
 CHEMBL39356

 47 48  0  0  0  0  0  0  0  0999 V2000
    4.6259    2.5807   -3.2098 C   0  0  0  0  0
    4.4996    1.4387   -2.2049 C   0  0  0  0  0
    5.6731    0.5539   -2.1675 N   0  0  0  0  0
    5.4703   -0.6107   -1.2869 C   0  0  0  0  0
    4.4179   -1.5848   -1.8078 C   0  0  0  0  0
    6.9391    1.2459   -1.8329 C   0  0  0  0  0
    7.0272    1.9022   -0.4389 C   0  0  0  0  0
    8.2462    2.6659   -0.2468 N   0  0  0  0  0
    9.4689    2.0641   -0.0570 C   0  0  0  0  0
    9.6272    0.8495   -0.0928 O   0  0  0  0  0
   10.6312    2.9501    0.1956 C   0  0  0  0  0
   11.9159    2.3978    0.2617 C   0  0  0  0  0
   13.0279    3.2020    0.5098 C   0  0  0  0  0
   12.9245    4.6058    0.6976 C   0  0  0  0  0
   11.6201    5.1681    0.6636 C   0  0  0  0  0
   10.5352    4.3300    0.4017 C   0  0  0  0  0
    9.3807    5.0557    0.3889 O   0  0  0  0  0
    9.6954    6.3473    0.6596 C   0  0  0  0  0
   11.0587    6.4830    0.8544 C   0  0  0  0  0
   11.7827    7.7331    1.1998 C   0  0  0  0  0
    8.5494    7.2818    0.6997 C   0  0  0  0  0
   14.0727    5.3648    0.9928 N   0  0  0  0  0
   14.5818    2.4310    0.5489 Cl  0  0  0  0  0
    3.6680    3.1036   -3.3006 H   0  0  0  0  0
    4.8958    2.2045   -4.2023 H   0  0  0  0  0
    5.3716    3.3186   -2.8997 H   0  0  0  0  0
    3.6200    0.8637   -2.5142 H   0  0  0  0  0
    4.2723    1.8460   -1.2128 H   0  0  0  0  0
    5.2032   -0.2988   -0.2698 H   0  0  0  0  0
    6.4091   -1.1745   -1.2133 H   0  0  0  0  0
    3.4073   -1.1731   -1.7330 H   0  0  0  0  0
    4.4380   -2.5052   -1.2149 H   0  0  0  0  0
    4.6092   -1.8547   -2.8514 H   0  0  0  0  0
    7.1539    2.0001   -2.5999 H   0  0  0  0  0
    7.7608    0.5262   -1.9441 H   0  0  0  0  0
    6.9804    1.1424    0.3485 H   0  0  0  0  0
    6.2036    2.6056   -0.2851 H   0  0  0  0  0
    8.1802    3.6766   -0.1785 H   0  0  0  0  0
   12.0456    1.3261    0.1168 H   0  0  0  0  0
   11.0973    8.5674    1.3753 H   0  0  0  0  0
   12.4572    8.0209    0.3874 H   0  0  0  0  0
   12.3689    7.5963    2.1141 H   0  0  0  0  0
    7.9178    7.1498   -0.1844 H   0  0  0  0  0
    8.8779    8.3242    0.7229 H   0  0  0  0  0
    7.9400    7.0946    1.5890 H   0  0  0  0  0
   14.8903    5.0688    0.4634 H   0  0  0  0  0
   13.9456    6.3676    1.0012 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 22  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL39356

>  <PubChem CID>
14116959

>  <Formula>
C17H24ClN3O2

>  <Molecular Weight>
337.848000

>  <IUPAC Name>
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2,3-dimethyl-1-benzofuran-7-carboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C2=C1OC(=C2C)C)N)Cl

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C2=C1OC(=C2C)C)N)Cl

>  <InChI Std. ID>
InChI=1S/C17H24ClN3O2/c1-5-21(6-2)8-7-20-17(22)12-9-13(18)15(19)14-10(3)11(4)23-16(12)14/h9H,5-8,19H2,1-4H3,(H,20,22)

>  <InChI Key>
ZRVXWCHHUAXJDI-UHFFFAOYSA-N

