
 CHEMBL3290443

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.3992    2.1911   -0.0616 C   0  0  0  0  0
    1.7017    1.4961    0.2169 C   0  0  0  0  0
    2.9065    2.2047    0.0999 C   0  0  0  0  0
    4.0861    1.5240    0.4049 C   0  0  0  0  0
    4.1194    0.1894    0.8066 C   0  0  0  0  0
    2.9079   -0.5031    0.9575 C   0  0  0  0  0
    1.7097    0.1656    0.6595 C   0  0  0  0  0
    5.5069   -0.0484    0.9744 C   0  0  0  0  0
    6.1669    1.1121    0.7433 C   0  0  0  0  0
    5.3227    2.0987    0.3612 O   0  0  0  0  0
    7.5280    0.8878    1.0202 C   0  0  0  0  0
    7.7820   -0.3927    1.3924 N   0  0  0  0  0
    6.5158   -0.9519    1.3229 N   0  0  0  0  0
    6.3640   -2.3602    1.5060 C   0  0  0  0  0
    7.2101   -3.1164    2.3412 C   0  0  0  0  0
    7.0401   -4.5056    2.4368 C   0  0  0  0  0
    6.0398   -5.1433    1.7100 C   0  0  0  0  0
    5.1985   -4.4097    0.8819 C   0  0  0  0  0
    5.3607   -3.0254    0.7765 C   0  0  0  0  0
    5.8416   -6.8468    1.8357 Cl  0  0  0  0  0
    8.4152   -2.4470    3.3913 Cl  0  0  0  0  0
    8.5528    1.9268    0.9617 C   0  0  0  0  0
    8.3222    3.0807    0.6179 O   0  0  0  0  0
    9.7922    1.4476    1.3769 N   0  0  0  0  0
   10.9139    2.2985    1.4567 N   0  0  0  0  0
   11.0145    2.9470    2.7806 C   0  0  0  0  0
   11.5108    1.9962    3.8782 C   0  0  0  0  0
   12.7711    1.4106    3.5260 O   0  0  0  0  0
   12.6636    0.6914    2.2915 C   0  0  0  0  0
   12.1751    1.5973    1.1513 C   0  0  0  0  0
   -0.3321    1.4926   -0.4815 H   0  0  0  0  0
    0.5336    2.9974   -0.7906 H   0  0  0  0  0
   -0.0031    2.6157    0.8633 H   0  0  0  0  0
    2.9367    3.2448   -0.2069 H   0  0  0  0  0
    2.8745   -1.5280    1.3134 H   0  0  0  0  0
    0.7679   -0.3677    0.7831 H   0  0  0  0  0
    7.6842   -5.0900    3.0905 H   0  0  0  0  0
    4.4262   -4.9093    0.3011 H   0  0  0  0  0
    4.7261   -2.5004    0.0666 H   0  0  0  0  0
    9.8333    0.4683    1.6570 H   0  0  0  0  0
   10.0543    3.3903    3.0702 H   0  0  0  0  0
   11.7243    3.7787    2.6876 H   0  0  0  0  0
   11.6548    2.5517    4.8104 H   0  0  0  0  0
   10.7854    1.1983    4.0774 H   0  0  0  0  0
   13.6577    0.3013    2.0510 H   0  0  0  0  0
   11.9978   -0.1678    2.4340 H   0  0  0  0  0
   12.9384    2.3634    0.9639 H   0  0  0  0  0
   12.0795    1.0214    0.2233 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 12  2  0  0  0
 11 22  1  0  0  0
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 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 16 17  2  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 40  1  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 41  1  0  0  0
 26 42  1  0  0  0
 27 28  1  0  0  0
 27 43  1  0  0  0
 27 44  1  0  0  0
 28 29  1  0  0  0
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 30 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3290443

>  <PubChem CID>
59450137

>  <Formula>
C21H18Cl2N4O3

>  <Molecular Weight>
445.300000

>  <IUPAC Name>
1-(2,4-dichlorophenyl)-6-methyl-N-morpholin-4-yl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC2=C(C=C1)C3=C(O2)C(=NN3C4=C(C=C(C=C4)Cl)Cl)C(=O)NN5CCOCC5

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)C3=C(O2)C(=NN3C4=C(C=C(C=C4)Cl)Cl)C(=O)NN5CCOCC5

>  <InChI Std. ID>
InChI=1S/C21H18Cl2N4O3/c1-12-2-4-14-17(10-12)30-20-18(21(28)25-26-6-8-29-9-7-26)24-27(19(14)20)16-5-3-13(22)11-15(16)23/h2-5,10-11H,6-9H2,1H3,(H,25,28)

>  <InChI Key>
ABUBFFJYPALUKU-UHFFFAOYSA-N

