
 CHEMBL3729731

 73 78  0  0  0  0  0  0  0  0999 V2000
   11.9214    0.8819   -3.3872 C   0  0  0  0  0
   10.4817    0.4077   -3.4499 C   0  0  0  0  0
    9.7248    0.8590   -2.2988 N   0  0  0  0  0
    8.9609    1.9899   -2.3164 C   0  0  0  0  0
    8.8548    2.7370   -3.2734 O   0  0  0  0  0
    8.3022    2.1964   -1.1178 N   0  0  0  0  0
    7.1152    3.3250   -0.8764 S   0  0  0  0  0
    6.0762    3.1520   -1.8689 O   0  0  0  0  0
    6.7964    3.2610    0.5349 O   0  0  0  0  0
    7.6705    4.9193   -1.0851 C   0  0  0  0  0
    8.8472    5.4660   -0.6355 C   0  0  0  0  0
    9.9051    4.9149    0.0159 N   0  0  0  0  0
   10.8440    5.7488    0.3277 C   0  0  0  0  0
   10.8735    7.2252    0.0817 C   0  0  0  0  0
    9.8311    7.7598   -0.5976 C   0  0  0  0  0
    8.7917    6.8324   -0.9558 N   0  0  0  0  0
    7.6196    7.1368   -1.6040 N   0  0  0  0  0
    6.9676    5.9709   -1.6789 C   0  0  0  0  0
    9.5442    9.0778   -1.0013 N   0  0  0  0  0
   10.1886   10.3163   -0.8115 C   0  0  0  0  0
    9.4378   11.4905   -0.5548 C   0  0  0  0  0
   10.0923   12.6663   -0.1320 C   0  0  0  0  0
   11.4739   12.6981   -0.0168 C   0  0  0  0  0
   12.2285   11.6000   -0.3775 C   0  0  0  0  0
   11.5826   10.4365   -0.8007 C   0  0  0  0  0
   12.0809   13.8121    0.4134 F   0  0  0  0  0
    7.9418   11.5440   -0.7160 C   0  0  0  0  0
   12.1261    7.8584    0.5404 C   0  0  0  0  0
   13.1241    7.7096   -0.1683 O   0  0  0  0  0
   12.1834    8.3835    1.8337 N   0  0  0  0  0
   13.5408    8.3783    2.3833 C   0  0  0  0  0
   13.7039    9.0473    3.7342 C   0  0  0  0  0
   12.6180    8.5811    4.6957 C   0  0  0  0  0
   11.2610    8.9722    4.1070 C   0  0  0  0  0
   11.0532    8.2699    2.7648 C   0  0  0  0  0
   12.8418    9.0404    6.1024 C   0  0  0  0  0
   13.2044   10.2843    6.5947 C   0  0  0  0  0
   13.4178   10.4181    7.9700 C   0  0  0  0  0
   13.2557    9.3212    8.8299 C   0  0  0  0  0
   12.8846    8.0750    8.3257 C   0  0  0  0  0
   12.6970    7.9538    6.9602 C   0  0  0  0  0
   12.3434    6.7486    6.1740 C   0  0  0  0  0
   12.6737    7.1289    4.8203 O   0  0  0  0  0
   12.4889    0.4963   -4.2398 H   0  0  0  0  0
   12.4070    0.5355   -2.4683 H   0  0  0  0  0
   11.9760    1.9749   -3.4024 H   0  0  0  0  0
   10.4489   -0.6874   -3.4483 H   0  0  0  0  0
   10.0078    0.7605   -4.3715 H   0  0  0  0  0
    9.7340    0.2900   -1.4705 H   0  0  0  0  0
    8.5051    1.6480   -0.2980 H   0  0  0  0  0
   11.7315    5.3463    0.8490 H   0  0  0  0  0
    5.9920    5.9398   -2.1506 H   0  0  0  0  0
    8.5943    9.1497   -1.3796 H   0  0  0  0  0
    9.5324   13.5662    0.1067 H   0  0  0  0  0
   13.3123   11.6431   -0.3338 H   0  0  0  0  0
   12.2017    9.6242   -1.1652 H   0  0  0  0  0
    7.5891   12.5823   -0.7604 H   0  0  0  0  0
    7.4440   11.0462    0.1197 H   0  0  0  0  0
    7.6396   11.0817   -1.6610 H   0  0  0  0  0
   14.2140    8.8625    1.6653 H   0  0  0  0  0
   13.8557    7.3285    2.4503 H   0  0  0  0  0
   14.7023    8.8060    4.1202 H   0  0  0  0  0
   13.6637   10.1376    3.6111 H   0  0  0  0  0
   10.4407    8.6891    4.7783 H   0  0  0  0  0
   11.2037   10.0606    3.9754 H   0  0  0  0  0
   10.8686    7.2018    2.9320 H   0  0  0  0  0
   10.1586    8.6765    2.2789 H   0  0  0  0  0
   13.3452   11.1348    5.9358 H   0  0  0  0  0
   13.7223   11.3788    8.3782 H   0  0  0  0  0
   13.4311    9.4421    9.8965 H   0  0  0  0  0
   12.7689    7.2222    8.9875 H   0  0  0  0  0
   12.9377    5.8725    6.4430 H   0  0  0  0  0
   11.2738    6.5244    6.2304 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  4  1  0  0  0
  3 49  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
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 17 18  2  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 56  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 33 43  1  0  0  0
 33 36  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 68  1  0  0  0
 38 39  2  0  0  0
 38 69  1  0  0  0
 39 40  1  0  0  0
 39 70  1  0  0  0
 40 41  2  0  0  0
 40 71  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 72  1  0  0  0
 42 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3729731

>  <PubChem CID>
90312235

>  <Formula>
C29H30FN7O5S

>  <Molecular Weight>
607.661000

>  <IUPAC Name>
1-ethyl-3-[7-(4-fluoro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C29H30FN7O5S/c1-3-31-28(39)35-43(40,41)24-16-33-37-25(34-23-9-8-20(30)14-18(23)2)21(15-32-26(24)37)27(38)36-12-10-29(11-13-36)22-7-5-4-6-19(22)17-42-29/h4-9,14-16,34H,3,10-13,17H2,1-2H3,(H2,31,35,39)

>  <InChI Key>
AOYUKGGFKUUXCA-UHFFFAOYSA-N

