
 CHEMBL526084

 48 52  0  0  0  0  0  0  0  0999 V2000
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   -2.3790   -1.3663    0.5603 C   0  0  0  0  0
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   -1.0384    0.2283   -1.4885 C   0  0  0  0  0
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    1.1349   -0.0207   -0.2441 C   0  0  0  0  0
    1.5256    1.2033    0.2781 C   0  0  0  0  0
    2.8939    1.4750    0.3843 C   0  0  0  0  0
    3.8493    0.5295   -0.0256 C   0  0  0  0  0
    3.4460   -0.6986   -0.5490 C   0  0  0  0  0
    2.0867   -0.9384   -0.6452 C   0  0  0  0  0
    1.4173   -2.1229   -1.1577 C   0  0  0  0  0
    1.9419   -3.1252   -1.6010 O   0  0  0  0  0
    0.0754   -1.8845   -1.0580 O   0  0  0  0  0
   -3.9428    0.4726    0.1799 C   0  0  0  0  0
   -4.0049    0.6475    1.3933 O   0  0  0  0  0
   -4.7007    1.1416   -0.7533 N   0  0  0  0  0
   -5.6220    2.0976   -0.3971 C   0  0  0  0  0
   -6.6391    2.6611   -1.1244 C   0  0  0  0  0
   -7.3290    3.4999   -0.2067 C   0  0  0  0  0
   -6.6767    3.5238    0.9683 N   0  0  0  0  0
   -5.6218    2.6386    0.8477 O   0  0  0  0  0
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   -9.7996    6.3221    0.1208 C   0  0  0  0  0
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  -10.8177    4.6159   -1.2390 C   0  0  0  0  0
   -9.6654    3.8239   -1.1293 C   0  0  0  0  0
   -9.7386    2.2694   -1.8896 Cl  0  0  0  0  0
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    3.2241    2.4286    0.7918 H   0  0  0  0  0
    4.9087    0.7579    0.0673 H   0  0  0  0  0
    4.1686   -1.4425   -0.8707 H   0  0  0  0  0
   -4.8250    0.7055   -1.6516 H   0  0  0  0  0
   -6.8859    2.4536   -2.1533 H   0  0  0  0  0
   -7.8140    5.9191    0.8207 H   0  0  0  0  0
   -9.8500    7.2855    0.6224 H   0  0  0  0  0
  -11.7882    6.4618   -0.6933 H   0  0  0  0  0
  -11.6788    4.2572   -1.7990 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
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  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
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 11 42  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
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 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL526084

>  <PubChem CID>
44583539

>  <Formula>
C22H18ClN3O4

>  <Molecular Weight>
423.853000

>  <IUPAC Name>
N-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC12C3=CC=CC=C3C(=O)O2)C(=O)NC4=CC(=NO4)C5=CC=CC=C5Cl

>  <Isomeric SMILES>
C1CN(CCC12C3=CC=CC=C3C(=O)O2)C(=O)NC4=CC(=NO4)C5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C22H18ClN3O4/c23-17-8-4-2-6-15(17)18-13-19(30-25-18)24-21(28)26-11-9-22(10-12-26)16-7-3-1-5-14(16)20(27)29-22/h1-8,13H,9-12H2,(H,24,28)

>  <InChI Key>
BRFHIYNXBGFEBI-UHFFFAOYSA-N

