
 CHEMBL3732825

 68 73  0  0  0  0  0  0  0  0999 V2000
    6.6993    6.0045   -1.9167 C   0  0  0  0  0
    5.2909    5.9853   -1.3522 C   0  0  0  0  0
    4.5024    4.8041   -1.8670 C   0  0  0  0  0
    3.9918    4.8249   -2.9814 O   0  0  0  0  0
    4.3790    3.6283   -1.1194 N   0  0  0  0  0
    4.8691    3.2729    0.4192 S   0  0  0  0  0
    4.5783    4.3993    1.2692 O   0  0  0  0  0
    4.3728    1.9427    0.6958 O   0  0  0  0  0
    6.5605    3.0806    0.4125 C   0  0  0  0  0
    7.4768    3.3288    1.4081 C   0  0  0  0  0
    7.3220    3.7464    2.6964 N   0  0  0  0  0
    8.4081    3.8370    3.3964 C   0  0  0  0  0
    9.7853    3.5857    2.9102 C   0  0  0  0  0
    9.9457    3.2275    1.6132 C   0  0  0  0  0
    8.7473    3.0421    0.8541 N   0  0  0  0  0
    8.5982    2.5388   -0.4089 N   0  0  0  0  0
    7.2914    2.5563   -0.6507 C   0  0  0  0  0
   11.2196    2.9672    1.0926 N   0  0  0  0  0
   11.7432    2.8292   -0.2103 C   0  0  0  0  0
   12.8835    2.0134   -0.4064 C   0  0  0  0  0
   13.4016    1.7622   -1.6768 C   0  0  0  0  0
   12.7853    2.3352   -2.7761 C   0  0  0  0  0
   11.6938    3.1792   -2.6220 C   0  0  0  0  0
   11.1887    3.4382   -1.3419 C   0  0  0  0  0
   13.2558    2.0798   -4.0032 F   0  0  0  0  0
   13.6966    1.3043    0.9527 Cl  0  0  0  0  0
   10.9233    3.6419    3.8544 C   0  0  0  0  0
   11.6010    2.6360    4.0448 O   0  0  0  0  0
   11.1007    4.8361    4.5347 N   0  0  0  0  0
   11.9391    4.8235    5.7299 C   0  0  0  0  0
   13.3870    5.1540    5.3909 C   0  0  0  0  0
   13.4728    6.4811    4.6237 C   0  0  0  0  0
   12.5276    6.4901    3.4087 C   0  0  0  0  0
   11.0985    6.1161    3.8237 C   0  0  0  0  0
   14.8854    6.8300    4.2681 C   0  0  0  0  0
   15.8289    6.1028    3.5562 C   0  0  0  0  0
   17.1062    6.6452    3.3943 C   0  0  0  0  0
   17.4217    7.8997    3.9358 C   0  0  0  0  0
   16.4630    8.6255    4.6440 C   0  0  0  0  0
   15.2036    8.0704    4.8027 C   0  0  0  0  0
   14.0257    8.6277    5.5062 C   0  0  0  0  0
   13.0613    7.5507    5.5256 O   0  0  0  0  0
    7.2020    6.9393   -1.6498 H   0  0  0  0  0
    6.6944    5.9150   -3.0075 H   0  0  0  0  0
    7.2988    5.1829   -1.5214 H   0  0  0  0  0
    4.7627    6.8883   -1.6830 H   0  0  0  0  0
    5.3143    6.0319   -0.2650 H   0  0  0  0  0
    3.7780    2.9138   -1.5233 H   0  0  0  0  0
    8.3222    4.1254    4.4577 H   0  0  0  0  0
    6.9370    2.1961   -1.6095 H   0  0  0  0  0
   11.8872    2.6428    1.8022 H   0  0  0  0  0
   14.2659    1.1225   -1.8167 H   0  0  0  0  0
   11.2336    3.6260   -3.4987 H   0  0  0  0  0
   10.3487    4.1196   -1.2536 H   0  0  0  0  0
   11.8811    3.8427    6.2153 H   0  0  0  0  0
   11.5244    5.5562    6.4319 H   0  0  0  0  0
   13.9612    5.2090    6.3244 H   0  0  0  0  0
   13.8147    4.3397    4.7924 H   0  0  0  0  0
   12.5076    7.4819    2.9404 H   0  0  0  0  0
   12.8847    5.7789    2.6521 H   0  0  0  0  0
   10.6715    6.8721    4.4915 H   0  0  0  0  0
   10.4675    6.0668    2.9315 H   0  0  0  0  0
   15.5946    5.1267    3.1417 H   0  0  0  0  0
   17.8654    6.0885    2.8499 H   0  0  0  0  0
   18.4218    8.3066    3.8056 H   0  0  0  0  0
   16.7073    9.5953    5.0661 H   0  0  0  0  0
   14.2500    8.9077    6.5388 H   0  0  0  0  0
   13.5929    9.4736    4.9644 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 48  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 49  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 50  1  0  0  0
 18 19  1  0  0  0
 18 51  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 52  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 54  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 55  1  0  0  0
 30 56  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
 32 42  1  0  0  0
 32 35  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 40  1  0  0  0
 35 36  2  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 65  1  0  0  0
 39 40  2  0  0  0
 39 66  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 67  1  0  0  0
 41 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3732825

>  <PubChem CID>
90313089

>  <Formula>
C28H26ClFN6O5S

>  <Molecular Weight>
613.061000

>  <IUPAC Name>
N-[7-(2-chloro-4-fluoroanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=C(C=C3)F)Cl)C(=O)N4CCC5(CC4)C6=CC=CC=C6CO5

>  <Isomeric SMILES>
CCC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=C(C=C3)F)Cl)C(=O)N4CCC5(CC4)C6=CC=CC=C6CO5

>  <InChI Std. ID>
InChI=1S/C28H26ClFN6O5S/c1-2-24(37)34-42(39,40)23-15-32-36-25(33-22-8-7-18(30)13-21(22)29)19(14-31-26(23)36)27(38)35-11-9-28(10-12-35)20-6-4-3-5-17(20)16-41-28/h3-8,13-15,33H,2,9-12,16H2,1H3,(H,34,37)

>  <InChI Key>
UKIVTEZOYVBILR-UHFFFAOYSA-N

