0.0898    0.0540 C   0  0  0  0  0
    1.9748   -1.3511    0.7125 C   0  0  0  0  0
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    2.1863   -0.2462    3.0268 C   0  0  0  0  0
    2.4560    1.0144    2.1362 C   0  0  0  0  0
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    3.3446   -0.6749    0.4295 C   0  0  0  0  0
    3.6596    1.7672    2.4593 N   0  0  0  0  0
    3.7037    3.1445    2.3077 C   0  0  0  0  0
    2.7274    3.7901    1.9433 O   0  0  0  0  0
    4.9809    3.7897    2.6397 C   0  0  0  0  0
    6.2120    3.1600    2.6270 C   0  0  0  0  0
    7.4963    4.1786    3.0885 S   0  0  0  0  0
    6.4517    5.5261    3.2973 C   0  0  0  0  0
    5.1229    5.1941    3.0067 C   0  0  0  0  0
    4.1539    6.2264    3.1293 C   0  0  0  0  0
    4.5296    7.5070    3.5283 C   0  0  0  0  0
    5.8461    7.8101    3.8182 C   0  0  0  0  0
    6.8271    6.8246    3.7053 C   0  0  0  0  0
    3.5962    8.4616    3.6379 F   0  0  0  0  0
    3.3109   -0.5941    4.0353 C   0  0  0  0  0
    2.8692   -1.6439    5.0250 C   0  0  0  0  0
    3.4041   -2.8718    5.1208 C   0  0  0  0  0
    2.8851   -3.9302    6.0543 C   0  0  0  0  0
    2.6980   -5.2954    5.3826 C   0  0  0  0  0
    1.6993   -5.2877    4.2243 C   0  0  0  0  0
    1.5407   -6.6667    3.6416 C   0  0  0  0  0
    1.6753   -7.7309    4.2210 O   0  0  0  0  0
    1.1801   -6.6366    2.3438 O   0  0  0  0  0
    1.2372   -0.1339   -1.4841 C   0  0  0  0  0
   -0.1464    0.3550    1.6613 H   0  0  0  0  0
   -0.8437   -0.3836    0.2291 H   0  0  0  0  0
   -0.3462    1.3173    0.2026 H   0  0  0  0  0
    1.8056   -2.2924    0.1784 H   0  0  0  0  0
    0.6937   -1.7233    2.4139 H   0  0  0  0  0
    2.2998   -2.3960    2.5425 H   0  0  0  0  0
    1.3222    0.0241    3.6538 H   0  0  0  0  0
    1.6074    1.6969    2.2643 H   0  0  0  0  0
    2.9080    1.4924    0.0204 H   0  0  0  0  0
    3.7407   -0.8273   -0.5799 H   0  0  0  0  0
    4.1606   -0.8960    1.1236 H   0  0  0  0  0
    4.5087    1.2662    2.6693 H   0  0  0  0  0
    6.4436    2.1395    2.3582 H   0  0  0  0  0
    3.1055    6.0356    2.9140 H   0  0  0  0  0
    6.1081    8.8161    4.1316 H   0  0  0  0  0
    7.8649    7.0556    3.9301 H   0  0  0  0  0
    3.5873    0.2956    4.6140 H   0  0  0  0  0
    4.2097   -0.9227    3.5004 H   0  0  0  0  0
    2.0415   -1.3669    5.6763 H   0  0  0  0  0
    4.2391   -3.1489    4.4803 H   0  0  0  0  0
    1.9339   -3.6186    6.5032 H   0  0  0  0  0
    3.6029   -4.0435    6.8752 H   0  0  0  0  0
    2.3629   -6.0090    6.1463 H   0  0  0  0  0
    3.6672   -5.6663    5.0246 H   0  0  0  0  0
    2.0567   -4.6234    3.4311 H   0  0  0  0  0
    0.7151   -4.9411    4.5560 H   0  0  0  0  0
    1.1036   -7.5823    2.0969 H   0  0  0  0  0
    2.1816   -0.4234   -1.9520 H   0  0  0  0  0
    0.9654    0.8490   -1.8842 H   0  0  0  0  0
    0.4801   -0.8546   -1.8134 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 15 20  1  0  0  0
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 22 23  1  0  0  0
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 25 26  1  0  0  0
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 26 27  1  0  0  0
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 26 55  1  0  0  0
 27 28  1  0  0  0
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 27 57  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL79943

>  <PubChem CID>
44461046

>  <Formula>
C25H30FNO3S

>  <Molecular Weight>
443.577000

>  <IUPAC Name>
(E)-7-[(1S,3S,4R,5R)-4-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(C2CC(C(C1C2)NC(=O)C3=CSC4=C3C=C(C=C4)F)CC=CCCCC(=O)O)C

>  <Isomeric SMILES>
CC1([C@H]2C[C@@H]([C@H]([C@@H]1C2)NC(=O)C3=CSC4=C3C=C(C=C4)F)C/C=C/CCCC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C25H30FNO3S/c1-25(2)16-11-15(7-5-3-4-6-8-22(28)29)23(20(25)12-16)27-24(30)19-14-31-21-10-9-17(26)13-18(19)21/h3,5,9-10,13-16,20,23H,4,6-8,11-12H2,1-2H3,(H,27,30)(H,28,29)/b5-3+/t15-,16-,20-,23+/m0/s1

>  <InChI Key>
BELXZBLLLPZNRW-UWUPLFKFSA-N

