
 CHEMBL3730157

 69 73  0  0  0  0  0  0  0  0999 V2000
    8.4931   -2.0297   -1.1197 C   0  0  0  0  0
    7.5646   -1.2073   -1.9962 C   0  0  0  0  0
    6.4685   -0.5636   -1.1796 C   0  0  0  0  0
    5.8511   -1.1871   -0.3231 O   0  0  0  0  0
    6.0674    0.7509   -1.4380 N   0  0  0  0  0
    6.7826    1.9405   -2.3213 S   0  0  0  0  0
    7.2979    1.4146   -3.5627 O   0  0  0  0  0
    5.8633    3.0594   -2.3086 O   0  0  0  0  0
    8.1462    2.5765   -1.5278 C   0  0  0  0  0
    8.7403    2.2164   -0.3370 C   0  0  0  0  0
    8.5267    1.2107    0.5538 N   0  0  0  0  0
    9.2342    1.2639    1.6459 C   0  0  0  0  0
   10.2414    2.3142    2.0544 C   0  0  0  0  0
   10.3376    3.3375    1.1713 C   0  0  0  0  0
    9.6687    3.2245   -0.0747 N   0  0  0  0  0
    9.7989    4.0826   -1.1313 N   0  0  0  0  0
    8.8595    3.6876   -1.9912 C   0  0  0  0  0
   11.0098    4.5506    1.3220 N   0  0  0  0  0
   10.5400    5.6272    2.1454 C   0  0  0  0  0
   11.1131    6.9096    2.0001 C   0  0  0  0  0
   10.7278    7.9679    2.8250 C   0  0  0  0  0
    9.7809    7.7616    3.8267 C   0  0  0  0  0
    9.2213    6.4956    4.0145 C   0  0  0  0  0
    9.6128    5.4373    3.1796 C   0  0  0  0  0
    8.2206    6.2413    5.1040 C   0  0  0  0  0
   12.3065    7.2117    0.7857 Cl  0  0  0  0  0
   10.8012    2.1760    3.4402 C   0  0  0  0  0
   10.0189    1.7206    4.2851 O   0  0  0  0  0
   12.1307    2.4516    3.7823 N   0  0  0  0  0
   12.4070    2.3516    5.2195 C   0  0  0  0  0
   13.8405    2.6011    5.6867 C   0  0  0  0  0
   14.6257    3.6406    4.8812 C   0  0  0  0  0
   14.4825    3.2832    3.3998 C   0  0  0  0  0
   13.0241    3.2739    2.9686 C   0  0  0  0  0
   14.3565    5.1139    5.1846 C   0  0  0  0  0
   13.1348    5.6035    5.6730 C   0  0  0  0  0
   12.9569    6.9612    5.9570 C   0  0  0  0  0
   14.0001    7.8485    5.7499 C   0  0  0  0  0
   15.2162    7.4036    5.2543 C   0  0  0  0  0
   15.3916    6.0454    4.9685 C   0  0  0  0  0
   13.8307    9.1464    6.0334 F   0  0  0  0  0
    9.2481   -2.5297   -1.7334 H   0  0  0  0  0
    7.9470   -2.7936   -0.5578 H   0  0  0  0  0
    9.0106   -1.3899   -0.3989 H   0  0  0  0  0
    7.0841   -1.8487   -2.7438 H   0  0  0  0  0
    8.1728   -0.4769   -2.5240 H   0  0  0  0  0
    5.3305    1.0919   -0.8269 H   0  0  0  0  0
    9.0749    0.4585    2.3845 H   0  0  0  0  0
    8.7165    4.2448   -2.9096 H   0  0  0  0  0
   11.1995    4.9674    0.3936 H   0  0  0  0  0
   11.1668    8.9537    2.6948 H   0  0  0  0  0
    9.4897    8.5950    4.4624 H   0  0  0  0  0
    9.1614    4.4666    3.3576 H   0  0  0  0  0
    8.6347    5.5404    5.8363 H   0  0  0  0  0
    7.3027    5.8192    4.6817 H   0  0  0  0  0
    7.9542    7.1640    5.6287 H   0  0  0  0  0
   12.1153    1.3442    5.5457 H   0  0  0  0  0
   11.7168    3.0250    5.7366 H   0  0  0  0  0
   13.8465    2.8454    6.7558 H   0  0  0  0  0
   14.3792    1.6465    5.5977 H   0  0  0  0  0
   15.6806    3.4810    5.1512 H   0  0  0  0  0
   15.0452    3.9842    2.7714 H   0  0  0  0  0
   14.9124    2.2882    3.2255 H   0  0  0  0  0
   12.6639    4.2990    3.0395 H   0  0  0  0  0
   12.9676    2.9366    1.9299 H   0  0  0  0  0
   12.2851    4.9571    5.8459 H   0  0  0  0  0
   12.0079    7.3252    6.3382 H   0  0  0  0  0
   16.0222    8.1135    5.0973 H   0  0  0  0  0
   16.3547    5.7159    4.5833 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
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 11 12  2  0  0  0
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 18 19  1  0  0  0
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 20 21  1  0  0  0
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 23 25  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
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 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 62  1  0  0  0
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 34 65  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 66  1  0  0  0
 37 38  2  0  0  0
 37 67  1  0  0  0
 38 39  1  0  0  0
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 39 40  2  0  0  0
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 40 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3730157

>  <PubChem CID>
71178958

>  <Formula>
C28H28ClFN6O4S

>  <Molecular Weight>
599.078000

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

>  <XlogP>
4.8

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

>  <InChI Std. ID>
InChI=1S/C28H28ClFN6O4S/c1-3-25(37)34-41(39,40)24-16-32-36-26(33-23-14-17(2)4-9-22(23)29)21(15-31-27(24)36)28(38)35-12-10-19(11-13-35)18-5-7-20(30)8-6-18/h4-9,14-16,19,33H,3,10-13H2,1-2H3,(H,34,37)

>  <InChI Key>
ROXXCBAGOXVFQD-UHFFFAOYSA-N

