
 CHEMBL3728121

 71 76  0  0  0  0  0  0  0  0999 V2000
    4.1867    1.1144    4.7850 C   0  0  0  0  0
    3.8651    2.2536    3.8334 C   0  0  0  0  0
    4.4192    2.0312    2.4361 C   0  0  0  0  0
    4.9955    1.0096    2.0928 O   0  0  0  0  0
    4.2213    3.1251    1.5797 N   0  0  0  0  0
    4.9409    3.3023    0.0932 S   0  0  0  0  0
    4.6394    2.1760   -0.7507 O   0  0  0  0  0
    4.6331    4.6541   -0.3227 O   0  0  0  0  0
    6.6390    3.3265    0.2133 C   0  0  0  0  0
    7.4050    3.3385    1.3512 C   0  0  0  0  0
    7.0679    3.3239    2.6667 N   0  0  0  0  0
    8.0630    3.3637    3.4918 C   0  0  0  0  0
    9.5052    3.5021    3.1433 C   0  0  0  0  0
    9.8453    3.3992    1.8347 C   0  0  0  0  0
    8.7419    3.3547    0.9162 N   0  0  0  0  0
    8.8133    3.4057   -0.4494 N   0  0  0  0  0
    7.5411    3.3920   -0.8550 C   0  0  0  0  0
   11.1034    3.4466    1.1944 N   0  0  0  0  0
   12.2770    2.6660    1.4592 C   0  0  0  0  0
   13.1245    2.2561    0.4078 C   0  0  0  0  0
   14.2962    1.5185    0.6427 C   0  0  0  0  0
   14.6718    1.1882    1.9420 C   0  0  0  0  0
   13.8753    1.6001    3.0088 C   0  0  0  0  0
   12.7102    2.3403    2.7468 C   0  0  0  0  0
   14.2495    1.3279    4.4366 C   0  0  0  0  0
   12.7332    2.6382   -1.2369 Cl  0  0  0  0  0
   10.3673    3.8137    4.2905 C   0  0  0  0  0
   10.4837    2.9813    5.1875 O   0  0  0  0  0
   10.9645    5.0574    4.3147 N   0  0  0  0  0
   11.9997    5.3334    5.3024 C   0  0  0  0  0
   13.2485    5.8643    4.6061 C   0  0  0  0  0
   12.9132    7.0649    3.7096 C   0  0  0  0  0
   11.7603    6.7614    2.7459 C   0  0  0  0  0
   10.5662    6.2059    3.5022 C   0  0  0  0  0
   14.1126    7.5816    2.9829 C   0  0  0  0  0
   14.9454    6.9353    2.0816 C   0  0  0  0  0
   16.0101    7.6502    1.5317 C   0  0  0  0  0
   16.2237    8.9912    1.8850 C   0  0  0  0  0
   15.3717    9.6322    2.7858 C   0  0  0  0  0
   14.3206    8.9098    3.3238 C   0  0  0  0  0
   13.2719    9.3545    4.2691 C   0  0  0  0  0
   12.5097    8.1666    4.5759 O   0  0  0  0  0
    3.7414    1.3021    5.7677 H   0  0  0  0  0
    5.2677    1.0063    4.9162 H   0  0  0  0  0
    3.7960    0.1631    4.4100 H   0  0  0  0  0
    4.2787    3.1849    4.2324 H   0  0  0  0  0
    2.7775    2.3695    3.7532 H   0  0  0  0  0
    3.8360    3.9923    1.9354 H   0  0  0  0  0
    7.8425    3.3256    4.5711 H   0  0  0  0  0
    7.3198    3.4348   -1.9145 H   0  0  0  0  0
   10.9601    3.4489    0.1708 H   0  0  0  0  0
   14.9208    1.1980   -0.1838 H   0  0  0  0  0
   15.5797    0.6207    2.1224 H   0  0  0  0  0
   12.1770    2.6643    3.6122 H   0  0  0  0  0
   13.3551    1.0984    5.0289 H   0  0  0  0  0
   14.7374    2.2073    4.8701 H   0  0  0  0  0
   14.9228    0.4700    4.5190 H   0  0  0  0  0
   12.2581    4.4283    5.8635 H   0  0  0  0  0
   11.6001    6.0596    6.0182 H   0  0  0  0  0
   13.9843    6.1447    5.3706 H   0  0  0  0  0
   13.6928    5.0602    4.0068 H   0  0  0  0  0
   11.4455    7.6698    2.2134 H   0  0  0  0  0
   12.0805    6.0364    1.9878 H   0  0  0  0  0
   10.1537    6.9577    4.1879 H   0  0  0  0  0
    9.7597    5.9604    2.8062 H   0  0  0  0  0
   14.7782    5.8985    1.8021 H   0  0  0  0  0
   16.6778    7.1663    0.8237 H   0  0  0  0  0
   17.0581    9.5351    1.4488 H   0  0  0  0  0
   15.5330   10.6718    3.0538 H   0  0  0  0  0
   13.6899    9.7442    5.2020 H   0  0  0  0  0
   12.5986   10.0883    3.8151 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
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 14 18  1  0  0  0
 15 16  1  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 22 23  1  0  0  0
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 25 57  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 34  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
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 32 33  1  0  0  0
 32 42  1  0  0  0
 32 35  1  0  0  0
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 33 63  1  0  0  0
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 34 65  1  0  0  0
 35 40  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 36 66  1  0  0  0
 37 38  2  0  0  0
 37 67  1  0  0  0
 38 39  1  0  0  0
 38 68  1  0  0  0
 39 40  2  0  0  0
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 41 42  1  0  0  0
 41 70  1  0  0  0
 41 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3728121

>  <PubChem CID>
90312567

>  <Formula>
C29H29ClN6O5S

>  <Molecular Weight>
609.098000

>  <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]sulfonylpropanamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=CC(=C3)C)Cl)C(=O)N4CCC5(CC4)C6=CC=CC=C6CO5

>  <Isomeric SMILES>
CCC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=CC(=C3)C)Cl)C(=O)N4CCC5(CC4)C6=CC=CC=C6CO5

>  <InChI Std. ID>
InChI=1S/C29H29ClN6O5S/c1-3-25(37)34-42(39,40)24-16-32-36-26(33-23-14-18(2)8-9-22(23)30)20(15-31-27(24)36)28(38)35-12-10-29(11-13-35)21-7-5-4-6-19(21)17-41-29/h4-9,14-16,33H,3,10-13,17H2,1-2H3,(H,34,37)

>  <InChI Key>
FJZQVWCJEJOGKS-UHFFFAOYSA-N

