
 CHEMBL3732278

 68 73  0  0  0  0  0  0  0  0999 V2000
    2.5285   -1.3065   -3.1024 C   0  0  0  0  0
    3.3954   -0.9280   -1.9385 C   0  0  0  0  0
    3.7636    0.4135   -1.7561 C   0  0  0  0  0
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    4.6829   -1.5195    0.0215 C   0  0  0  0  0
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    5.9896    0.2386    1.5794 Cl  0  0  0  0  0
    4.7721    2.1824   -0.3819 N   0  0  0  0  0
    4.0382    3.3166   -0.7255 C   0  0  0  0  0
    2.7066    3.4433   -0.9330 C   0  0  0  0  0
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    4.2262    5.7643   -1.0188 C   0  0  0  0  0
    5.1759    6.7018   -0.6726 C   0  0  0  0  0
    6.2889    5.9730   -0.2386 C   0  0  0  0  0
    6.0897    4.6519   -0.2858 N   0  0  0  0  0
    4.7931    4.5235   -0.7013 N   0  0  0  0  0
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    3.6755    8.7345   -0.6737 O   0  0  0  0  0
    6.0056    8.8752    0.2588 O   0  0  0  0  0
    5.6046    8.9237   -2.2363 N   0  0  0  0  0
    6.8698    8.6486   -2.7616 C   0  0  0  0  0
    7.6698    7.9003   -2.2198 O   0  0  0  0  0
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    1.6404    2.4210   -0.7547 C   0  0  0  0  0
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    2.3222    1.9441    1.6554 C   0  0  0  0  0
    1.6082    2.3324    2.9369 C   0  0  0  0  0
    0.3890    1.4449    3.1877 C   0  0  0  0  0
   -0.5235    1.3961    1.9559 C   0  0  0  0  0
    0.2607    1.0100    0.7011 C   0  0  0  0  0
   -0.3303    1.8692    4.4298 C   0  0  0  0  0
   -0.9033    3.0932    4.7447 C   0  0  0  0  0
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   -0.9108    0.9666    6.5939 C   0  0  0  0  0
   -0.3275    0.8280    5.3454 C   0  0  0  0  0
    0.3754   -0.3422    4.7702 C   0  0  0  0  0
    0.8471    0.0940    3.4750 O   0  0  0  0  0
    1.7684   -0.5378   -3.2823 H   0  0  0  0  0
    1.9981   -2.2454   -2.9099 H   0  0  0  0  0
    3.1381   -1.4221   -4.0024 H   0  0  0  0  0
    3.4174    1.1457   -2.4831 H   0  0  0  0  0
    5.0361   -2.2761    0.7176 H   0  0  0  0  0
    3.5983   -2.9393   -1.1730 H   0  0  0  0  0
    5.6933    2.3855    0.0165 H   0  0  0  0  0
    1.2267    4.8038   -1.8436 H   0  0  0  0  0
    7.2478    6.3525    0.1028 H   0  0  0  0  0
    4.9483    9.5489   -2.6955 H   0  0  0  0  0
    6.3374    9.2831   -4.7361 H   0  0  0  0  0
    8.0593    8.9097   -4.5116 H   0  0  0  0  0
    7.3881   10.4142   -3.8333 H   0  0  0  0  0
    3.1311    2.6570    1.5099 H   0  0  0  0  0
    2.7671    0.9472    1.7572 H   0  0  0  0  0
    2.3213    2.2542    3.7691 H   0  0  0  0  0
    1.3079    3.3850    2.8642 H   0  0  0  0  0
   -1.3322    0.6701    2.1026 H   0  0  0  0  0
   -0.9898    2.3768    1.7962 H   0  0  0  0  0
    0.6400   -0.0159    0.7720 H   0  0  0  0  0
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   -0.8917    3.9184    4.0397 H   0  0  0  0  0
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    1.2418   -0.6357    5.3692 H   0  0  0  0  0
   -0.2963   -1.1936    4.6273 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 46  1  0  0  0
  7 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
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 11 26  1  0  0  0
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 26 28  1  0  0  0
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 28 29  1  0  0  0
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 34 35  2  0  0  0
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 35 63  1  0  0  0
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 37 38  1  0  0  0
 37 65  1  0  0  0
 38 39  2  0  0  0
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 40 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3732278

>  <PubChem CID>
90313170

>  <Formula>
C28H27ClN6O5S

>  <Molecular Weight>
595.071000

>  <IUPAC Name>
N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=C(C=C1)Cl)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)C)C(=O)N4CCC5(CC4)C6=CC=CC=C6CO5

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)Cl)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)C)C(=O)N4CCC5(CC4)C6=CC=CC=C6CO5

>  <InChI Std. ID>
InChI=1S/C28H27ClN6O5S/c1-17-7-8-22(29)23(13-17)32-25-20(14-30-26-24(15-31-35(25)26)41(38,39)33-18(2)36)27(37)34-11-9-28(10-12-34)21-6-4-3-5-19(21)16-40-28/h3-8,13-15,32H,9-12,16H2,1-2H3,(H,33,36)

>  <InChI Key>
UCVKVXZPNANIBM-UHFFFAOYSA-N

