
 CHEMBL3732868

 63 67  0  0  0  0  0  0  0  0999 V2000
    6.4386    0.7180    3.0449 C   0  0  0  0  0
    5.4813    1.6995    2.4294 C   0  0  0  0  0
    5.2994    2.8102    2.9088 O   0  0  0  0  0
    4.8916    1.2757    1.2324 N   0  0  0  0  0
    3.9620    2.2610    0.2671 S   0  0  0  0  0
    3.8218    1.5835   -1.0038 O   0  0  0  0  0
    2.8106    2.7174    1.0116 O   0  0  0  0  0
    4.8485    3.6654   -0.0986 C   0  0  0  0  0
    6.1773    3.7382   -0.4399 C   0  0  0  0  0
    7.1387    2.7869   -0.6239 N   0  0  0  0  0
    8.3508    3.2443   -0.7196 C   0  0  0  0  0
    8.7798    4.6700   -0.5899 C   0  0  0  0  0
    7.7895    5.5879   -0.6485 C   0  0  0  0  0
    6.4628    5.1024   -0.5231 N   0  0  0  0  0
    5.3443    5.8695   -0.3360 N   0  0  0  0  0
    4.3888    4.9832   -0.0378 C   0  0  0  0  0
    7.9014    6.9829   -0.6567 N   0  0  0  0  0
    8.4316    7.7912   -1.7070 C   0  0  0  0  0
    8.7139    7.4025   -3.0322 C   0  0  0  0  0
    9.2210    8.3348   -3.9527 C   0  0  0  0  0
    9.4334    9.6621   -3.5856 C   0  0  0  0  0
    9.1265   10.0681   -2.2920 C   0  0  0  0  0
    8.6278    9.1435   -1.3683 C   0  0  0  0  0
    9.3783   11.7005   -1.8218 Cl  0  0  0  0  0
    8.3923    5.8288   -3.6714 Cl  0  0  0  0  0
   10.2260    4.9156   -0.4131 C   0  0  0  0  0
   11.0015    4.4509   -1.2489 O   0  0  0  0  0
   10.6591    5.4501    0.7954 N   0  0  0  0  0
    9.8293    5.9735    1.8793 C   0  0  0  0  0
   10.3327    7.3477    2.3421 C   0  0  0  0  0
   11.8796    7.4518    2.3890 C   0  0  0  0  0
   12.4944    6.0426    2.3790 C   0  0  0  0  0
   12.0756    5.2782    1.1218 C   0  0  0  0  0
   12.5546    8.3104    1.3202 C   0  0  0  0  0
   13.8755    8.7462    1.5402 C   0  0  0  0  0
   14.5607    9.4864    0.5747 C   0  0  0  0  0
   13.9266    9.8099   -0.6153 C   0  0  0  0  0
   12.6285    9.3905   -0.8625 C   0  0  0  0  0
   11.9519    8.6314    0.0959 C   0  0  0  0  0
   14.5795   10.5230   -1.5422 F   0  0  0  0  0
    6.2012   -0.3054    2.7433 H   0  0  0  0  0
    6.3709    0.7827    4.1348 H   0  0  0  0  0
    7.4556    0.9637    2.7283 H   0  0  0  0  0
    5.2295    0.4526    0.7438 H   0  0  0  0  0
    9.1659    2.5212   -0.8993 H   0  0  0  0  0
    3.4006    5.3399    0.2282 H   0  0  0  0  0
    6.9766    7.3783   -0.4192 H   0  0  0  0  0
    9.4390    8.0306   -4.9751 H   0  0  0  0  0
    9.8244   10.3716   -4.3092 H   0  0  0  0  0
    8.4060    9.4843   -0.3586 H   0  0  0  0  0
    9.8835    5.2502    2.7029 H   0  0  0  0  0
    8.7739    6.0400    1.6242 H   0  0  0  0  0
    9.8860    8.1391    1.7314 H   0  0  0  0  0
    9.9350    7.5130    3.3523 H   0  0  0  0  0
   12.1209    7.9301    3.3490 H   0  0  0  0  0
   13.5875    6.0660    2.4523 H   0  0  0  0  0
   12.1465    5.5014    3.2696 H   0  0  0  0  0
   12.6789    5.5835    0.2597 H   0  0  0  0  0
   12.2533    4.2061    1.2739 H   0  0  0  0  0
   14.3887    8.4921    2.4654 H   0  0  0  0  0
   15.5846    9.8036    0.7407 H   0  0  0  0  0
   12.1570    9.6431   -1.8060 H   0  0  0  0  0
   10.9573    8.2747   -0.1445 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5  8  1  0  0  0
  5  7  2  0  0  0
  5  6  2  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 26 28  1  0  0  0
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 28 33  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 51  1  0  0  0
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 31 32  1  0  0  0
 31 34  1  0  0  0
 31 55  1  0  0  0
 32 33  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 60  1  0  0  0
 36 37  2  0  0  0
 36 61  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  2  0  0  0
 38 62  1  0  0  0
 39 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3732868

>  <PubChem CID>
71179036

>  <Formula>
C26H23Cl2FN6O4S

>  <Molecular Weight>
605.466000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C26H23Cl2FN6O4S/c1-15(36)33-40(38,39)23-14-31-35-24(32-22-12-18(27)4-7-21(22)28)20(13-30-25(23)35)26(37)34-10-8-17(9-11-34)16-2-5-19(29)6-3-16/h2-7,12-14,17,32H,8-11H2,1H3,(H,33,36)

>  <InChI Key>
IFRQXNGNBGDPND-UHFFFAOYSA-N

