
 CHEMBL3121985

 68 71  0  0  0  0  0  0  0  0999 V2000
    1.8181    0.2008    1.6295 C   0  0  0  0  0
    2.3075    0.0565    0.1944 C   0  0  0  0  0
    2.6982    1.3688   -0.4475 C   0  0  0  0  0
    1.7371    2.3883   -0.5559 C   0  0  0  0  0
    2.0201    3.5981   -1.2050 C   0  0  0  0  0
    3.2664    3.7581   -1.8195 C   0  0  0  0  0
    4.2431    2.7500   -1.7477 C   0  0  0  0  0
    3.9749    1.5928   -0.9916 C   0  0  0  0  0
    4.9338    0.6263   -0.8054 O   0  0  0  0  0
    6.0160    1.0993    0.0112 C   0  0  0  0  0
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    5.7820   -2.5460    3.0830 C   0  0  0  0  0
    6.1659   -3.0960    4.1147 O   0  0  0  0  0
    4.3167   -2.5926    2.6548 C   0  0  0  0  0
    4.0730   -3.6281    1.7206 O   0  0  0  0  0
    7.1679    0.8561    2.1132 O   0  0  0  0  0
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    1.0210    4.6578   -1.2189 C   0  0  0  0  0
    1.0003    5.6749   -2.0920 N   0  0  0  0  0
   -0.1152    6.4160   -1.7032 O   0  0  0  0  0
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   -5.0774    8.3716    0.7653 C   0  0  0  0  0
   -4.7567    9.7760    1.2539 C   0  0  0  0  0
    1.5899   -0.7856    2.0484 H   0  0  0  0  0
    0.9036    0.7999    1.6914 H   0  0  0  0  0
    2.5759    0.6743    2.2612 H   0  0  0  0  0
    1.5184   -0.4011   -0.4160 H   0  0  0  0  0
    3.1423   -0.6507    0.1805 H   0  0  0  0  0
    0.7453    2.2374   -0.1315 H   0  0  0  0  0
    3.4867    4.6791   -2.3581 H   0  0  0  0  0
    5.9281    2.1618    0.2759 H   0  0  0  0  0
    6.9415    1.0044   -0.5698 H   0  0  0  0  0
    5.1937    0.3694    1.8691 H   0  0  0  0  0
    7.3771   -1.2776    0.4619 H   0  0  0  0  0
    5.6471   -1.6797    0.4751 H   0  0  0  0  0
    7.6466   -1.9811    2.6172 H   0  0  0  0  0
    4.0224   -1.6406    2.2143 H   0  0  0  0  0
    3.6911   -2.7499    3.5373 H   0  0  0  0  0
    4.3202   -4.4611    2.1652 H   0  0  0  0  0
    7.1952    0.3318    2.9339 H   0  0  0  0  0
    5.9765    2.0154   -2.7981 H   0  0  0  0  0
    6.2652    3.4647   -1.7959 H   0  0  0  0  0
    5.4120    3.5839   -3.3500 H   0  0  0  0  0
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   -0.6043    5.4327    2.6754 H   0  0  0  0  0
   -3.1616    3.8766    3.2549 H   0  0  0  0  0
   -1.7711    4.1260    4.3075 H   0  0  0  0  0
   -2.3250    6.5702    4.4453 H   0  0  0  0  0
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   -5.6617   10.3919    1.2532 H   0  0  0  0  0
   -4.0164   10.2626    0.6100 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
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  7 19  1  0  0  0
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  9 10  1  0  0  0
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 31 32  2  0  0  0
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 32 34  1  0  0  0
 34 35  1  0  0  0
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 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3121985

>  <PubChem CID>
76318058

>  <Formula>
C26H33N3O5S

>  <Molecular Weight>
499.626000

>  <IUPAC Name>
N-[(2S)-3-[2-ethyl-4-[5-(3-ethyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=CC(=CC(=C1OCC(CNC(=O)CO)O)C)C2=NOC(=N2)C3=C4CCCCC4=C(S3)CC

>  <Isomeric SMILES>
CCC1=CC(=CC(=C1OC[C@H](CNC(=O)CO)O)C)C2=NOC(=N2)C3=C4CCCCC4=C(S3)CC

>  <InChI Std. ID>
InChI=1S/C26H33N3O5S/c1-4-16-11-17(10-15(3)23(16)33-14-18(31)12-27-22(32)13-30)25-28-26(34-29-25)24-20-9-7-6-8-19(20)21(5-2)35-24/h10-11,18,30-31H,4-9,12-14H2,1-3H3,(H,27,32)/t18-/m0/s1

>  <InChI Key>
AHMAZHQESFGFID-SFHVURJKSA-N

