
 CHEMBL3286437

 47 51  0  0  0  0  0  0  0  0999 V2000
    0.4013    2.5674    0.1718 C   0  0  0  0  0
    1.6222    1.6975    0.0746 C   0  0  0  0  0
    2.8832    2.2615    0.3196 C   0  0  0  0  0
    3.9943    1.4227    0.2233 C   0  0  0  0  0
    3.9063    0.0654   -0.0837 C   0  0  0  0  0
    2.6431   -0.4899   -0.3409 C   0  0  0  0  0
    1.5122    0.3385   -0.2510 C   0  0  0  0  0
    5.2619   -0.3472   -0.0515 C   0  0  0  0  0
    6.0302    0.7401    0.2013 C   0  0  0  0  0
    5.2784    1.8461    0.4052 O   0  0  0  0  0
    7.3765    0.3320    0.1458 C   0  0  0  0  0
    7.5097   -0.9935   -0.1168 N   0  0  0  0  0
    6.1837   -1.3873   -0.2043 N   0  0  0  0  0
    5.8787   -2.7768   -0.3254 C   0  0  0  0  0
    6.7159   -3.6815   -1.0070 C   0  0  0  0  0
    6.3938   -5.0461   -1.0376 C   0  0  0  0  0
    5.2504   -5.5124   -0.3966 C   0  0  0  0  0
    4.4143   -4.6297    0.2773 C   0  0  0  0  0
    4.7265   -3.2677    0.3159 C   0  0  0  0  0
    4.8681   -7.1886   -0.4379 Cl  0  0  0  0  0
    8.0969   -3.2264   -1.9491 Cl  0  0  0  0  0
    8.5072    1.2365    0.3371 C   0  0  0  0  0
    8.3738    2.4261    0.6073 O   0  0  0  0  0
    9.7242    0.5848    0.1746 N   0  0  0  0  0
   10.9345    1.2749    0.3000 N   0  0  0  0  0
   11.7772    0.7415    1.3700 C   0  0  0  0  0
   13.1492    1.3225    1.0572 C   0  0  0  0  0
   13.1053    1.6917   -0.4228 C   0  0  0  0  0
   11.7501    1.2073   -0.9121 C   0  0  0  0  0
   -0.5011    2.0302   -0.1374 H   0  0  0  0  0
    0.5074    3.4416   -0.4790 H   0  0  0  0  0
    0.2608    2.9026    1.2044 H   0  0  0  0  0
    3.0064    3.3109    0.5659 H   0  0  0  0  0
    2.5219   -1.5324   -0.6180 H   0  0  0  0  0
    0.5320   -0.0937   -0.4480 H   0  0  0  0  0
    7.0325   -5.7451   -1.5735 H   0  0  0  0  0
    3.5284   -4.9961    0.7915 H   0  0  0  0  0
    4.0839   -2.6224    0.9101 H   0  0  0  0  0
    9.6934   -0.4066   -0.0628 H   0  0  0  0  0
   11.8224   -0.3549    1.3392 H   0  0  0  0  0
   11.4245    1.0458    2.3606 H   0  0  0  0  0
   13.3434    2.2179    1.6589 H   0  0  0  0  0
   13.9431    0.5983    1.2670 H   0  0  0  0  0
   13.1879    2.7797   -0.5333 H   0  0  0  0  0
   13.9273    1.2347   -0.9824 H   0  0  0  0  0
   11.3567    1.8427   -1.7119 H   0  0  0  0  0
   11.8309    0.1792   -1.2885 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 33  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 34  1  0  0  0
  7 35  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
 12 13  1  0  0  0
 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 36  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 39  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 40  1  0  0  0
 26 41  1  0  0  0
 27 28  1  0  0  0
 27 42  1  0  0  0
 27 43  1  0  0  0
 28 29  1  0  0  0
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 28 45  1  0  0  0
 29 46  1  0  0  0
 29 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3286437

>  <PubChem CID>
59450134

>  <Formula>
C21H18Cl2N4O2

>  <Molecular Weight>
429.301000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC2=C(C=C1)C3=C(O2)C(=NN3C4=C(C=C(C=C4)Cl)Cl)C(=O)NN5CCCC5

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)C3=C(O2)C(=NN3C4=C(C=C(C=C4)Cl)Cl)C(=O)NN5CCCC5

>  <InChI Std. ID>
InChI=1S/C21H18Cl2N4O2/c1-12-4-6-14-17(10-12)29-20-18(21(28)25-26-8-2-3-9-26)24-27(19(14)20)16-7-5-13(22)11-15(16)23/h4-7,10-11H,2-3,8-9H2,1H3,(H,25,28)

>  <InChI Key>
DABWKDFIQGVZIN-UHFFFAOYSA-N

