
 CHEMBL3731219

 66 70  0  0  0  0  0  0  0  0999 V2000
    5.4156   -0.7629    3.1692 C   0  0  0  0  0
    4.4975    0.2355    2.4883 C   0  0  0  0  0
    5.1492    0.8797    1.2856 C   0  0  0  0  0
    5.9953    0.3239    0.6015 O   0  0  0  0  0
    4.6732    2.1654    1.0106 N   0  0  0  0  0
    5.2724    3.1702   -0.1590 S   0  0  0  0  0
    5.2027    2.5204   -1.4472 O   0  0  0  0  0
    4.6286    4.4484    0.0656 O   0  0  0  0  0
    6.9174    3.5174    0.0772 C   0  0  0  0  0
    7.7309    3.2641    1.1596 C   0  0  0  0  0
    7.4990    2.6689    2.3711 N   0  0  0  0  0
    8.5080    2.6544    3.1888 C   0  0  0  0  0
    9.8628    3.1968    2.9356 C   0  0  0  0  0
   10.0993    3.7279    1.7158 C   0  0  0  0  0
    8.9943    3.7905    0.8099 N   0  0  0  0  0
    8.9491    4.3963   -0.4146 N   0  0  0  0  0
    7.6984    4.2226   -0.8393 C   0  0  0  0  0
   11.3180    4.2924    1.3308 N   0  0  0  0  0
   12.0022    4.0879    0.1037 C   0  0  0  0  0
   11.9477    2.9257   -0.6971 C   0  0  0  0  0
   12.6593    2.8560   -1.9029 C   0  0  0  0  0
   13.4535    3.9244   -2.3189 C   0  0  0  0  0
   13.5409    5.0601   -1.5234 C   0  0  0  0  0
   12.8281    5.1436   -0.3266 C   0  0  0  0  0
   14.5430    6.3682   -2.0145 Cl  0  0  0  0  0
   11.1196    1.4787   -0.2239 Cl  0  0  0  0  0
   10.8525    3.3134    4.0219 C   0  0  0  0  0
   10.9653    4.4072    4.5722 O   0  0  0  0  0
   11.6018    2.2018    4.3927 N   0  0  0  0  0
   11.3406    0.8631    3.8517 C   0  0  0  0  0
   12.4057   -0.1752    4.1811 C   0  0  0  0  0
   12.8638   -0.1575    5.6427 C   0  0  0  0  0
   13.3051    1.2605    6.0116 C   0  0  0  0  0
   12.2768    2.3315    5.6891 C   0  0  0  0  0
   11.8954   -0.7965    6.6311 C   0  0  0  0  0
   12.2984   -1.9556    7.3236 C   0  0  0  0  0
   11.4585   -2.5706    8.2542 C   0  0  0  0  0
   10.2040   -2.0352    8.5044 C   0  0  0  0  0
    9.7747   -0.8973    7.8363 C   0  0  0  0  0
   10.6162   -0.2848    6.9058 C   0  0  0  0  0
    9.3964   -2.6174    9.3997 F   0  0  0  0  0
    4.9237   -1.1951    4.0466 H   0  0  0  0  0
    6.3428   -0.2810    3.4973 H   0  0  0  0  0
    5.6838   -1.5799    2.4922 H   0  0  0  0  0
    4.2192    1.0113    3.2114 H   0  0  0  0  0
    3.5797   -0.2588    2.1532 H   0  0  0  0  0
    4.0216    2.6322    1.6341 H   0  0  0  0  0
    8.3629    2.1923    4.1819 H   0  0  0  0  0
    7.4067    4.6300   -1.7997 H   0  0  0  0  0
   11.9734    4.4605    2.0935 H   0  0  0  0  0
   12.6067    1.9603   -2.5188 H   0  0  0  0  0
   14.0029    3.8565   -3.2532 H   0  0  0  0  0
   12.8931    6.0509    0.2703 H   0  0  0  0  0
   11.2571    0.9422    2.7650 H   0  0  0  0  0
   10.3623    0.5371    4.2102 H   0  0  0  0  0
   13.2821    0.0305    3.5515 H   0  0  0  0  0
   12.0508   -1.1740    3.8964 H   0  0  0  0  0
   13.7800   -0.7677    5.6755 H   0  0  0  0  0
   13.5842    1.3224    7.0701 H   0  0  0  0  0
   14.2164    1.4903    5.4408 H   0  0  0  0  0
   11.5017    2.3665    6.4619 H   0  0  0  0  0
   12.7740    3.3087    5.7290 H   0  0  0  0  0
   13.2803   -2.3905    7.1468 H   0  0  0  0  0
   11.7759   -3.4603    8.7873 H   0  0  0  0  0
    8.7891   -0.4908    8.0475 H   0  0  0  0  0
   10.2383    0.6040    6.4136 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  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 47  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
 10 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
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 19 24  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  2  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
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 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
 31 56  1  0  0  0
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 32 33  1  0  0  0
 32 35  1  0  0  0
 32 58  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 34 61  1  0  0  0
 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
 38 41  1  0  0  0
 39 40  2  0  0  0
 39 65  1  0  0  0
 40 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3731219

>  <PubChem CID>
71178912

>  <Formula>
C27H25Cl2FN6O4S

>  <Molecular Weight>
619.493000

>  <IUPAC Name>
N-[7-(2,5-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide

>  <XlogP>
5.0

>  <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)Cl)Cl)C(=O)N4CCC(CC4)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
CCC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=CC(=C3)Cl)Cl)C(=O)N4CCC(CC4)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C27H25Cl2FN6O4S/c1-2-24(37)34-41(39,40)23-15-32-36-25(33-22-13-18(28)5-8-21(22)29)20(14-31-26(23)36)27(38)35-11-9-17(10-12-35)16-3-6-19(30)7-4-16/h3-8,13-15,17,33H,2,9-12H2,1H3,(H,34,37)

>  <InChI Key>
IREOMVANQSRQLX-UHFFFAOYSA-N

