
 CHEMBL3731933

 71 76  0  0  0  0  0  0  0  0999 V2000
    6.3612    6.0917   -1.7032 C   0  0  0  0  0
    4.9526    5.9274   -1.1658 C   0  0  0  0  0
    4.2732    4.7135   -1.7555 C   0  0  0  0  0
    3.7584    4.7575   -2.8667 O   0  0  0  0  0
    4.2663    3.4864   -1.0841 N   0  0  0  0  0
    4.7748    3.0809    0.4357 S   0  0  0  0  0
    4.4099    4.1387    1.3461 O   0  0  0  0  0
    4.3651    1.7082    0.6358 O   0  0  0  0  0
    6.4748    2.9966    0.4266 C   0  0  0  0  0
    7.3727    3.2498    1.4368 C   0  0  0  0  0
    7.1834    3.6071    2.7369 N   0  0  0  0  0
    8.2566    3.7486    3.4445 C   0  0  0  0  0
    9.6520    3.6006    2.9637 C   0  0  0  0  0
    9.8482    3.2743    1.6625 C   0  0  0  0  0
    8.6629    3.0529    0.8843 N   0  0  0  0  0
    8.5412    2.6051   -0.4020 N   0  0  0  0  0
    7.2382    2.5722   -0.6559 C   0  0  0  0  0
   11.1484    3.1112    1.1538 N   0  0  0  0  0
   11.6601    2.8232   -0.1307 C   0  0  0  0  0
   12.7693    1.9640   -0.2177 C   0  0  0  0  0
   13.2919    1.5417   -1.4350 C   0  0  0  0  0
   12.7040    1.9771   -2.6179 C   0  0  0  0  0
   11.6301    2.8734   -2.5770 C   0  0  0  0  0
   11.1354    3.3081   -1.3315 C   0  0  0  0  0
   10.9433    3.2804   -3.8489 C   0  0  0  0  0
   13.3377    1.5201    0.9147 F   0  0  0  0  0
   10.7523    3.7383    3.9421 C   0  0  0  0  0
   11.4352    2.7700    4.2523 O   0  0  0  0  0
   10.8156    4.9845    4.5508 N   0  0  0  0  0
   11.2857    5.0579    5.9304 C   0  0  0  0  0
   12.7970    5.2133    6.0153 C   0  0  0  0  0
   13.2713    6.3945    5.1603 C   0  0  0  0  0
   12.7316    6.2946    3.7229 C   0  0  0  0  0
   11.2057    6.1307    3.7278 C   0  0  0  0  0
   14.7578    6.5717    5.2214 C   0  0  0  0  0
   15.7743    5.6523    5.0073 C   0  0  0  0  0
   17.0969    6.0703    5.1739 C   0  0  0  0  0
   17.3863    7.3930    5.5399 C   0  0  0  0  0
   16.3563    8.3121    5.7450 C   0  0  0  0  0
   15.0500    7.8788    5.5893 C   0  0  0  0  0
   13.7893    8.6395    5.7546 C   0  0  0  0  0
   12.7589    7.6245    5.7552 O   0  0  0  0  0
    6.7936    7.0337   -1.3514 H   0  0  0  0  0
    6.3711    6.0972   -2.7981 H   0  0  0  0  0
    7.0129    5.2816   -1.3716 H   0  0  0  0  0
    4.3546    6.8000   -1.4573 H   0  0  0  0  0
    4.9573    5.9172   -0.0777 H   0  0  0  0  0
    3.7304    2.7472   -1.5342 H   0  0  0  0  0
    8.1468    3.9982    4.5132 H   0  0  0  0  0
    6.9093    2.2452   -1.6354 H   0  0  0  0  0
   11.8198    2.8208    1.8722 H   0  0  0  0  0
   14.1345    0.8579   -1.4483 H   0  0  0  0  0
   13.0819    1.6105   -3.5693 H   0  0  0  0  0
   10.3141    4.0193   -1.3176 H   0  0  0  0  0
   10.5066    4.2803   -3.7597 H   0  0  0  0  0
   10.1472    2.5661   -4.0837 H   0  0  0  0  0
   11.6498    3.3041   -4.6862 H   0  0  0  0  0
   10.9710    4.1553    6.4664 H   0  0  0  0  0
   10.7810    5.9095    6.4018 H   0  0  0  0  0
   13.0734    5.3608    7.0671 H   0  0  0  0  0
   13.2753    4.2841    5.6814 H   0  0  0  0  0
   12.9844    7.1940    3.1476 H   0  0  0  0  0
   13.1914    5.4398    3.2098 H   0  0  0  0  0
   10.7144    7.0219    4.1348 H   0  0  0  0  0
   10.8547    5.9974    2.6996 H   0  0  0  0  0
   15.5576    4.6246    4.7311 H   0  0  0  0  0
   17.9097    5.3633    5.0253 H   0  0  0  0  0
   18.4209    7.7015    5.6691 H   0  0  0  0  0
   16.5794    9.3350    6.0313 H   0  0  0  0  0
   13.7435    9.1792    6.7038 H   0  0  0  0  0
   13.6139    9.3191    4.9155 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
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 27 29  1  0  0  0
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 31 32  1  0  0  0
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 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
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 39 40  2  0  0  0
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 41 70  1  0  0  0
 41 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3731933

>  <PubChem CID>
90312380

>  <Formula>
C29H29FN6O5S

>  <Molecular Weight>
592.646000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C29H29FN6O5S/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>
FAMRNXWWAWQYPM-UHFFFAOYSA-N

