
 CHEMBL1221422

 63 66  0  0  0  0  0  0  0  0999 V2000
    5.1930    5.9231   -3.3742 C   0  0  0  0  0
    4.0812    5.7141   -2.3500 C   0  0  0  0  0
    2.7085    5.8200   -3.0057 C   0  0  0  0  0
    4.2309    4.4148   -1.7108 N   0  0  0  0  0
    4.3012    4.2527   -0.3416 C   0  0  0  0  0
    4.2483    5.1881    0.4526 O   0  0  0  0  0
    4.5755    2.8116    0.1064 C   0  0  0  0  0
    6.0255    2.6115    0.1664 N   0  0  0  0  0
    6.7457    2.7615    1.3564 C   0  0  0  0  0
    8.0893    2.7378    1.3429 C   0  0  0  0  0
    8.7778    2.5735    0.1547 N   0  0  0  0  0
    8.1039    2.3871   -1.0310 C   0  0  0  0  0
    9.0522    2.2593   -2.0194 C   0  0  0  0  0
   10.2675    2.4204   -1.3451 C   0  0  0  0  0
   10.1198    2.5851   -0.0312 N   0  0  0  0  0
   11.4834    2.4270   -1.9280 O   0  0  0  0  0
   12.5816    2.7588   -1.0665 C   0  0  0  0  0
   12.7084    4.2840   -0.8769 C   0  0  0  0  0
   13.9206    4.7041   -0.1447 N   0  0  0  0  0
   14.1341    6.1586   -0.2373 C   0  0  0  0  0
   13.1465    6.9910    0.5859 C   0  0  0  0  0
   13.1120    6.5381    2.0420 C   0  0  0  0  0
   12.9224    5.0284    2.1459 C   0  0  0  0  0
   13.9278    4.2822    1.2653 C   0  0  0  0  0
    6.6668    2.3894   -1.0736 C   0  0  0  0  0
    6.0371    2.2473   -2.1217 O   0  0  0  0  0
    6.0853    2.9354    2.6593 C   0  0  0  0  0
    5.7867    4.2155    3.1416 C   0  0  0  0  0
    5.2096    4.3662    4.4019 C   0  0  0  0  0
    4.9314    3.2524    5.1931 C   0  0  0  0  0
    5.2293    1.9747    4.7204 C   0  0  0  0  0
    5.8059    1.8161    3.4583 C   0  0  0  0  0
    4.8496    5.9410    4.9948 Cl  0  0  0  0  0
    6.1772    5.8463   -2.8993 H   0  0  0  0  0
    5.1158    6.9116   -3.8389 H   0  0  0  0  0
    5.1505    5.1689   -4.1682 H   0  0  0  0  0
    4.1615    6.4991   -1.5897 H   0  0  0  0  0
    2.5815    5.0646   -3.7890 H   0  0  0  0  0
    2.5675    6.8075   -3.4576 H   0  0  0  0  0
    1.9131    5.6686   -2.2679 H   0  0  0  0  0
    4.4687    3.6154   -2.2974 H   0  0  0  0  0
    4.1293    2.1124   -0.6106 H   0  0  0  0  0
    4.0857    2.6299    1.0667 H   0  0  0  0  0
    8.7048    2.8574    2.2263 H   0  0  0  0  0
    8.8845    2.1103   -3.0762 H   0  0  0  0  0
   13.4829    2.3972   -1.5763 H   0  0  0  0  0
   12.5284    2.2039   -0.1231 H   0  0  0  0  0
   11.7982    4.6859   -0.4192 H   0  0  0  0  0
   12.7350    4.7205   -1.8850 H   0  0  0  0  0
   14.1069    6.4814   -1.2853 H   0  0  0  0  0
   15.1538    6.3785    0.1059 H   0  0  0  0  0
   13.4319    8.0484    0.5402 H   0  0  0  0  0
   12.1413    6.9194    0.1542 H   0  0  0  0  0
   14.0537    6.8183    2.5302 H   0  0  0  0  0
   12.3085    7.0554    2.5778 H   0  0  0  0  0
   13.0477    4.7165    3.1892 H   0  0  0  0  0
   11.8975    4.7630    1.8616 H   0  0  0  0  0
   14.9370    4.4510    1.6648 H   0  0  0  0  0
   13.7699    3.2028    1.3559 H   0  0  0  0  0
    5.9964    5.0940    2.5347 H   0  0  0  0  0
    4.4869    3.3749    6.1776 H   0  0  0  0  0
    5.0187    1.1045    5.3377 H   0  0  0  0  0
    6.0432    0.8141    3.1055 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
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 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
 22 54  1  0  0  0
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 23 56  1  0  0  0
 23 57  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1221422

>  <PubChem CID>
44465987

>  <Formula>
C24H30ClN5O3

>  <Molecular Weight>
471.986000

>  <IUPAC Name>
2-[6-(3-chlorophenyl)-4-oxo-2-(2-piperidin-1-ylethoxy)pyrazolo[1,5-a]pyrazin-5-yl]-N-propan-2-ylacetamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)NC(=O)CN1C(=CN2C(=CC(=N2)OCCN3CCCCC3)C1=O)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
CC(C)NC(=O)CN1C(=CN2C(=CC(=N2)OCCN3CCCCC3)C1=O)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C24H30ClN5O3/c1-17(2)26-22(31)16-29-21(18-7-6-8-19(25)13-18)15-30-20(24(29)32)14-23(27-30)33-12-11-28-9-4-3-5-10-28/h6-8,13-15,17H,3-5,9-12,16H2,1-2H3,(H,26,31)

>  <InChI Key>
AKDJMBHEZXZXTL-UHFFFAOYSA-N

