
 CHEMBL2114428

 57 58  0  0  0  0  0  0  0  0999 V2000
    3.7493   -0.7297   -1.6940 C   0  0  0  0  0
    3.6710   -0.1051   -0.3025 C   0  0  0  0  0
    4.9842    0.0530    0.3659 N   0  0  0  0  0
    4.8139    0.4773    1.7716 C   0  0  0  0  0
    4.0230   -0.5037    2.6347 C   0  0  0  0  0
    5.8112    1.0381   -0.3890 C   0  0  0  0  0
    7.1964    1.3835    0.2090 C   0  0  0  0  0
    8.1274    2.0736   -0.6819 N   0  0  0  0  0
    7.7627    3.0767   -1.5539 C   0  0  0  0  0
    6.5956    3.3668   -1.7982 O   0  0  0  0  0
    8.8489    3.8239   -2.2582 C   0  0  0  0  0
    8.4731    4.4481   -3.4621 C   0  0  0  0  0
    9.3847    5.2196   -4.1778 C   0  0  0  0  0
   10.7078    5.3526   -3.7377 C   0  0  0  0  0
   11.0626    4.7700   -2.5115 C   0  0  0  0  0
   10.1553    3.9969   -1.7636 C   0  0  0  0  0
   10.4746    3.4105   -0.5611 O   0  0  0  0  0
   11.6961    3.8078    0.0520 C   0  0  0  0  0
   11.9274    2.9999    1.3182 C   0  0  0  0  0
   12.8240    2.1545    1.3557 O   0  0  0  0  0
   11.0662    3.3509    2.5127 C   0  0  0  0  0
   10.8864    2.2231    3.4989 C   0  0  0  0  0
   10.2130    1.0521    3.1169 C   0  0  0  0  0
   10.0330    0.0105    4.0264 C   0  0  0  0  0
   10.5183    0.1249    5.3255 C   0  0  0  0  0
   11.1892    1.2833    5.7178 C   0  0  0  0  0
   11.3725    2.3268    4.8086 C   0  0  0  0  0
   11.6136    6.2307   -4.3615 N   0  0  0  0  0
    8.8591    5.9845   -5.6363 Cl  0  0  0  0  0
    4.2556   -0.0836   -2.4150 H   0  0  0  0  0
    2.7370   -0.9057   -2.0763 H   0  0  0  0  0
    4.2664   -1.6955   -1.6622 H   0  0  0  0  0
    3.0340   -0.7785    0.2805 H   0  0  0  0  0
    3.1461    0.8563   -0.3621 H   0  0  0  0  0
    4.3458    1.4681    1.8289 H   0  0  0  0  0
    5.7997    0.5552    2.2420 H   0  0  0  0  0
    2.9504   -0.4668    2.4170 H   0  0  0  0  0
    4.1441   -0.2507    3.6942 H   0  0  0  0  0
    4.3747   -1.5324    2.4949 H   0  0  0  0  0
    5.2325    1.9623   -0.4965 H   0  0  0  0  0
    5.9975    0.6426   -1.3926 H   0  0  0  0  0
    7.7058    0.4634    0.5157 H   0  0  0  0  0
    7.0853    2.0207    1.0937 H   0  0  0  0  0
    9.1148    1.9899   -0.4740 H   0  0  0  0  0
    7.4547    4.3418   -3.8357 H   0  0  0  0  0
   12.0744    4.9527   -2.1608 H   0  0  0  0  0
   11.6714    4.8725    0.3202 H   0  0  0  0  0
   12.5539    3.6090   -0.6052 H   0  0  0  0  0
   10.0730    3.6656    2.1669 H   0  0  0  0  0
   11.5290    4.2197    3.0001 H   0  0  0  0  0
    9.8366    0.9374    2.1042 H   0  0  0  0  0
    9.5187   -0.8952    3.7184 H   0  0  0  0  0
   10.3816   -0.6892    6.0326 H   0  0  0  0  0
   11.5727    1.3686    6.7308 H   0  0  0  0  0
   11.9048    3.2182    5.1346 H   0  0  0  0  0
   12.5912    5.9786   -4.2596 H   0  0  0  0  0
   11.3632    6.4264   -5.3304 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  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  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 44  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 45  1  0  0  0
 13 14  2  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
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 21 50  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
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 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2114428

>  <PubChem CID>
14116896

>  <Formula>
C22H28ClN3O3

>  <Molecular Weight>
417.934000

>  <IUPAC Name>
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(2-oxo-3-phenylpropoxy)benzamide

>  <XlogP>
4.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCC(=O)CC2=CC=CC=C2)N)Cl

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCC(=O)CC2=CC=CC=C2)N)Cl

>  <InChI Std. ID>
InChI=1S/C22H28ClN3O3/c1-3-26(4-2)11-10-25-22(28)18-13-19(23)20(24)14-21(18)29-15-17(27)12-16-8-6-5-7-9-16/h5-9,13-14H,3-4,10-12,15,24H2,1-2H3,(H,25,28)

>  <InChI Key>
XIKNRONEPQCKTI-UHFFFAOYSA-N

