
 CHEMBL3727436

 71 75  0  0  0  0  0  0  0  0999 V2000
    7.5159    1.2025   -5.4422 C   0  0  0  0  0
    7.5927    2.4920   -4.6455 C   0  0  0  0  0
    8.7781    2.5239   -3.8132 N   0  0  0  0  0
    8.9106    2.5883   -2.4614 C   0  0  0  0  0
   10.0362    2.6374   -1.9775 O   0  0  0  0  0
    7.7633    2.6300   -1.6902 N   0  0  0  0  0
    7.7779    2.8437   -0.0401 S   0  0  0  0  0
    6.4381    3.2428    0.3349 O   0  0  0  0  0
    8.4189    1.7090    0.5844 O   0  0  0  0  0
    8.7531    4.1859    0.3372 C   0  0  0  0  0
    8.6297    5.4655   -0.1484 C   0  0  0  0  0
    7.6959    6.0660   -0.9406 N   0  0  0  0  0
    8.0147    7.2490   -1.3644 C   0  0  0  0  0
    9.3109    7.9579   -1.1623 C   0  0  0  0  0
   10.1104    7.4348   -0.2009 C   0  0  0  0  0
    9.7684    6.1460    0.2974 N   0  0  0  0  0
   10.5098    5.3742    1.1493 N   0  0  0  0  0
    9.9014    4.1845    1.1328 C   0  0  0  0  0
   11.3234    7.9564    0.2835 N   0  0  0  0  0
   11.3461    8.8572    1.4089 C   0  0  0  0  0
   12.4638    8.8921    2.2693 C   0  0  0  0  0
   12.5254    9.7858    3.3435 C   0  0  0  0  0
   11.4838   10.6861    3.5620 C   0  0  0  0  0
   10.3798   10.7015    2.7056 C   0  0  0  0  0
   10.3273    9.7966    1.6327 C   0  0  0  0  0
    9.2838   11.7069    2.9077 C   0  0  0  0  0
   13.7864    7.7979    2.0465 Cl  0  0  0  0  0
    9.6203    9.1632   -1.9786 C   0  0  0  0  0
   10.0321   10.1919   -1.4478 O   0  0  0  0  0
    9.3556    9.0967   -3.3642 N   0  0  0  0  0
    9.3734    7.8316   -4.1134 C   0  0  0  0  0
    8.6991    7.9531   -5.4746 C   0  0  0  0  0
    9.3752    9.0263   -6.3328 C   0  0  0  0  0
    9.3328   10.3583   -5.5706 C   0  0  0  0  0
    9.7561   10.2972   -4.1015 C   0  0  0  0  0
   10.7217    8.5367   -6.8550 C   0  0  0  0  0
   11.9504    8.8391   -6.2502 C   0  0  0  0  0
   13.1436    8.2912   -6.7288 C   0  0  0  0  0
   13.1206    7.4461   -7.8272 C   0  0  0  0  0
   11.9249    7.1384   -8.4586 C   0  0  0  0  0
   10.7316    7.6785   -7.9734 C   0  0  0  0  0
   14.2647    6.9176   -8.2794 F   0  0  0  0  0
    6.6091    1.1859   -6.0550 H   0  0  0  0  0
    7.5023    0.3304   -4.7806 H   0  0  0  0  0
    8.3789    1.1029   -6.1095 H   0  0  0  0  0
    6.6862    2.6170   -4.0513 H   0  0  0  0  0
    7.6652    3.3437   -5.3299 H   0  0  0  0  0
    9.6782    2.4936   -4.2772 H   0  0  0  0  0
    6.8444    2.7542   -2.0875 H   0  0  0  0  0
    7.2708    7.7991   -1.9661 H   0  0  0  0  0
   10.3363    3.3605    1.6871 H   0  0  0  0  0
   11.9253    7.1709    0.5823 H   0  0  0  0  0
   13.3836    9.7881    4.0105 H   0  0  0  0  0
   11.5426   11.3834    4.3951 H   0  0  0  0  0
    9.4760    9.8490    0.9623 H   0  0  0  0  0
    8.4302   11.5070    2.2512 H   0  0  0  0  0
    9.6530   12.7136    2.6883 H   0  0  0  0  0
    8.9213   11.6718    3.9400 H   0  0  0  0  0
    8.8636    7.0394   -3.5674 H   0  0  0  0  0
   10.4163    7.5108   -4.2018 H   0  0  0  0  0
    8.7012    6.9799   -5.9798 H   0  0  0  0  0
    7.6445    8.2256   -5.3288 H   0  0  0  0  0
    8.7517    9.1804   -7.2263 H   0  0  0  0  0
    9.9110   11.1293   -6.0936 H   0  0  0  0  0
    8.2890   10.7045   -5.5862 H   0  0  0  0  0
   10.8408   10.3963   -4.0033 H   0  0  0  0  0
    9.3354   11.1717   -3.5881 H   0  0  0  0  0
   12.0203    9.4861   -5.3853 H   0  0  0  0  0
   14.0878    8.5166   -6.2424 H   0  0  0  0  0
   11.9277    6.4767   -9.3185 H   0  0  0  0  0
    9.8004    7.4173   -8.4735 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  4  1  0  0  0
  3 48  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 14 15  2  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
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 17 18  2  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 26  1  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
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 34 35  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 68  1  0  0  0
 38 39  2  0  0  0
 38 69  1  0  0  0
 39 40  1  0  0  0
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 40 41  2  0  0  0
 40 70  1  0  0  0
 41 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3727436

>  <PubChem CID>
71178991

>  <Formula>
C28H29ClFN7O4S

>  <Molecular Weight>
614.093000

>  <IUPAC Name>
1-[7-(2-chloro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C28H29ClFN7O4S/c1-3-31-28(39)35-42(40,41)24-16-33-37-25(34-23-14-17(2)4-9-22(23)29)21(15-32-26(24)37)27(38)36-12-10-19(11-13-36)18-5-7-20(30)8-6-18/h4-9,14-16,19,34H,3,10-13H2,1-2H3,(H2,31,35,39)

>  <InChI Key>
SLPKOJIFSYDSPG-UHFFFAOYSA-N

