
 CHEMBL377828

 61 65  0  0  0  0  0  0  0  0999 V2000
    0.7348    1.0825    0.1782 C   0  0  0  0  0
    1.2290    1.6509    1.5017 C   0  0  0  0  0
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   -2.1628   -1.3722    7.6709 N   0  0  0  0  0
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   -2.2132   -0.0901    9.5578 N   0  0  0  0  0
   -2.0295    0.7203    8.4415 O   0  0  0  0  0
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   -2.8123   -4.8812   11.4017 C   0  0  0  0  0
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   -2.5176   -2.4671   11.2487 C   0  0  0  0  0
   -2.9789   -6.1485   12.2075 C   0  0  0  0  0
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   -3.3560   -7.0818   14.3084 C   0  0  0  0  0
   -3.7244   -5.9550   13.4587 N   0  0  0  0  0
   -1.2459   -8.5056   14.4673 C   0  0  0  0  0
   -1.4214   -8.8138   15.9247 C   0  0  0  0  0
   -2.4060   -9.3232   16.4348 O   0  0  0  0  0
   -0.3766   -8.4230   16.6748 O   0  0  0  0  0
    0.7901    1.8558   -0.5978 H   0  0  0  0  0
    1.3901    0.2643   -0.1412 H   0  0  0  0  0
    2.2500    2.0291    1.3761 H   0  0  0  0  0
    1.2736    0.8577    2.2573 H   0  0  0  0  0
    0.7224    3.1965    2.9129 H   0  0  0  0  0
    0.3694    3.5943    1.2412 H   0  0  0  0  0
   -1.7467    3.2717    2.1897 H   0  0  0  0  0
   -2.6360    1.1706    1.0473 H   0  0  0  0  0
   -1.8045    2.3832    0.0953 H   0  0  0  0  0
   -0.7027   -0.3339    0.8960 H   0  0  0  0  0
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   -1.9575   -1.3507    4.9747 H   0  0  0  0  0
   -1.6028    2.5528    6.7718 H   0  0  0  0  0
   -1.2461    3.5309    4.5668 H   0  0  0  0  0
   -2.5276   -3.8752    8.1521 H   0  0  0  0  0
   -2.8249   -5.9070    9.4938 H   0  0  0  0  0
   -2.7190   -3.5423   13.0990 H   0  0  0  0  0
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   -4.7254   -5.9395   13.2733 H   0  0  0  0  0
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   -1.7106   -9.3147   13.8905 H   0  0  0  0  0
   -0.6352   -8.6522   17.5914 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
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 11 46  1  0  0  0
 12 47  1  0  0  0
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 30 32  1  0  0  0
 30 31  2  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL377828

>  <PubChem CID>
44413447

>  <Formula>
C26H29N3O3

>  <Molecular Weight>
431.536000

>  <IUPAC Name>
2-[(3R,5R)-5-[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(CC1)C2=CC=C(C=C2)C3=NC(=NO3)C4=CC=C(C=C4)C5CC(CN5)CC(=O)O

>  <Isomeric SMILES>
C1CCC(CC1)C2=CC=C(C=C2)C3=NC(=NO3)C4=CC=C(C=C4)[C@H]5C[C@@H](CN5)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H29N3O3/c30-24(31)15-17-14-23(27-16-17)20-8-10-21(11-9-20)25-28-26(32-29-25)22-12-6-19(7-13-22)18-4-2-1-3-5-18/h6-13,17-18,23,27H,1-5,14-16H2,(H,30,31)/t17-,23-/m1/s1

>  <InChI Key>
AEINVRKYWDZAKS-UZUQRXQVSA-N

