
 CHEMBL593934

 51 55  0  0  0  0  0  0  0  0999 V2000
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   -2.9315    0.9892   -0.5407 C   0  0  0  0  0
   -2.8146    2.0484    0.0709 O   0  0  0  0  0
   -3.0387    0.9086   -1.9072 N   0  0  0  0  0
   -3.0351    1.9809   -2.8063 C   0  0  0  0  0
   -2.7304    1.6314   -4.0742 N   0  0  0  0  0
   -2.6914    2.6498   -4.9758 C   0  0  0  0  0
   -2.9782    3.9767   -4.6594 C   0  0  0  0  0
   -3.3272    4.3091   -3.3907 N   0  0  0  0  0
   -3.3355    3.2984   -2.4797 C   0  0  0  0  0
   -2.9409    5.0725   -5.6426 C   0  0  0  0  0
   -1.9573    5.1401   -6.6467 C   0  0  0  0  0
   -1.9398    6.1863   -7.5759 C   0  0  0  0  0
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    1.9067    0.2110    0.1227 C   0  0  0  0  0
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    1.0427   -2.9836    1.6030 C   0  0  0  0  0
    1.3212   -4.0726    2.0626 O   0  0  0  0  0
   -0.2137   -2.4446    1.4891 O   0  0  0  0  0
   -2.7840   -1.7277   -1.4795 H   0  0  0  0  0
   -2.5868   -2.4642    0.0882 H   0  0  0  0  0
   -0.4384   -2.2710   -1.0633 H   0  0  0  0  0
   -0.6281   -0.5307   -1.2430 H   0  0  0  0  0
   -0.5917   -0.1947    2.7006 H   0  0  0  0  0
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   -1.1727    4.3888   -6.7064 H   0  0  0  0  0
   -1.1654    6.2233   -8.3377 H   0  0  0  0  0
   -2.8918    8.0007   -8.2404 H   0  0  0  0  0
   -4.6383    7.9287   -6.4779 H   0  0  0  0  0
   -4.6684    6.0949   -4.8316 H   0  0  0  0  0
    1.3571    1.0836   -0.2209 H   0  0  0  0  0
    3.8347    1.0310   -0.3786 H   0  0  0  0  0
    5.1023   -0.9675    0.3682 H   0  0  0  0  0
    3.8889   -2.9360    1.3294 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  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 30  1  0  0  0
  3 22  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
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
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 21 47  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
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 25 26  1  0  0  0
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 28 29  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL593934

>  <PubChem CID>
9908890

>  <Formula>
C24H21N3O3

>  <Molecular Weight>
399.450000

>  <IUPAC Name>
3-oxo-N-(5-phenylpyrazin-2-yl)spiro[2-benzofuran-1,4'-cyclohexane]-1'-carboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2(CCC1C(=O)NC3=NC=C(N=C3)C4=CC=CC=C4)C5=CC=CC=C5C(=O)O2

>  <Isomeric SMILES>
C1CC2(CCC1C(=O)NC3=NC=C(N=C3)C4=CC=CC=C4)C5=CC=CC=C5C(=O)O2

>  <InChI Std. ID>
InChI=1S/C24H21N3O3/c28-22(27-21-15-25-20(14-26-21)16-6-2-1-3-7-16)17-10-12-24(13-11-17)19-9-5-4-8-18(19)23(29)30-24/h1-9,14-15,17H,10-13H2,(H,26,27,28)

>  <InChI Key>
PAKZAKJEQWGGBZ-UHFFFAOYSA-N

