
 CHEMBL365055

 60 61  0  0  0  0  0  0  0  0999 V2000
    5.1054   -0.4999    2.6805 C   0  0  0  0  0
    4.4426    0.5127    1.7537 C   0  0  0  0  0
    4.7073    0.2693    0.3263 N   0  0  0  0  0
    4.2471   -1.0422   -0.1540 C   0  0  0  0  0
    2.7496   -1.3178   -0.0396 C   0  0  0  0  0
    4.2080    1.3696   -0.5208 C   0  0  0  0  0
    4.8300    2.7621   -0.2809 C   0  0  0  0  0
    6.2423    2.8338   -0.5939 N   0  0  0  0  0
    7.2485    2.7397    0.3395 C   0  0  0  0  0
    7.0820    2.4808    1.5235 O   0  0  0  0  0
    8.6309    2.9853   -0.1716 C   0  0  0  0  0
    8.9108    3.8870   -1.2125 C   0  0  0  0  0
   10.2404    4.1106   -1.5880 C   0  0  0  0  0
   11.2974    3.4291   -0.9741 C   0  0  0  0  0
   11.0080    2.5101    0.0393 C   0  0  0  0  0
    9.6854    2.2987    0.4450 C   0  0  0  0  0
   12.6602    3.6392   -1.3021 N   0  0  0  0  0
   13.1636    4.5093   -2.2624 C   0  0  0  0  0
   12.4717    5.1764   -3.0232 O   0  0  0  0  0
   14.5489    4.5302   -2.2504 N   0  0  0  0  0
   15.3731    5.4211   -2.9787 C   0  0  0  0  0
   14.8947    6.5722   -3.6027 C   0  0  0  0  0
   15.7580    7.4081   -4.3141 C   0  0  0  0  0
   17.1142    7.1087   -4.4249 C   0  0  0  0  0
   17.6138    5.9896   -3.7603 C   0  0  0  0  0
   16.7440    5.1472   -3.0478 C   0  0  0  0  0
   17.8280    8.0072   -5.1568 O   0  0  0  0  0
   18.9952    7.5827   -5.8425 C   0  0  0  0  0
   18.9707    8.1127   -7.0859 F   0  0  0  0  0
   20.0869    8.0501   -5.2057 F   0  0  0  0  0
   19.0971    6.2421   -5.9689 F   0  0  0  0  0
    7.8557    4.5615   -1.7790 O   0  0  0  0  0
    8.0351    5.0190   -3.1194 C   0  0  0  0  0
    5.0359   -0.1524    3.7172 H   0  0  0  0  0
    6.1671   -0.6203    2.4413 H   0  0  0  0  0
    4.6186   -1.4778    2.6282 H   0  0  0  0  0
    4.8402    1.4865    2.0492 H   0  0  0  0  0
    3.3668    0.5547    1.9577 H   0  0  0  0  0
    4.7928   -1.8349    0.3703 H   0  0  0  0  0
    4.5430   -1.1590   -1.2048 H   0  0  0  0  0
    2.4081   -1.2892    0.9991 H   0  0  0  0  0
    2.5274   -2.3170   -0.4286 H   0  0  0  0  0
    2.1594   -0.6023   -0.6198 H   0  0  0  0  0
    3.1215    1.4659   -0.4162 H   0  0  0  0  0
    4.4051    1.1134   -1.5730 H   0  0  0  0  0
    4.6574    3.1226    0.7365 H   0  0  0  0  0
    4.3399    3.4758   -0.9543 H   0  0  0  0  0
    6.5027    3.1311   -1.5257 H   0  0  0  0  0
   10.4431    4.8563   -2.3438 H   0  0  0  0  0
   11.7980    1.9560    0.5386 H   0  0  0  0  0
    9.4731    1.5929    1.2491 H   0  0  0  0  0
   13.3352    3.1392   -0.7420 H   0  0  0  0  0
   15.0144    3.7574   -1.7979 H   0  0  0  0  0
   13.8499    6.8650   -3.5483 H   0  0  0  0  0
   15.3567    8.2991   -4.7934 H   0  0  0  0  0
   18.6722    5.7440   -3.7727 H   0  0  0  0  0
   17.1601    4.2708   -2.5574 H   0  0  0  0  0
    7.0461    5.2932   -3.5024 H   0  0  0  0  0
    8.4312    4.2249   -3.7590 H   0  0  0  0  0
    8.6632    5.9110   -3.1469 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  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 32  1  0  0  0
 13 14  2  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
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 27 28  1  0  0  0
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 28 30  1  0  0  0
 28 29  1  0  0  0
 32 33  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL365055

>  <PubChem CID>
10434776

>  <Formula>
C22H27F3N4O4

>  <Molecular Weight>
468.477000

>  <IUPAC Name>
N-[2-(diethylamino)ethyl]-2-methoxy-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]benzamide

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=C(C=C(C=C1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)OC

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=C(C=C(C=C1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)OC

>  <InChI Std. ID>
InChI=1S/C22H27F3N4O4/c1-4-29(5-2)13-12-26-20(30)18-11-8-16(14-19(18)32-3)28-21(31)27-15-6-9-17(10-7-15)33-22(23,24)25/h6-11,14H,4-5,12-13H2,1-3H3,(H,26,30)(H2,27,28,31)

>  <InChI Key>
CYQHDGVGYUKXFU-UHFFFAOYSA-N

