
 CHEMBL3730003

 67 72  0  0  0  0  0  0  0  0999 V2000
    7.1458    4.3088    1.2546 C   0  0  0  0  0
    6.2013    5.0193    2.1804 C   0  0  0  0  0
    5.7106    3.8483    1.3596 C   0  0  0  0  0
    5.4010    2.5425    2.0039 C   0  0  0  0  0
    5.7780    2.2793    3.1335 O   0  0  0  0  0
    4.6988    1.6548    1.1948 N   0  0  0  0  0
    4.2056    0.1542    1.6944 S   0  0  0  0  0
    3.3332    0.3047    2.8386 O   0  0  0  0  0
    3.7620   -0.5485    0.5098 O   0  0  0  0  0
    5.5414   -0.7368    2.2576 C   0  0  0  0  0
    6.6498   -1.1550    1.5575 C   0  0  0  0  0
    7.0370   -1.0209    0.2605 N   0  0  0  0  0
    8.1073   -1.6802   -0.0724 C   0  0  0  0  0
    8.9893   -2.5407    0.8082 C   0  0  0  0  0
    8.6598   -2.4717    2.1197 C   0  0  0  0  0
    7.4390   -1.8394    2.4799 N   0  0  0  0  0
    6.8723   -1.8469    3.7250 N   0  0  0  0  0
    5.7280   -1.1777    3.5705 C   0  0  0  0  0
    9.3473   -3.0161    3.2061 N   0  0  0  0  0
   10.4086   -2.3586    3.9032 C   0  0  0  0  0
   10.9869   -1.1646    3.4553 C   0  0  0  0  0
   12.0166   -0.5575    4.1829 C   0  0  0  0  0
   12.5036   -1.1481    5.3482 C   0  0  0  0  0
   11.9702   -2.3562    5.7881 C   0  0  0  0  0
   10.9369   -2.9580    5.0689 C   0  0  0  0  0
   10.3146   -4.4684    5.6463 Cl  0  0  0  0  0
   10.1225   -3.2167    0.0870 C   0  0  0  0  0
   10.6150   -2.5901   -0.8583 O   0  0  0  0  0
   10.4436   -4.5716    0.2944 N   0  0  0  0  0
   10.6507   -5.0822    1.6462 C   0  0  0  0  0
   11.0516   -6.5508    1.7770 C   0  0  0  0  0
   12.1201   -7.0001    0.7704 C   0  0  0  0  0
   11.5682   -6.6296   -0.6149 C   0  0  0  0  0
   11.3132   -5.1307   -0.7419 C   0  0  0  0  0
   13.5493   -6.5515    1.0863 C   0  0  0  0  0
   14.0755   -6.7363    2.3793 C   0  0  0  0  0
   15.3988   -6.3949    2.6819 C   0  0  0  0  0
   16.2176   -5.8740    1.6913 C   0  0  0  0  0
   15.7395   -5.6999    0.4038 C   0  0  0  0  0
   14.4201   -6.0483    0.1013 C   0  0  0  0  0
   17.4866   -5.5547    1.9768 F   0  0  0  0  0
    7.4519    4.8199    0.3493 H   0  0  0  0  0
    7.9215    3.6971    1.7035 H   0  0  0  0  0
    5.8651    6.0120    1.9031 H   0  0  0  0  0
    6.3386    4.8845    3.2485 H   0  0  0  0  0
    5.0607    4.1058    0.5286 H   0  0  0  0  0
    4.5234    1.8356    0.2139 H   0  0  0  0  0
    8.4313   -1.5993   -1.1249 H   0  0  0  0  0
    5.0775   -1.0389    4.4267 H   0  0  0  0  0
    8.6662   -3.2606    3.9448 H   0  0  0  0  0
   10.6360   -0.6689    2.5551 H   0  0  0  0  0
   12.4376    0.3853    3.8399 H   0  0  0  0  0
   13.3006   -0.6688    5.9118 H   0  0  0  0  0
   12.3587   -2.8229    6.6892 H   0  0  0  0  0
    9.7025   -4.9997    2.1736 H   0  0  0  0  0
   11.4064   -4.4500    2.1236 H   0  0  0  0  0
   11.3428   -6.7504    2.8139 H   0  0  0  0  0
   10.1520   -7.1592    1.6073 H   0  0  0  0  0
   12.1622   -8.0984    0.8110 H   0  0  0  0  0
   12.2320   -6.9760   -1.4150 H   0  0  0  0  0
   10.6186   -7.1614   -0.7664 H   0  0  0  0  0
   12.2516   -4.5669   -0.7302 H   0  0  0  0  0
   10.8441   -4.9410   -1.7158 H   0  0  0  0  0
   13.4713   -7.1734    3.1712 H   0  0  0  0  0
   15.7977   -6.5459    3.6801 H   0  0  0  0  0
   16.3968   -5.3039   -0.3654 H   0  0  0  0  0
   14.1034   -5.9223   -0.9298 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 47  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
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  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 35  1  0  0  0
 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 62  1  0  0  0
 34 63  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 64  1  0  0  0
 37 38  2  0  0  0
 37 65  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  2  0  0  0
 39 66  1  0  0  0
 40 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3730003

>  <PubChem CID>
71178970

>  <Formula>
C28H26ClFN6O4S

>  <Molecular Weight>
597.062000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC1C(=O)NS(=O)(=O)C2=C3N=CC(=C(N3N=C2)NC4=CC=CC=C4Cl)C(=O)N5CCC(CC5)C6=CC=C(C=C6)F

>  <Isomeric SMILES>
C1CC1C(=O)NS(=O)(=O)C2=C3N=CC(=C(N3N=C2)NC4=CC=CC=C4Cl)C(=O)N5CCC(CC5)C6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C28H26ClFN6O4S/c29-22-3-1-2-4-23(22)33-25-21(28(38)35-13-11-18(12-14-35)17-7-9-20(30)10-8-17)15-31-26-24(16-32-36(25)26)41(39,40)34-27(37)19-5-6-19/h1-4,7-10,15-16,18-19,33H,5-6,11-14H2,(H,34,37)

>  <InChI Key>
AZNYZHVZPJRLSK-UHFFFAOYSA-N

