
 CHEMBL3731105

 69 73  0  0  0  0  0  0  0  0999 V2000
    7.0223    5.9280   -1.7528 C   0  0  0  0  0
    5.5979    5.9256   -1.2274 C   0  0  0  0  0
    4.7645    4.8584   -1.8965 C   0  0  0  0  0
    4.3230    5.0198   -3.0297 O   0  0  0  0  0
    4.5252    3.6272   -1.2755 N   0  0  0  0  0
    4.8787    3.1104    0.2533 S   0  0  0  0  0
    4.5505    4.1678    1.1810 O   0  0  0  0  0
    4.3250    1.7818    0.3666 O   0  0  0  0  0
    6.5584    2.8661    0.3576 C   0  0  0  0  0
    7.4094    3.0206    1.4266 C   0  0  0  0  0
    7.1850    3.3425    2.7310 N   0  0  0  0  0
    8.2289    3.3439    3.4984 C   0  0  0  0  0
    9.6360    3.1014    3.0820 C   0  0  0  0  0
    9.8628    2.8774    1.7674 C   0  0  0  0  0
    8.7054    2.7600    0.9330 N   0  0  0  0  0
    8.6372    2.3441   -0.3705 N   0  0  0  0  0
    7.3482    2.3921   -0.6891 C   0  0  0  0  0
   11.1317    2.6610    1.2268 N   0  0  0  0  0
   11.6978    3.1171    0.0113 C   0  0  0  0  0
   12.9234    2.5682   -0.4015 C   0  0  0  0  0
   13.5039    2.8802   -1.6286 C   0  0  0  0  0
   12.8567    3.7585   -2.4935 C   0  0  0  0  0
   11.6460    4.3472   -2.1140 C   0  0  0  0  0
   11.0833    4.0270   -0.8622 C   0  0  0  0  0
   10.9061    5.2466   -3.0617 C   0  0  0  0  0
   13.5636    1.7137    0.4142 F   0  0  0  0  0
   10.6609    3.0391    4.1454 C   0  0  0  0  0
   10.9141    1.9600    4.6718 O   0  0  0  0  0
   11.0863    4.2655    4.6391 N   0  0  0  0  0
   11.5387    4.3117    6.0236 C   0  0  0  0  0
   13.0423    4.0904    6.1576 C   0  0  0  0  0
   13.8991    4.8759    5.1439 C   0  0  0  0  0
   13.2682    4.8953    3.7343 C   0  0  0  0  0
   11.7692    5.2056    3.7555 C   0  0  0  0  0
   14.3362    6.2678    5.5879 C   0  0  0  0  0
   13.4660    7.2130    6.1501 C   0  0  0  0  0
   13.9228    8.4859    6.5058 C   0  0  0  0  0
   15.2524    8.8240    6.3002 C   0  0  0  0  0
   16.1376    7.9120    5.7465 C   0  0  0  0  0
   15.6810    6.6411    5.3905 C   0  0  0  0  0
   15.6838   10.0469    6.6350 F   0  0  0  0  0
    7.5856    6.7596   -1.3191 H   0  0  0  0  0
    7.0444    6.0283   -2.8418 H   0  0  0  0  0
    7.5444    5.0044   -1.4990 H   0  0  0  0  0
    5.1298    6.8897   -1.4588 H   0  0  0  0  0
    5.5956    5.8400   -0.1423 H   0  0  0  0  0
    3.9072    2.9941   -1.7787 H   0  0  0  0  0
    8.0857    3.5574    4.5715 H   0  0  0  0  0
    7.0497    2.0994   -1.6883 H   0  0  0  0  0
   11.8359    2.2913    1.8663 H   0  0  0  0  0
   14.4455    2.4193   -1.9095 H   0  0  0  0  0
   13.2961    3.9738   -3.4648 H   0  0  0  0  0
   10.1398    4.4941   -0.5951 H   0  0  0  0  0
   10.5101    6.1219   -2.5357 H   0  0  0  0  0
   10.0765    4.7015   -3.5233 H   0  0  0  0  0
   11.5628    5.6130   -3.8592 H   0  0  0  0  0
   11.0004    3.5582    6.6116 H   0  0  0  0  0
   11.2380    5.2810    6.4294 H   0  0  0  0  0
   13.3589    4.2938    7.1872 H   0  0  0  0  0
   13.2298    3.0206    5.9865 H   0  0  0  0  0
   14.8282    4.2937    5.0578 H   0  0  0  0  0
   13.7885    5.6033    3.0793 H   0  0  0  0  0
   13.4069    3.9001    3.2922 H   0  0  0  0  0
   11.5765    6.2206    4.1182 H   0  0  0  0  0
   11.3710    5.1397    2.7403 H   0  0  0  0  0
   12.4185    6.9947    6.3169 H   0  0  0  0  0
   13.2459    9.2166    6.9380 H   0  0  0  0  0
   17.1741    8.1934    5.5915 H   0  0  0  0  0
   16.3891    5.9395    4.9523 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
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 11 12  2  0  0  0
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 15 16  1  0  0  0
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 23 25  1  0  0  0
 24 53  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
 30 57  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 63  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
 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>
CHEMBL3731105

>  <PubChem CID>
53378028

>  <Formula>
C28H28F2N6O4S

>  <Molecular Weight>
582.627000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C28H28F2N6O4S/c1-3-25(37)34-41(39,40)24-16-32-36-26(33-23-14-17(2)4-9-22(23)30)21(15-31-27(24)36)28(38)35-12-10-19(11-13-35)18-5-7-20(29)8-6-18/h4-9,14-16,19,33H,3,10-13H2,1-2H3,(H,34,37)

>  <InChI Key>
UGMBPDNGSYBTQH-UHFFFAOYSA-N

