
 CHEMBL3732501

 67 71  0  0  0  0  0  0  0  0999 V2000
    2.3871    2.3944    2.9600 C   0  0  0  0  0
    2.7573    2.3274    1.4893 C   0  0  0  0  0
    4.1227    1.7958    1.3504 N   0  0  0  0  0
    4.7530    1.7478   -0.2199 S   0  0  0  0  0
    5.7227    0.6788   -0.2391 O   0  0  0  0  0
    3.6494    1.7969   -1.1572 O   0  0  0  0  0
    5.6144    3.1944   -0.4934 C   0  0  0  0  0
    6.9432    3.4665   -0.2622 C   0  0  0  0  0
    7.9655    2.6996    0.2017 N   0  0  0  0  0
    9.1149    3.2885    0.2855 C   0  0  0  0  0
    9.4122    4.7189   -0.0096 C   0  0  0  0  0
    8.3906    5.4650   -0.4916 C   0  0  0  0  0
    7.1295    4.8078   -0.6210 N   0  0  0  0  0
    5.9607    5.3728   -1.0653 N   0  0  0  0  0
    5.0698    4.3789   -1.0008 C   0  0  0  0  0
    8.3631    6.8266   -0.8098 N   0  0  0  0  0
    9.4071    7.6902   -1.1913 C   0  0  0  0  0
    9.3885    9.0410   -0.7780 C   0  0  0  0  0
   10.4853    9.8731   -1.0697 C   0  0  0  0  0
   11.5633    9.3889   -1.8057 C   0  0  0  0  0
   11.5525    8.0855   -2.2831 C   0  0  0  0  0
   10.4737    7.2487   -1.9865 C   0  0  0  0  0
   12.9116   10.4087   -2.1229 Cl  0  0  0  0  0
    8.2576    9.6046    0.0400 C   0  0  0  0  0
   10.8050    5.1345    0.2594 C   0  0  0  0  0
   11.6818    4.7095   -0.4939 O   0  0  0  0  0
   11.0764    5.7991    1.4503 N   0  0  0  0  0
   12.4355    5.6620    1.9640 C   0  0  0  0  0
   12.8726    6.8097    2.8699 C   0  0  0  0  0
   11.8229    7.2351    3.9120 C   0  0  0  0  0
   10.4626    7.4051    3.2114 C   0  0  0  0  0
   10.0583    6.1587    2.4353 C   0  0  0  0  0
   11.7099    6.4063    5.1896 C   0  0  0  0  0
   12.3552    5.1768    5.3904 C   0  0  0  0  0
   12.2095    4.4788    6.5949 C   0  0  0  0  0
   11.4283    5.0091    7.6121 C   0  0  0  0  0
   10.7919    6.2294    7.4520 C   0  0  0  0  0
   10.9364    6.9243    6.2501 C   0  0  0  0  0
   11.2953    4.3394    8.7643 F   0  0  0  0  0
    1.3618    2.7600    3.0767 H   0  0  0  0  0
    3.0560    3.0679    3.5053 H   0  0  0  0  0
    2.4508    1.4062    3.4280 H   0  0  0  0  0
    2.6938    3.3282    1.0512 H   0  0  0  0  0
    2.0530    1.6629    0.9781 H   0  0  0  0  0
    4.2793    0.8878    1.7920 H   0  0  0  0  0
    9.9757    2.6939    0.6380 H   0  0  0  0  0
    4.0511    4.5635   -1.3219 H   0  0  0  0  0
    7.4413    7.1359   -1.1360 H   0  0  0  0  0
   10.5017   10.9004   -0.7126 H   0  0  0  0  0
   12.3813    7.7025   -2.8721 H   0  0  0  0  0
   10.4873    6.2352   -2.3810 H   0  0  0  0  0
    8.2786   10.7004    0.0410 H   0  0  0  0  0
    8.3315    9.2592    1.0754 H   0  0  0  0  0
    7.2886    9.3114   -0.3760 H   0  0  0  0  0
   13.1492    5.5756    1.1367 H   0  0  0  0  0
   12.4681    4.7047    2.4957 H   0  0  0  0  0
   13.8312    6.5686    3.3441 H   0  0  0  0  0
   13.0650    7.6764    2.2224 H   0  0  0  0  0
   12.1409    8.2302    4.2568 H   0  0  0  0  0
    9.6680    7.6679    3.9180 H   0  0  0  0  0
   10.5388    8.2443    2.5066 H   0  0  0  0  0
    9.9167    5.2987    3.1001 H   0  0  0  0  0
    9.1001    6.3529    1.9497 H   0  0  0  0  0
   12.9930    4.7348    4.6320 H   0  0  0  0  0
   12.7086    3.5266    6.7472 H   0  0  0  0  0
   10.1946    6.6367    8.2612 H   0  0  0  0  0
   10.4436    7.8898    6.1485 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 35 36  2  0  0  0
 35 65  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 66  1  0  0  0
 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3732501

>  <PubChem CID>
71178966

>  <Formula>
C27H28ClFN6O3S

>  <Molecular Weight>
571.068000

>  <IUPAC Name>
7-(4-chloro-2-methylanilino)-N-ethyl-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCNS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=C(C=C3)Cl)C)C(=O)N4CCC(CC4)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
CCNS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=C(C=C3)Cl)C)C(=O)N4CCC(CC4)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C27H28ClFN6O3S/c1-3-32-39(37,38)24-16-31-35-25(33-23-9-6-20(28)14-17(23)2)22(15-30-26(24)35)27(36)34-12-10-19(11-13-34)18-4-7-21(29)8-5-18/h4-9,14-16,19,32-33H,3,10-13H2,1-2H3

>  <InChI Key>
LEZHHVZOBTXOEK-UHFFFAOYSA-N

