
 CHEMBL41706

 54 55  0  0  0  0  0  0  0  0999 V2000
    3.9457    6.0217    4.4788 C   0  0  0  0  0
    3.2622    5.8790    3.1234 C   0  0  0  0  0
    3.7440    4.7284    2.3391 N   0  0  0  0  0
    2.7964    4.3950    1.2603 C   0  0  0  0  0
    2.5814    5.4623    0.1911 C   0  0  0  0  0
    5.1415    4.9007    1.8768 C   0  0  0  0  0
    5.7084    3.6856    1.1071 C   0  0  0  0  0
    7.1476    3.7388    0.9100 N   0  0  0  0  0
    7.7230    4.3666   -0.1697 C   0  0  0  0  0
    7.0801    5.0066   -0.9959 O   0  0  0  0  0
    9.2109    4.2912   -0.2837 C   0  0  0  0  0
    9.8409    5.4115   -0.8474 C   0  0  0  0  0
   11.2282    5.4509   -0.9681 C   0  0  0  0  0
   12.0176    4.3650   -0.5586 C   0  0  0  0  0
   11.3819    3.2656    0.0371 C   0  0  0  0  0
    9.9823    3.1879    0.1316 C   0  0  0  0  0
    9.3144    2.0900    0.6119 O   0  0  0  0  0
   10.0139    0.8486    0.7177 C   0  0  0  0  0
   10.5942    0.6253    2.1114 C   0  0  0  0  0
   10.3643    1.3997    3.0423 O   0  0  0  0  0
   11.4544   -0.5725    2.3639 C   0  0  0  0  0
   11.8464   -1.4565    1.3508 C   0  0  0  0  0
   12.6678   -2.5492    1.6519 C   0  0  0  0  0
   13.0952   -2.7710    2.9605 C   0  0  0  0  0
   12.7040   -1.9016    3.9749 C   0  0  0  0  0
   11.8897   -0.8067    3.6779 C   0  0  0  0  0
   13.4224    4.4405   -0.5288 N   0  0  0  0  0
   11.9582    6.8593   -1.6573 Cl  0  0  0  0  0
    3.4148    6.7647    5.0843 H   0  0  0  0  0
    4.9806    6.3609    4.3786 H   0  0  0  0  0
    3.9371    5.0760    5.0303 H   0  0  0  0  0
    3.3650    6.8170    2.5648 H   0  0  0  0  0
    2.1918    5.7472    3.3302 H   0  0  0  0  0
    1.8238    4.1588    1.7122 H   0  0  0  0  0
    3.0982    3.4592    0.7769 H   0  0  0  0  0
    2.1424    6.3725    0.6115 H   0  0  0  0  0
    1.8867    5.0875   -0.5682 H   0  0  0  0  0
    3.5136    5.7267   -0.3158 H   0  0  0  0  0
    5.7848    5.0440    2.7532 H   0  0  0  0  0
    5.2470    5.8072    1.2679 H   0  0  0  0  0
    5.2355    3.6051    0.1224 H   0  0  0  0  0
    5.5073    2.7621    1.6603 H   0  0  0  0  0
    7.7459    3.2220    1.5473 H   0  0  0  0  0
    9.2438    6.2592   -1.1782 H   0  0  0  0  0
   12.0137    2.4805    0.4395 H   0  0  0  0  0
   10.7742    0.7464   -0.0629 H   0  0  0  0  0
    9.2690    0.0623    0.5512 H   0  0  0  0  0
   11.5373   -1.3270    0.3187 H   0  0  0  0  0
   12.9772   -3.2321    0.8633 H   0  0  0  0  0
   13.7327   -3.6219    3.1903 H   0  0  0  0  0
   13.0325   -2.0721    4.9977 H   0  0  0  0  0
   11.5951   -0.1352    4.4835 H   0  0  0  0  0
   13.9039    3.5505   -0.5953 H   0  0  0  0  0
   13.7929    5.1385   -1.1727 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  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 44  1  0  0  0
 13 14  2  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL41706

>  <PubChem CID>
14116890

>  <Formula>
C21H26ClN3O3

>  <Molecular Weight>
403.907000

>  <IUPAC Name>
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-phenacyloxybenzamide

>  <XlogP>
4.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCC(=O)C2=CC=CC=C2)N)Cl

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCC(=O)C2=CC=CC=C2)N)Cl

>  <InChI Std. ID>
InChI=1S/C21H26ClN3O3/c1-3-25(4-2)11-10-24-21(27)16-12-17(22)18(23)13-20(16)28-14-19(26)15-8-6-5-7-9-15/h5-9,12-13H,3-4,10-11,14,23H2,1-2H3,(H,24,27)

>  <InChI Key>
UFPUUPPDXVYKPL-UHFFFAOYSA-N

