
 CHEMBL196534

 58 62  0  0  0  0  0  0  0  0999 V2000
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   -1.7963   -0.4070    6.7303 C   0  0  0  0  0
   -2.0278   -1.5958    7.2417 N   0  0  0  0  0
   -2.0894   -1.3364    8.5960 C   0  0  0  0  0
   -1.9513   -0.0358    8.9056 N   0  0  0  0  0
   -1.7502    0.5784    7.6739 O   0  0  0  0  0
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    0.1401   -7.3914   15.4710 C   0  0  0  0  0
    1.2250   -6.9599   15.8460 O   0  0  0  0  0
   -0.2249   -8.6352   15.8659 O   0  0  0  0  0
    1.0802   -0.1703   -1.3295 H   0  0  0  0  0
    1.4838   -1.6521   -0.4678 H   0  0  0  0  0
    2.5417    0.3572    0.5620 H   0  0  0  0  0
    1.4722   -0.4700    1.6904 H   0  0  0  0  0
    1.1568    2.0004    1.7503 H   0  0  0  0  0
    0.8054    2.0132    0.0361 H   0  0  0  0  0
   -1.3162    2.1282    1.1019 H   0  0  0  0  0
   -2.4160    0.0195    0.2423 H   0  0  0  0  0
   -1.3558    0.8664   -0.8616 H   0  0  0  0  0
   -0.6725   -1.7078    0.6280 H   0  0  0  0  0
   -0.9423   -1.4992   -1.0918 H   0  0  0  0  0
   -2.1339   -1.1465    2.1975 H   0  0  0  0  0
   -2.5030   -1.7672    4.5147 H   0  0  0  0  0
   -0.6005    1.8769    5.8097 H   0  0  0  0  0
   -0.2125    2.5011    3.4906 H   0  0  0  0  0
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    0.5377   -8.9430   16.4014 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
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 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL196534

>  <PubChem CID>
9979368

>  <Formula>
C25H27N3O3

>  <Molecular Weight>
417.509000

>  <IUPAC Name>
1-[[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(CC1)C2=CC=C(C=C2)C3=NC(=NO3)C4=CC=C(C=C4)CN5CC(C5)C(=O)O

>  <Isomeric SMILES>
C1CCC(CC1)C2=CC=C(C=C2)C3=NC(=NO3)C4=CC=C(C=C4)CN5CC(C5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H27N3O3/c29-25(30)22-15-28(16-22)14-17-6-8-20(9-7-17)23-26-24(31-27-23)21-12-10-19(11-13-21)18-4-2-1-3-5-18/h6-13,18,22H,1-5,14-16H2,(H,29,30)

>  <InChI Key>
AKMFGWWEWTVUTP-UHFFFAOYSA-N

