
 CHEMBL3729178

 71 76  0  0  0  0  0  0  0  0999 V2000
   12.0664   -0.2785    0.5606 C   0  0  0  0  0
   11.5663    0.8864   -0.2748 C   0  0  0  0  0
   10.1254    0.9970   -0.2191 N   0  0  0  0  0
    9.4647    1.9577   -0.9356 C   0  0  0  0  0
    9.9793    2.6483   -1.7979 O   0  0  0  0  0
    8.1438    2.0634   -0.5429 N   0  0  0  0  0
    7.0710    3.1884   -1.1025 S   0  0  0  0  0
    6.9433    3.0809   -2.5393 O   0  0  0  0  0
    5.9065    3.0564   -0.2520 O   0  0  0  0  0
    7.5588    4.7931   -0.8263 C   0  0  0  0  0
    8.6392    5.2929   -0.1379 C   0  0  0  0  0
    9.6704    4.7030    0.5273 N   0  0  0  0  0
   10.5903    5.5105    0.9582 C   0  0  0  0  0
   10.6018    7.0100    0.8818 C   0  0  0  0  0
    9.5560    7.5728    0.2383 C   0  0  0  0  0
    8.5529    6.6858   -0.2619 N   0  0  0  0  0
    7.4073    7.0618   -0.9107 N   0  0  0  0  0
    6.8394    5.9083   -1.2697 C   0  0  0  0  0
    9.2495    8.9119    0.0122 N   0  0  0  0  0
   10.0330   10.0466   -0.2903 C   0  0  0  0  0
    9.4638   11.3323   -0.1396 C   0  0  0  0  0
   10.2163   12.4929   -0.3311 C   0  0  0  0  0
   11.5606   12.3939   -0.6779 C   0  0  0  0  0
   12.1482   11.1367   -0.8561 C   0  0  0  0  0
   11.3804    9.9763   -0.6577 C   0  0  0  0  0
   13.6040   11.0210   -1.1985 C   0  0  0  0  0
    7.8045   11.5160    0.3243 Cl  0  0  0  0  0
   11.7873    7.6566    1.4937 C   0  0  0  0  0
   12.9009    7.1994    1.2341 O   0  0  0  0  0
   11.6198    8.6426    2.4134 N   0  0  0  0  0
   10.4905    9.2459    3.1087 C   0  0  0  0  0
   11.5237    9.9294    3.9555 C   0  0  0  0  0
   12.6146    9.0688    3.4004 C   0  0  0  0  0
   11.7140   11.4129    3.9023 C   0  0  0  0  0
   11.5906   11.4099    5.3491 N   0  0  0  0  0
   11.3368    9.9941    5.4323 C   0  0  0  0  0
   12.3836   12.2033    6.2094 C   0  0  0  0  0
   12.3112   13.6035    6.1127 C   0  0  0  0  0
   13.0317   14.4225    6.9867 C   0  0  0  0  0
   13.8473   13.8432    7.9480 C   0  0  0  0  0
   13.9556   12.4631    8.0519 C   0  0  0  0  0
   13.2162   11.6481    7.1895 C   0  0  0  0  0
   14.5368   14.6233    8.7919 F   0  0  0  0  0
   13.1584   -0.3088    0.5606 H   0  0  0  0  0
   11.6944   -1.2311    0.1664 H   0  0  0  0  0
   11.7253   -0.1924    1.5965 H   0  0  0  0  0
   11.8706    0.7706   -1.3212 H   0  0  0  0  0
   11.9874    1.8251    0.0969 H   0  0  0  0  0
    9.6361    0.5512    0.5398 H   0  0  0  0  0
    7.7646    1.4973    0.1985 H   0  0  0  0  0
   11.4575    5.0614    1.4722 H   0  0  0  0  0
    5.9152    5.9279   -1.8355 H   0  0  0  0  0
    8.2835    9.0335   -0.3251 H   0  0  0  0  0
    9.7626   13.4718   -0.2016 H   0  0  0  0  0
   12.1447   13.3016   -0.8143 H   0  0  0  0  0
   11.8546    9.0133   -0.8196 H   0  0  0  0  0
   13.7656   10.2252   -1.9336 H   0  0  0  0  0
   14.1820   10.7982   -0.2954 H   0  0  0  0  0
   13.9849   11.9512   -1.6349 H   0  0  0  0  0
    9.8637    8.5063    3.6131 H   0  0  0  0  0
    9.8772    9.9117    2.5049 H   0  0  0  0  0
   13.4771    9.5725    2.9561 H   0  0  0  0  0
   12.9460    8.2390    4.0365 H   0  0  0  0  0
   10.9235   11.9956    3.4293 H   0  0  0  0  0
   12.6941   11.7580    3.5589 H   0  0  0  0  0
   12.0520    9.4188    6.0227 H   0  0  0  0  0
   10.3233    9.8070    5.7957 H   0  0  0  0  0
   11.6572   14.0619    5.3735 H   0  0  0  0  0
   12.9515   15.5010    6.9302 H   0  0  0  0  0
   14.6051   12.0278    8.8045 H   0  0  0  0  0
   13.3190   10.5726    7.2946 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  4  1  0  0  0
  3 49  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 50  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
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 19 20  1  0  0  0
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 21 22  1  0  0  0
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 31 32  1  0  0  0
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 35 37  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 68  1  0  0  0
 39 40  2  0  0  0
 39 69  1  0  0  0
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 41 42  2  0  0  0
 41 70  1  0  0  0
 42 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3729178

>  <PubChem CID>
53377695

>  <Formula>
C28H28ClFN8O4S

>  <Molecular Weight>
627.092000

>  <IUPAC Name>
1-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCNC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=CC(=C3)C)Cl)C(=O)N4CC5(C4)CN(C5)C6=CC=C(C=C6)F

>  <Isomeric SMILES>
CCNC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=CC(=C3)C)Cl)C(=O)N4CC5(C4)CN(C5)C6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C28H28ClFN8O4S/c1-3-31-27(40)35-43(41,42)23-12-33-38-24(34-22-10-17(2)4-9-21(22)29)20(11-32-25(23)38)26(39)37-15-28(16-37)13-36(14-28)19-7-5-18(30)6-8-19/h4-12,34H,3,13-16H2,1-2H3,(H2,31,35,40)

>  <InChI Key>
IIOCLGRLBNEJNC-UHFFFAOYSA-N

