
 CHEMBL3733316

 64 68  0  0  0  0  0  0  0  0999 V2000
    4.9800    2.9649    4.0064 C   0  0  0  0  0
    4.7095    2.5919    2.6557 O   0  0  0  0  0
    4.2751    3.5739    1.8348 C   0  0  0  0  0
    3.9885    4.7076    2.1811 O   0  0  0  0  0
    4.2709    3.2401    0.4932 N   0  0  0  0  0
    4.7598    1.8090   -0.1624 S   0  0  0  0  0
    3.9540    0.7495    0.4001 O   0  0  0  0  0
    4.8342    2.0489   -1.5842 O   0  0  0  0  0
    6.3684    1.4580    0.2808 C   0  0  0  0  0
    7.0922    0.3269   -0.0185 C   0  0  0  0  0
    6.7494   -0.8236   -0.6609 N   0  0  0  0  0
    7.7289   -1.6244   -0.9327 C   0  0  0  0  0
    9.1652   -1.4133   -0.6081 C   0  0  0  0  0
    9.5013   -0.2493   -0.0006 C   0  0  0  0  0
    8.4149    0.5973    0.3900 N   0  0  0  0  0
    8.4374    1.7202    1.1751 N   0  0  0  0  0
    7.2436    2.2805    0.9898 C   0  0  0  0  0
   10.8290    0.1029    0.2829 N   0  0  0  0  0
   11.4278    1.3629    0.5240 C   0  0  0  0  0
   12.4770    1.3748    1.4652 C   0  0  0  0  0
   13.1192    2.5594    1.8363 C   0  0  0  0  0
   12.7162    3.7682    1.2822 C   0  0  0  0  0
   11.7100    3.7815    0.3179 C   0  0  0  0  0
   11.0931    2.5873   -0.0872 C   0  0  0  0  0
   10.0374    2.6979   -1.4587 Cl  0  0  0  0  0
   10.1189   -2.4330   -1.0936 C   0  0  0  0  0
   10.1530   -2.6492   -2.3045 O   0  0  0  0  0
   10.8677   -3.1649   -0.1730 N   0  0  0  0  0
   11.4751   -4.3899   -0.6942 C   0  0  0  0  0
   12.7034   -4.8550    0.0806 C   0  0  0  0  0
   12.6057   -4.7437    1.6098 C   0  0  0  0  0
   11.9330   -3.4303    2.0325 C   0  0  0  0  0
   10.6387   -3.1567    1.2758 C   0  0  0  0  0
   12.0201   -5.9446    2.3399 C   0  0  0  0  0
   10.8665   -6.6221    1.9266 C   0  0  0  0  0
   10.3640   -7.7003    2.6632 C   0  0  0  0  0
   11.0064   -8.1195    3.8246 C   0  0  0  0  0
   12.1512   -7.4582    4.2545 C   0  0  0  0  0
   12.6506   -6.3802    3.5207 C   0  0  0  0  0
    4.7808    2.0990    4.6428 H   0  0  0  0  0
    4.3666    3.8009    4.3524 H   0  0  0  0  0
    6.0414    3.2176    4.0874 H   0  0  0  0  0
    3.9851    3.9453   -0.1761 H   0  0  0  0  0
    7.4977   -2.5683   -1.4562 H   0  0  0  0  0
    7.0764    3.2642    1.4070 H   0  0  0  0  0
   11.5242   -0.5932    0.0209 H   0  0  0  0  0
   12.7923    0.4455    1.9349 H   0  0  0  0  0
   13.9249    2.5356    2.5659 H   0  0  0  0  0
   13.1974    4.6956    1.5828 H   0  0  0  0  0
   11.4212    4.7274   -0.1342 H   0  0  0  0  0
   11.7624   -4.2530   -1.7433 H   0  0  0  0  0
   10.6941   -5.1571   -0.6970 H   0  0  0  0  0
   12.9710   -5.8736   -0.2256 H   0  0  0  0  0
   13.5370   -4.2135   -0.2378 H   0  0  0  0  0
   13.6508   -4.6813    1.9494 H   0  0  0  0  0
   11.7448   -3.4138    3.1126 H   0  0  0  0  0
   12.6303   -2.6073    1.8235 H   0  0  0  0  0
    9.8730   -3.9076    1.4978 H   0  0  0  0  0
   10.2371   -2.1996    1.6104 H   0  0  0  0  0
   10.3244   -6.3297    1.0352 H   0  0  0  0  0
    9.4650   -8.2126    2.3289 H   0  0  0  0  0
   10.6122   -8.9560    4.3957 H   0  0  0  0  0
   12.6566   -7.7789    5.1618 H   0  0  0  0  0
   13.5459   -5.8785    3.8836 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
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 43  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 44  1  0  0  0
 13 14  2  0  0  0
 13 26  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 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 33  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 31 55  1  0  0  0
 32 33  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 60  1  0  0  0
 36 37  2  0  0  0
 36 61  1  0  0  0
 37 38  1  0  0  0
 37 62  1  0  0  0
 38 39  2  0  0  0
 38 63  1  0  0  0
 39 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3733316

>  <PubChem CID>
71178953

>  <Formula>
C26H25ClN6O5S

>  <Molecular Weight>
569.033000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=CC=CC=C3Cl)C(=O)N4CCC(CC4)C5=CC=CC=C5

>  <Isomeric SMILES>
COC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=CC=CC=C3Cl)C(=O)N4CCC(CC4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C26H25ClN6O5S/c1-38-26(35)31-39(36,37)22-16-29-33-23(30-21-10-6-5-9-20(21)27)19(15-28-24(22)33)25(34)32-13-11-18(12-14-32)17-7-3-2-4-8-17/h2-10,15-16,18,30H,11-14H2,1H3,(H,31,35)

>  <InChI Key>
PHCWIKWCBUDOKR-UHFFFAOYSA-N

