
 CHEMBL3729146

 66 70  0  0  0  0  0  0  0  0999 V2000
    0.8020    0.0266   -1.1058 C   0  0  0  0  0
    1.7247   -0.1573    0.0679 C   0  0  0  0  0
    2.5498    0.8868    0.5493 C   0  0  0  0  0
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    2.9785    4.2619    1.3259 C   0  0  0  0  0
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    6.2580    4.2107   -1.2331 C   0  0  0  0  0
    5.8209    3.1029   -1.9626 C   0  0  0  0  0
    4.7107    2.5673   -1.4528 N   0  0  0  0  0
    4.4084    3.3671   -0.3800 N   0  0  0  0  0
    7.6299    5.1329   -1.6301 S   0  0  0  0  0
    8.7218    4.2474   -1.2823 O   0  0  0  0  0
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    6.8877    7.5001   -0.5530 C   0  0  0  0  0
    5.8854    7.5864   -1.2513 O   0  0  0  0  0
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    0.4669    2.6212    2.1907 C   0  0  0  0  0
   -0.5029    1.7985    3.0332 C   0  0  0  0  0
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   -0.4058    4.7021    3.1901 C   0  0  0  0  0
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   -2.7754    2.3634    1.1253 C   0  0  0  0  0
   -3.8389    2.5706    0.2396 C   0  0  0  0  0
   -5.0104    3.1791    0.6785 C   0  0  0  0  0
   -5.1237    3.5735    2.0066 C   0  0  0  0  0
   -4.0603    3.3691    2.8888 C   0  0  0  0  0
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    0.0035   -0.7236   -1.1002 H   0  0  0  0  0
    1.3649   -0.0751   -2.0388 H   0  0  0  0  0
    4.0371    1.4073    2.0591 H   0  0  0  0  0
    4.0688   -0.8101    3.1133 H   0  0  0  0  0
    1.1572   -2.2404    0.3381 H   0  0  0  0  0
    2.5371    2.0690   -1.0078 H   0  0  0  0  0
    4.1031    5.8698    2.3766 H   0  0  0  0  0
    6.2639    2.6631   -2.8486 H   0  0  0  0  0
    8.6004    6.3830   -0.0258 H   0  0  0  0  0
    7.7385    9.3826   -0.0402 H   0  0  0  0  0
    7.9275    8.1411    1.2238 H   0  0  0  0  0
    6.3439    8.8968    0.9657 H   0  0  0  0  0
    1.4135    2.1099    2.2693 H   0  0  0  0  0
    0.1337    2.6745    1.1511 H   0  0  0  0  0
   -0.7631    0.8726    2.5063 H   0  0  0  0  0
    0.0391    1.4793    3.9348 H   0  0  0  0  0
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   -0.6528    3.6100    5.0187 H   0  0  0  0  0
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   -1.8955    1.8625    0.7351 H   0  0  0  0  0
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   -5.8362    3.3360   -0.0101 H   0  0  0  0  0
   -6.0415    4.0352    2.3610 H   0  0  0  0  0
   -4.1874    3.6696    3.9270 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
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  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
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 39 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3729146

>  <PubChem CID>
71179018

>  <Formula>
C27H27FN6O4S

>  <Molecular Weight>
550.609000

>  <IUPAC Name>
N-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C=CC(=C1)F)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)C)C(=O)N4CCC(CC4)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)F)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)C)C(=O)N4CCC(CC4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H27FN6O4S/c1-17-14-21(28)8-9-23(17)31-25-22(15-29-26-24(16-30-34(25)26)39(37,38)32-18(2)35)27(36)33-12-10-20(11-13-33)19-6-4-3-5-7-19/h3-9,14-16,20,31H,10-13H2,1-2H3,(H,32,35)

>  <InChI Key>
IOGZMPOKCONFIQ-UHFFFAOYSA-N

