
 CHEMBL498470

 44 47  0  0  0  0  0  0  0  0999 V2000
   -4.9001   -0.2488    6.3848 C   0  0  0  0  0
   -4.8232    0.0415    5.0279 C   0  0  0  0  0
   -4.5636   -0.9847    4.1087 C   0  0  0  0  0
   -4.3936   -2.2914    4.6103 C   0  0  0  0  0
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   -4.2120   -1.7763    1.8242 C   0  0  0  0  0
   -4.4668   -0.7356    2.7267 C   0  0  0  0  0
   -4.0881   -1.5173    0.3419 C   0  0  0  0  0
   -5.3079   -0.8421   -0.2982 C   0  0  0  0  0
   -6.5839   -1.6900   -0.2010 C   0  0  0  0  0
   -7.7747   -1.0578   -0.9258 C   0  0  0  0  0
   -8.1865    0.2304   -0.3193 C   0  0  0  0  0
   -8.6132    0.4915    0.8942 N   0  0  0  0  0
   -8.8044    1.8587    0.8581 C   0  0  0  0  0
   -8.4689    2.4178   -0.3149 N   0  0  0  0  0
   -8.0787    1.3396   -1.1021 O   0  0  0  0  0
   -9.2274    2.6000    2.0407 C   0  0  0  0  0
  -10.0263    3.7577    1.9959 C   0  0  0  0  0
  -10.3658    4.4294    3.1768 C   0  0  0  0  0
   -9.9201    3.9461    4.3994 C   0  0  0  0  0
   -9.1462    2.7973    4.4742 C   0  0  0  0  0
   -8.8033    2.1249    3.2995 C   0  0  0  0  0
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   -8.1951    1.2231    3.3677 H   0  0  0  0  0
   -4.7609   -1.8425    7.8266 H   0  0  0  0  0
  1 27  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL498470

>  <PubChem CID>
44587055

>  <Formula>
C21H17ClFN3O

>  <Molecular Weight>
381.835000

>  <IUPAC Name>
3-(2-chloro-4-fluorophenyl)-5-(4-quinolin-6-ylbutyl)-1,2,4-oxadiazole

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC2=C(C=CC(=C2)CCCCC3=NC(=NO3)C4=C(C=C(C=C4)F)Cl)N=C1

>  <Isomeric SMILES>
C1=CC2=C(C=CC(=C2)CCCCC3=NC(=NO3)C4=C(C=C(C=C4)F)Cl)N=C1

>  <InChI Std. ID>
InChI=1S/C21H17ClFN3O/c22-18-13-16(23)8-9-17(18)21-25-20(27-26-21)6-2-1-4-14-7-10-19-15(12-14)5-3-11-24-19/h3,5,7-13H,1-2,4,6H2

>  <InChI Key>
FSUSWHJMGXMKBV-UHFFFAOYSA-N

