
 CHEMBL3727981

 67 71  0  0  0  0  0  0  0  0999 V2000
    2.6354   -0.7929    0.9612 C   0  0  0  0  0
    1.9531   -0.1965   -0.2397 C   0  0  0  0  0
    2.1127    1.1574   -0.6168 C   0  0  0  0  0
    1.4272    1.6241   -1.7571 C   0  0  0  0  0
    0.6518    0.7686   -2.5391 C   0  0  0  0  0
    0.5358   -0.5615   -2.1777 C   0  0  0  0  0
    1.1730   -1.0490   -1.0436 C   0  0  0  0  0
   -0.2006   -1.3883   -2.9312 F   0  0  0  0  0
    2.9421    2.0302    0.1707 N   0  0  0  0  0
    3.2463    3.3252   -0.2819 C   0  0  0  0  0
    2.5359    4.4627   -0.0757 C   0  0  0  0  0
    2.9810    5.6315   -0.8922 C   0  0  0  0  0
    4.1051    5.7597   -1.5335 N   0  0  0  0  0
    4.9351    4.6821   -1.4325 C   0  0  0  0  0
    6.2936    4.5269   -1.5515 C   0  0  0  0  0
    6.5427    3.1577   -1.4428 C   0  0  0  0  0
    5.4379    2.4753   -1.1283 N   0  0  0  0  0
    4.4874    3.4476   -0.9562 N   0  0  0  0  0
    7.4586    5.7483   -1.7131 S   0  0  0  0  0
    8.5150    5.3608   -0.8026 O   0  0  0  0  0
    7.6887    5.8136   -3.1381 O   0  0  0  0  0
    6.8577    7.2092   -1.2453 N   0  0  0  0  0
    6.4183    7.5437    0.3031 S   0  0  0  0  0
    5.8063    8.8536    0.2583 O   0  0  0  0  0
    5.6915    6.4331    0.8845 O   0  0  0  0  0
    7.9579    7.6970    1.1760 C   0  0  0  0  0
    1.3285    4.5636    0.7896 C   0  0  0  0  0
    0.4573    3.6975    0.7333 O   0  0  0  0  0
    1.2040    5.6951    1.6255 N   0  0  0  0  0
    2.3596    6.4955    2.0681 C   0  0  0  0  0
    1.9762    7.8115    2.7525 C   0  0  0  0  0
    0.9640    7.6001    3.8926 C   0  0  0  0  0
   -0.2666    6.9590    3.2221 C   0  0  0  0  0
    0.0785    5.6251    2.5639 C   0  0  0  0  0
    1.4961    6.8475    5.1154 C   0  0  0  0  0
    2.8680    6.7922    5.4181 C   0  0  0  0  0
    3.3430    6.0825    6.5255 C   0  0  0  0  0
    2.4538    5.4338    7.3734 C   0  0  0  0  0
    1.0888    5.5138    7.1252 C   0  0  0  0  0
    0.6156    6.2239    6.0173 C   0  0  0  0  0
    2.7773   -0.0574    1.7581 H   0  0  0  0  0
    3.6087   -1.2015    0.6715 H   0  0  0  0  0
    2.0305   -1.6024    1.3858 H   0  0  0  0  0
    1.4940    2.6605   -2.0696 H   0  0  0  0  0
    0.1440    1.1375   -3.4235 H   0  0  0  0  0
    1.0526   -2.0989   -0.7920 H   0  0  0  0  0
    3.8226    1.5093    0.2863 H   0  0  0  0  0
    2.2567    6.4623   -0.9493 H   0  0  0  0  0
    7.4819    2.6270   -1.5443 H   0  0  0  0  0
    6.2376    7.6243   -1.9330 H   0  0  0  0  0
    8.3711    6.7031    1.3479 H   0  0  0  0  0
    7.7394    8.1635    2.1401 H   0  0  0  0  0
    8.6395    8.3254    0.6040 H   0  0  0  0  0
    2.9879    6.7558    1.2184 H   0  0  0  0  0
    2.9654    5.8626    2.7241 H   0  0  0  0  0
    2.8725    8.3396    3.0950 H   0  0  0  0  0
    1.5217    8.4751    2.0027 H   0  0  0  0  0
    0.6672    8.5919    4.2625 H   0  0  0  0  0
   -1.0966    6.8272    3.9232 H   0  0  0  0  0
   -0.6437    7.6443    2.4500 H   0  0  0  0  0
    0.3287    4.8724    3.3210 H   0  0  0  0  0
   -0.8093    5.2622    2.0329 H   0  0  0  0  0
    3.6067    7.2919    4.7982 H   0  0  0  0  0
    4.4111    6.0387    6.7227 H   0  0  0  0  0
    2.8224    4.8771    8.2304 H   0  0  0  0  0
    0.3860    5.0232    7.7939 H   0  0  0  0  0
   -0.4608    6.2729    5.8778 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  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 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 48  1  0  0  0
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 19 22  1  0  0  0
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 22 23  1  0  0  0
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 23 26  1  0  0  0
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 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 54  1  0  0  0
 30 55  1  0  0  0
 31 32  1  0  0  0
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 32 33  1  0  0  0
 32 35  1  0  0  0
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 33 34  1  0  0  0
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 33 60  1  0  0  0
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 34 62  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 63  1  0  0  0
 37 38  2  0  0  0
 37 64  1  0  0  0
 38 39  1  0  0  0
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 39 40  2  0  0  0
 39 66  1  0  0  0
 40 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3727981

>  <PubChem CID>
90313145

>  <Formula>
C26H27FN6O5S2

>  <Molecular Weight>
586.657000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

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

>  <InChI Std. ID>
InChI=1S/C26H27FN6O5S2/c1-17-14-20(27)8-9-22(17)30-24-21(26(34)32-12-10-19(11-13-32)18-6-4-3-5-7-18)15-28-25-23(16-29-33(24)25)40(37,38)31-39(2,35)36/h3-9,14-16,19,30-31H,10-13H2,1-2H3

>  <InChI Key>
KSUHNVGQYGLZSX-UHFFFAOYSA-N

