
 CHEMBL3728353

 71 76  0  0  0  0  0  0  0  0999 V2000
    5.0204    0.2913   -5.9103 C   0  0  0  0  0
    4.6066    1.6555   -5.3897 C   0  0  0  0  0
    4.9444    1.8177   -3.9237 C   0  0  0  0  0
    5.0360    0.8799   -3.1491 O   0  0  0  0  0
    5.1347    3.1446   -3.5279 N   0  0  0  0  0
    5.1453    3.6697   -1.9544 S   0  0  0  0  0
    5.1453    5.1128   -2.0607 O   0  0  0  0  0
    4.1126    2.9846   -1.2119 O   0  0  0  0  0
    6.5996    3.2398   -1.1700 C   0  0  0  0  0
    7.5492    4.0610   -0.6058 C   0  0  0  0  0
    7.6870    5.4126   -0.5669 N   0  0  0  0  0
    8.5863    5.8605    0.2501 C   0  0  0  0  0
    9.4787    5.0591    1.1477 C   0  0  0  0  0
    9.4616    3.7233    0.9323 C   0  0  0  0  0
    8.4434    3.2197    0.0648 N   0  0  0  0  0
    8.1644    1.9043   -0.1858 N   0  0  0  0  0
    7.0268    1.9361   -0.8887 C   0  0  0  0  0
   10.2674    2.7367    1.5259 N   0  0  0  0  0
   11.6495    2.5413    1.2269 C   0  0  0  0  0
   12.1798    1.2419    1.3212 C   0  0  0  0  0
   13.5155    0.9597    1.0368 C   0  0  0  0  0
   14.3798    1.9935    0.6733 C   0  0  0  0  0
   13.8901    3.3027    0.6552 C   0  0  0  0  0
   12.5425    3.5714    0.9276 C   0  0  0  0  0
   15.8104    1.7268    0.3154 C   0  0  0  0  0
   11.3659    0.2267    1.6528 F   0  0  0  0  0
   10.3608    5.8622    2.0230 C   0  0  0  0  0
   11.0153    6.7497    1.4633 O   0  0  0  0  0
   10.3266    5.7392    3.3962 N   0  0  0  0  0
    9.7098    4.6836    4.2051 C   0  0  0  0  0
   10.7121    4.1331    5.2350 C   0  0  0  0  0
   11.3595    5.2630    6.0550 C   0  0  0  0  0
   11.9149    6.3659    5.1472 C   0  0  0  0  0
   10.8543    6.8513    4.1814 C   0  0  0  0  0
   12.4217    4.8211    7.0173 C   0  0  0  0  0
   13.7073    4.3613    6.7658 C   0  0  0  0  0
   14.5687    4.1612    7.8469 C   0  0  0  0  0
   14.1355    4.4083    9.1576 C   0  0  0  0  0
   12.8342    4.8503    9.4010 C   0  0  0  0  0
   11.9964    5.0570    8.3167 C   0  0  0  0  0
   10.6016    5.5539    8.2992 C   0  0  0  0  0
   10.3328    5.8514    6.9093 O   0  0  0  0  0
    4.8197    0.2136   -6.9830 H   0  0  0  0  0
    4.4711   -0.5077   -5.4015 H   0  0  0  0  0
    6.0896    0.1192   -5.7453 H   0  0  0  0  0
    3.5273    1.7972   -5.5105 H   0  0  0  0  0
    5.1188    2.4315   -5.9686 H   0  0  0  0  0
    5.0016    3.9129   -4.1783 H   0  0  0  0  0
    8.7272    6.9548    0.3020 H   0  0  0  0  0
    6.5508    0.9986   -1.1516 H   0  0  0  0  0
    9.8146    1.8156    1.3939 H   0  0  0  0  0
   13.8577   -0.0698    1.0870 H   0  0  0  0  0
   14.5517    4.1330    0.4132 H   0  0  0  0  0
   12.2321    4.6061    0.8772 H   0  0  0  0  0
   15.9940    0.6569    0.1742 H   0  0  0  0  0
   16.4743    2.0929    1.1035 H   0  0  0  0  0
   16.0606    2.2281   -0.6265 H   0  0  0  0  0
    9.3265    3.8708    3.5914 H   0  0  0  0  0
    8.8440    5.1262    4.7129 H   0  0  0  0  0
   10.1843    3.4337    5.8964 H   0  0  0  0  0
   11.4877    3.5624    4.7092 H   0  0  0  0  0
   12.2639    7.2199    5.7418 H   0  0  0  0  0
   12.7735    5.9933    4.5727 H   0  0  0  0  0
   10.0111    7.3071    4.7151 H   0  0  0  0  0
   11.2776    7.6358    3.5460 H   0  0  0  0  0
   14.0570    4.1949    5.7515 H   0  0  0  0  0
   15.5897    3.8306    7.6707 H   0  0  0  0  0
   14.8236    4.2654    9.9876 H   0  0  0  0  0
   12.5019    5.0504   10.4144 H   0  0  0  0  0
    9.8962    4.7884    8.6353 H   0  0  0  0  0
   10.4759    6.4718    8.8788 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  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 48  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
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 13 14  2  0  0  0
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 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 25  1  0  0  0
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 23 53  1  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 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 58  1  0  0  0
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 31 32  1  0  0  0
 31 60  1  0  0  0
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 32 33  1  0  0  0
 32 42  1  0  0  0
 32 35  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
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 34 65  1  0  0  0
 35 40  1  0  0  0
 35 36  2  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
 38 68  1  0  0  0
 39 40  2  0  0  0
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 41 42  1  0  0  0
 41 70  1  0  0  0
 41 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3728353

>  <PubChem CID>
90313026

>  <Formula>
C29H29FN6O5S

>  <Molecular Weight>
592.646000

>  <IUPAC Name>
N-[7-(2-fluoro-4-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=C(C=C3)C)F)C(=O)N4CCC5(CC4)C6=CC=CC=C6CO5

>  <Isomeric SMILES>
CCC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=C(C=C3)C)F)C(=O)N4CCC5(CC4)C6=CC=CC=C6CO5

>  <InChI Std. ID>
InChI=1S/C29H29FN6O5S/c1-3-25(37)34-42(39,40)24-16-32-36-26(33-23-9-8-18(2)14-22(23)30)20(15-31-27(24)36)28(38)35-12-10-29(11-13-35)21-7-5-4-6-19(21)17-41-29/h4-9,14-16,33H,3,10-13,17H2,1-2H3,(H,34,37)

>  <InChI Key>
BXRQGEPVLAGBMU-UHFFFAOYSA-N

