
 CHEMBL3731872

 70 75  0  0  0  0  0  0  0  0999 V2000
    3.1654    1.8628    4.1364 C   0  0  0  0  0
    4.1849    1.6055    3.0687 C   0  0  0  0  0
    4.0074    2.1325    1.7781 C   0  0  0  0  0
    4.9461    1.8887    0.7659 C   0  0  0  0  0
    6.0438    1.0466    1.0642 C   0  0  0  0  0
    6.2223    0.5078    2.3360 C   0  0  0  0  0
    5.2905    0.7905    3.3232 C   0  0  0  0  0
    5.4629    0.2577    4.5411 F   0  0  0  0  0
    7.2278    0.6796   -0.1456 Cl  0  0  0  0  0
    4.7621    2.3546   -0.5746 N   0  0  0  0  0
    4.1277    3.5611   -0.8996 C   0  0  0  0  0
    2.8178    3.7408   -1.1954 C   0  0  0  0  0
    2.4940    5.0765   -1.7812 C   0  0  0  0  0
    3.2355    6.1409   -1.7876 N   0  0  0  0  0
    4.4851    5.9679   -1.2723 C   0  0  0  0  0
    5.4846    6.8365   -0.9081 C   0  0  0  0  0
    6.5986    6.0436   -0.6229 C   0  0  0  0  0
    6.3238    4.7386   -0.7084 N   0  0  0  0  0
    4.9803    4.6969   -0.9607 N   0  0  0  0  0
    5.4338    8.5329   -0.8351 S   0  0  0  0  0
    6.0231    8.8673    0.4390 O   0  0  0  0  0
    6.0504    8.9438   -2.0799 O   0  0  0  0  0
    3.8749    9.0942   -0.8913 N   0  0  0  0  0
    2.8572    8.6665   -0.0401 C   0  0  0  0  0
    3.0221    7.9283    0.9182 O   0  0  0  0  0
    1.5019    9.1716   -0.4059 C   0  0  0  0  0
    0.2711    8.3411   -0.1225 C   0  0  0  0  0
    0.5273    9.5895    0.6706 C   0  0  0  0  0
    1.7966    2.6575   -1.2077 C   0  0  0  0  0
    2.0641    1.5777   -1.7333 O   0  0  0  0  0
    0.4995    2.9538   -0.7427 N   0  0  0  0  0
   -0.5455    2.1340   -1.3586 C   0  0  0  0  0
   -1.9868    2.3637   -0.9047 C   0  0  0  0  0
   -2.3144    3.8210   -0.5553 C   0  0  0  0  0
   -1.2849    4.2301    0.5127 C   0  0  0  0  0
    0.1283    4.1985   -0.0547 C   0  0  0  0  0
   -2.4192    4.8179   -1.7127 C   0  0  0  0  0
   -2.2343    4.4629   -3.0600 C   0  0  0  0  0
   -2.3032    5.4191   -4.0791 C   0  0  0  0  0
   -2.5924    6.7375   -3.7660 C   0  0  0  0  0
   -2.8285    7.1148   -2.4531 C   0  0  0  0  0
   -2.7459    6.1603   -1.4338 C   0  0  0  0  0
   -2.6539    7.6529   -4.7414 F   0  0  0  0  0
    2.3064    1.1989    3.9996 H   0  0  0  0  0
    2.8246    2.9026    4.0977 H   0  0  0  0  0
    3.5808    1.6954    5.1355 H   0  0  0  0  0
    3.1249    2.7311    1.5759 H   0  0  0  0  0
    7.0696   -0.1296    2.5655 H   0  0  0  0  0
    5.7137    2.3687   -0.9742 H   0  0  0  0  0
    1.5223    5.1425   -2.2972 H   0  0  0  0  0
    7.6006    6.3574   -0.3552 H   0  0  0  0  0
    3.6645    9.5771   -1.7555 H   0  0  0  0  0
    1.4676    9.7550   -1.3213 H   0  0  0  0  0
    0.3899    7.3919    0.3868 H   0  0  0  0  0
   -0.5268    8.3595   -0.8546 H   0  0  0  0  0
   -0.0997   10.4532    0.4807 H   0  0  0  0  0
    0.8237    9.4774    1.7085 H   0  0  0  0  0
   -0.2937    1.0775   -1.2016 H   0  0  0  0  0
   -0.4654    2.2962   -2.4392 H   0  0  0  0  0
   -2.6824    1.9663   -1.6535 H   0  0  0  0  0
   -2.1519    1.7571   -0.0031 H   0  0  0  0  0
   -3.3081    3.8161   -0.0851 H   0  0  0  0  0
   -1.4960    5.2284    0.9130 H   0  0  0  0  0
   -1.3503    3.5407    1.3647 H   0  0  0  0  0
    0.2068    5.0251   -0.7605 H   0  0  0  0  0
    0.8587    4.3806    0.7420 H   0  0  0  0  0
   -2.0403    3.4384   -3.3604 H   0  0  0  0  0
   -2.1410    5.1365   -5.1151 H   0  0  0  0  0
   -3.0778    8.1474   -2.2302 H   0  0  0  0  0
   -2.9481    6.4789   -0.4129 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 11 12  2  0  0  0
 11 19  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
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 15 19  1  0  0  0
 16 17  1  0  0  0
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 18 19  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
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 32 59  1  0  0  0
 33 34  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 34 62  1  0  0  0
 35 36  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 67  1  0  0  0
 39 40  2  0  0  0
 39 68  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41 69  1  0  0  0
 42 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3731872

>  <PubChem CID>
53377926

>  <Formula>
C29H27ClF2N6O4S

>  <Molecular Weight>
629.080000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=C(C=C1F)Cl)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)C4CC4)C(=O)N5CCC(CC5)C6=CC=C(C=C6)F

>  <Isomeric SMILES>
CC1=CC(=C(C=C1F)Cl)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)C4CC4)C(=O)N5CCC(CC5)C6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C29H27ClF2N6O4S/c1-16-12-24(22(30)13-23(16)32)35-26-21(29(40)37-10-8-18(9-11-37)17-4-6-20(31)7-5-17)14-33-27-25(15-34-38(26)27)43(41,42)36-28(39)19-2-3-19/h4-7,12-15,18-19,35H,2-3,8-11H2,1H3,(H,36,39)

>  <InChI Key>
SXEQMNRMZZIGAB-UHFFFAOYSA-N

