
 CHEMBL3729504

 66 70  0  0  0  0  0  0  0  0999 V2000
    4.7013    7.8225    1.4060 C   0  0  0  0  0
    3.3726    7.1022    1.2859 C   0  0  0  0  0
    3.5178    5.6663    1.7266 C   0  0  0  0  0
    3.5793    5.3495    2.9066 O   0  0  0  0  0
    3.6400    4.7419    0.6864 N   0  0  0  0  0
    3.8011    3.1092    0.9187 S   0  0  0  0  0
    2.6687    2.6276    1.6808 O   0  0  0  0  0
    4.1253    2.5397   -0.3700 O   0  0  0  0  0
    5.1659    2.7947    1.8853 C   0  0  0  0  0
    6.4724    3.1725    1.6702 C   0  0  0  0  0
    7.0826    3.8908    0.6863 N   0  0  0  0  0
    8.3811    3.9233    0.7433 C   0  0  0  0  0
    9.2785    3.3087    1.7855 C   0  0  0  0  0
    8.6251    2.6377    2.7612 C   0  0  0  0  0
    7.2034    2.5976    2.7131 N   0  0  0  0  0
    6.3852    1.9829    3.6211 N   0  0  0  0  0
    5.1659    2.0829    3.0870 C   0  0  0  0  0
    9.1865    1.9691    3.8561 N   0  0  0  0  0
    9.5845    0.5979    3.8212 C   0  0  0  0  0
    9.6247   -0.1058    5.0423 C   0  0  0  0  0
   10.0258   -1.4341    5.1185 C   0  0  0  0  0
   10.4261   -2.0844    3.9564 C   0  0  0  0  0
   10.4296   -1.3882    2.7496 C   0  0  0  0  0
   10.0283   -0.0542    2.6708 C   0  0  0  0  0
   10.8308   -2.0170    1.6372 F   0  0  0  0  0
    9.2378    0.5187    6.1676 F   0  0  0  0  0
   10.7394    3.3560    1.4985 C   0  0  0  0  0
   11.0446    3.1605    0.3146 O   0  0  0  0  0
   11.7120    3.6868    2.4392 N   0  0  0  0  0
   11.4324    4.3168    3.7307 C   0  0  0  0  0
   12.6014    4.1865    4.7092 C   0  0  0  0  0
   13.9071    4.7638    4.1286 C   0  0  0  0  0
   14.1935    3.9869    2.8352 C   0  0  0  0  0
   13.0232    3.9936    1.8548 C   0  0  0  0  0
   13.8978    6.2909    4.0401 C   0  0  0  0  0
   13.6334    7.0397    5.2048 C   0  0  0  0  0
   13.5894    8.4359    5.1764 C   0  0  0  0  0
   13.8272    9.1029    3.9851 C   0  0  0  0  0
   14.1300    8.3991    2.8296 C   0  0  0  0  0
   14.1791    7.0016    2.8607 C   0  0  0  0  0
   13.7759   10.4406    3.9519 F   0  0  0  0  0
    4.5994    8.8668    1.0957 H   0  0  0  0  0
    5.4632    7.3481    0.7791 H   0  0  0  0  0
    5.0641    7.8062    2.4393 H   0  0  0  0  0
    3.0035    7.1474    0.2557 H   0  0  0  0  0
    2.6205    7.5805    1.9230 H   0  0  0  0  0
    3.7118    5.0205   -0.2861 H   0  0  0  0  0
    8.9067    4.4785   -0.0537 H   0  0  0  0  0
    4.3241    1.6325    3.6019 H   0  0  0  0  0
    8.5105    2.0112    4.6390 H   0  0  0  0  0
   10.0193   -1.9452    6.0754 H   0  0  0  0  0
   10.7402   -3.1229    3.9807 H   0  0  0  0  0
   10.0642    0.4361    1.7048 H   0  0  0  0  0
   10.5508    3.8837    4.1941 H   0  0  0  0  0
   11.1952    5.3688    3.5407 H   0  0  0  0  0
   12.3379    4.6539    5.6637 H   0  0  0  0  0
   12.7606    3.1204    4.9303 H   0  0  0  0  0
   14.7247    4.5227    4.8235 H   0  0  0  0  0
   15.1017    4.3515    2.3408 H   0  0  0  0  0
   14.4012    2.9414    3.1035 H   0  0  0  0  0
   12.9239    4.9708    1.3699 H   0  0  0  0  0
   13.2491    3.2756    1.0570 H   0  0  0  0  0
   13.4639    6.5403    6.1566 H   0  0  0  0  0
   13.3750    9.0029    6.0765 H   0  0  0  0  0
   14.3313    8.9397    1.9099 H   0  0  0  0  0
   14.4462    6.4957    1.9379 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 52  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 53  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 54  1  0  0  0
 30 55  1  0  0  0
 31 32  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 32 58  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 63  1  0  0  0
 37 38  2  0  0  0
 37 64  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  2  0  0  0
 39 65  1  0  0  0
 40 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3729504

>  <PubChem CID>
53377925

>  <Formula>
C27H25F3N6O4S

>  <Molecular Weight>
586.590000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(=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>
CCC(=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/C27H25F3N6O4S/c1-2-24(37)34-41(39,40)23-15-32-36-25(33-22-13-19(29)7-8-21(22)30)20(14-31-26(23)36)27(38)35-11-9-17(10-12-35)16-3-5-18(28)6-4-16/h3-8,13-15,17,33H,2,9-12H2,1H3,(H,34,37)

>  <InChI Key>
SLNUZAWMGXRSNS-UHFFFAOYSA-N

