
 CHEMBL3730752

 63 67  0  0  0  0  0  0  0  0999 V2000
    8.4786   -1.1596    0.6662 C   0  0  0  0  0
    7.4642   -0.2439    0.0396 C   0  0  0  0  0
    7.5482    0.1272   -1.1222 O   0  0  0  0  0
    6.4070    0.1024    0.8834 N   0  0  0  0  0
    5.1818    1.1377    0.4896 S   0  0  0  0  0
    4.5021    0.6703   -0.6974 O   0  0  0  0  0
    4.4574    1.3639    1.7190 O   0  0  0  0  0
    5.7438    2.6921    0.0870 C   0  0  0  0  0
    7.0046    3.2382    0.1707 C   0  0  0  0  0
    8.2161    2.7483    0.5549 N   0  0  0  0  0
    9.2077    3.5873    0.4934 C   0  0  0  0  0
    9.1768    5.0447    0.0940 C   0  0  0  0  0
    7.9363    5.4927   -0.2094 C   0  0  0  0  0
    6.8589    4.5672   -0.2287 N   0  0  0  0  0
    5.5705    4.8543   -0.5868 N   0  0  0  0  0
    4.9100    3.7158   -0.3751 C   0  0  0  0  0
    7.5615    6.8005   -0.5264 N   0  0  0  0  0
    7.2748    7.8013    0.4443 C   0  0  0  0  0
    6.8681    9.0690   -0.0130 C   0  0  0  0  0
    6.5268   10.0912    0.8660 C   0  0  0  0  0
    6.5888    9.8554    2.2359 C   0  0  0  0  0
    7.0080    8.6110    2.6989 C   0  0  0  0  0
    7.3638    7.5891    1.8217 C   0  0  0  0  0
    7.0565    8.3854    4.0179 F   0  0  0  0  0
    6.7894    9.2991   -1.3337 F   0  0  0  0  0
   10.4676    5.7915    0.2682 C   0  0  0  0  0
   11.1978    5.3641    1.1732 O   0  0  0  0  0
   10.8970    6.8374   -0.5453 N   0  0  0  0  0
   10.3391    7.1758   -1.8507 C   0  0  0  0  0
   10.5880    8.6344   -2.2479 C   0  0  0  0  0
   12.0400    9.1130   -2.0810 C   0  0  0  0  0
   12.5587    8.7044   -0.6965 C   0  0  0  0  0
   12.3033    7.2363   -0.3760 C   0  0  0  0  0
   13.0125    8.7660   -3.2058 C   0  0  0  0  0
   14.0808    9.6470   -3.4693 C   0  0  0  0  0
   14.9925    9.3911   -4.4989 C   0  0  0  0  0
   14.8534    8.2464   -5.2689 C   0  0  0  0  0
   13.8201    7.3570   -5.0295 C   0  0  0  0  0
   12.9047    7.6204   -4.0074 C   0  0  0  0  0
   15.7224    7.9971   -6.2563 F   0  0  0  0  0
    8.4685   -1.0731    1.7567 H   0  0  0  0  0
    9.4770   -0.8930    0.3093 H   0  0  0  0  0
    8.2504   -2.1903    0.3849 H   0  0  0  0  0
    6.3744   -0.2032    1.8502 H   0  0  0  0  0
   10.2029    3.1997    0.7746 H   0  0  0  0  0
    3.8426    3.6807   -0.5610 H   0  0  0  0  0
    6.7228    6.7709   -1.1297 H   0  0  0  0  0
    6.2070   11.0515    0.4759 H   0  0  0  0  0
    6.3119   10.6275    2.9465 H   0  0  0  0  0
    7.6687    6.6374    2.2415 H   0  0  0  0  0
    9.2772    6.9912   -1.9145 H   0  0  0  0  0
   10.7663    6.4656   -2.5578 H   0  0  0  0  0
   10.2347    8.8158   -3.2698 H   0  0  0  0  0
    9.9631    9.2606   -1.5938 H   0  0  0  0  0
   11.9852   10.2127   -2.0848 H   0  0  0  0  0
   13.6283    8.9239   -0.5911 H   0  0  0  0  0
   12.0414    9.3114    0.0592 H   0  0  0  0  0
   12.9055    6.5885   -1.0245 H   0  0  0  0  0
   12.6356    7.0536    0.6517 H   0  0  0  0  0
   14.2060   10.5529   -2.8780 H   0  0  0  0  0
   15.8058   10.0788   -4.7055 H   0  0  0  0  0
   13.7223    6.4646   -5.6388 H   0  0  0  0  0
   12.1119    6.8991   -3.8789 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
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
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 22 24  1  0  0  0
 23 50  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 33  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 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>
CHEMBL3730752

>  <PubChem CID>
53377924

>  <Formula>
C26H23F3N6O4S

>  <Molecular Weight>
572.563000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

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

>  <InChI Std. ID>
InChI=1S/C26H23F3N6O4S/c1-15(36)33-40(38,39)23-14-31-35-24(32-22-12-19(28)6-7-21(22)29)20(13-30-25(23)35)26(37)34-10-8-17(9-11-34)16-2-4-18(27)5-3-16/h2-7,12-14,17,32H,8-11H2,1H3,(H,33,36)

>  <InChI Key>
HNJDWVGCHDOSAQ-UHFFFAOYSA-N

