
 CHEMBL3728606

 69 73  0  0  0  0  0  0  0  0999 V2000
    6.5441   -0.0405    1.9489 C   0  0  0  0  0
    5.0869    0.2551    1.6463 C   0  0  0  0  0
    4.6257    1.5424    2.2881 C   0  0  0  0  0
    4.3553    1.5835    3.4900 O   0  0  0  0  0
    4.4508    2.7132    1.5406 N   0  0  0  0  0
    5.0831    3.1471    0.0822 S   0  0  0  0  0
    4.8692    2.0914   -0.8770 O   0  0  0  0  0
    4.6207    4.4931   -0.1748 O   0  0  0  0  0
    6.7711    3.3224    0.1425 C   0  0  0  0  0
    7.6053    3.3319    1.2330 C   0  0  0  0  0
    7.3312    3.2261    2.5624 N   0  0  0  0  0
    8.3666    3.1211    3.3331 C   0  0  0  0  0
    9.7976    3.1230    2.9150 C   0  0  0  0  0
   10.0665    3.2575    1.5894 C   0  0  0  0  0
    8.9268    3.3856    0.7226 N   0  0  0  0  0
    8.8766    3.5176   -0.6355 N   0  0  0  0  0
    7.5904    3.4823   -0.9658 C   0  0  0  0  0
   11.3914    3.1788    1.1149 N   0  0  0  0  0
   11.9343    3.1269   -0.1930 C   0  0  0  0  0
   12.8720    2.1212   -0.5113 C   0  0  0  0  0
   13.3759    1.9673   -1.8064 C   0  0  0  0  0
   12.9652    2.8300   -2.8255 C   0  0  0  0  0
   12.0763    3.8638   -2.5134 C   0  0  0  0  0
   11.5883    4.0220   -1.2076 C   0  0  0  0  0
   13.4094    2.6085   -4.2409 C   0  0  0  0  0
   13.4330    1.0326    0.7151 Cl  0  0  0  0  0
   10.7818    2.8668    4.0043 C   0  0  0  0  0
   10.8754    1.7335    4.4792 O   0  0  0  0  0
   11.2719    4.0230    4.6058 N   0  0  0  0  0
   11.4252    3.9927    6.0552 C   0  0  0  0  0
   12.8012    3.5097    6.5112 C   0  0  0  0  0
   13.9883    4.0820    5.7104 C   0  0  0  0  0
   13.6799    4.1536    4.2009 C   0  0  0  0  0
   12.3153    4.7861    3.9239 C   0  0  0  0  0
   14.5712    5.4011    6.2069 C   0  0  0  0  0
   13.7899    6.4952    6.6058 C   0  0  0  0  0
   14.3849    7.7080    6.9654 C   0  0  0  0  0
   15.7661    7.8334    6.9370 C   0  0  0  0  0
   16.5660    6.7666    6.5578 C   0  0  0  0  0
   15.9715    5.5570    6.1937 C   0  0  0  0  0
   16.3308    9.0020    7.2673 F   0  0  0  0  0
    6.7738   -1.0881    1.7319 H   0  0  0  0  0
    6.7881    0.1537    2.9984 H   0  0  0  0  0
    7.2065    0.5716    1.3333 H   0  0  0  0  0
    4.4701   -0.5423    2.0790 H   0  0  0  0  0
    4.8952    0.2337    0.5756 H   0  0  0  0  0
    4.1901    3.5181    2.1058 H   0  0  0  0  0
    8.1966    2.9984    4.4170 H   0  0  0  0  0
    7.3073    3.5542   -2.0081 H   0  0  0  0  0
   11.9879    2.6277    1.7375 H   0  0  0  0  0
   14.0754    1.1632   -2.0238 H   0  0  0  0  0
   11.7358    4.5494   -3.2888 H   0  0  0  0  0
   10.9173    4.8533   -1.0065 H   0  0  0  0  0
   14.3541    2.0557   -4.2768 H   0  0  0  0  0
   13.5676    3.5613   -4.7565 H   0  0  0  0  0
   12.6502    2.0338   -4.7813 H   0  0  0  0  0
   10.6481    3.3479    6.4867 H   0  0  0  0  0
   11.2157    5.0009    6.4209 H   0  0  0  0  0
   12.9218    3.6944    7.5854 H   0  0  0  0  0
   12.8189    2.4182    6.3868 H   0  0  0  0  0
   14.7926    3.3418    5.8366 H   0  0  0  0  0
   14.4617    4.7005    3.6619 H   0  0  0  0  0
   13.6833    3.1295    3.8030 H   0  0  0  0  0
   12.2700    5.8213    4.2773 H   0  0  0  0  0
   12.1345    4.8099    2.8502 H   0  0  0  0  0
   12.7081    6.4450    6.6275 H   0  0  0  0  0
   13.7762    8.5577    7.2585 H   0  0  0  0  0
   17.6448    6.8824    6.5420 H   0  0  0  0  0
   16.6148    4.7343    5.8857 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
 16 17  2  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 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
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 53  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 25 56  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 57  1  0  0  0
 30 58  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 35  1  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
 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
 38 41  1  0  0  0
 39 40  2  0  0  0
 39 68  1  0  0  0
 40 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3728606

>  <PubChem CID>
53377696

>  <Formula>
C28H28ClFN6O4S

>  <Molecular Weight>
599.078000

>  <IUPAC Name>
N-[7-(2-chloro-4-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=C(C=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=C(C=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(33-23-9-4-17(2)14-22(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>
GFDBFZSRTNCHNM-UHFFFAOYSA-N

