
 CHEMBL179870

 57 60  0  0  0  0  0  0  0  0999 V2000
    0.7815    0.6367   -2.3116 C   0  0  0  0  0
    1.3431    0.7136   -0.9612 N   0  0  0  0  0
    2.3464   -0.3435   -0.7906 C   0  0  0  0  0
    1.9221    2.0456   -0.6858 C   0  0  0  0  0
    0.9095    3.1994   -0.7191 C   0  0  0  0  0
    1.6490    4.3473   -0.0221 C   0  0  0  0  0
    2.5618    3.6818    0.9063 N   0  0  0  0  0
    2.4897    2.2284    0.7421 C   0  0  0  0  0
    2.9816    4.2819    2.0722 C   0  0  0  0  0
    3.2620    5.6531    2.1322 C   0  0  0  0  0
    3.7161    6.2666    3.3149 C   0  0  0  0  0
    3.8913    5.5208    4.4837 C   0  0  0  0  0
    3.6212    4.1586    4.4353 C   0  0  0  0  0
    3.1870    3.5534    3.2490 C   0  0  0  0  0
    4.3201    6.1956    5.6484 N   0  0  0  0  0
    4.5549    5.6315    6.8928 C   0  0  0  0  0
    4.4656    4.4389    7.1679 O   0  0  0  0  0
    4.9083    6.5655    8.0056 C   0  0  0  0  0
    5.4209    7.8542    7.8084 C   0  0  0  0  0
    5.6856    8.6805    8.9088 C   0  0  0  0  0
    5.4148    8.2355   10.2062 C   0  0  0  0  0
    4.9746    6.9323   10.4133 C   0  0  0  0  0
    4.7186    6.1036    9.3193 C   0  0  0  0  0
    5.6250    8.9946   11.3342 O   0  0  0  0  0
    5.2737   10.3254   11.3168 C   0  0  0  0  0
    4.1830   10.8431   10.6110 C   0  0  0  0  0
    3.9217   12.2139   10.6392 C   0  0  0  0  0
    4.7215   13.0614   11.4056 C   0  0  0  0  0
    5.7742   12.5378   12.1556 C   0  0  0  0  0
    6.0474   11.1705   12.1135 C   0  0  0  0  0
   -0.0528    1.3345   -2.4333 H   0  0  0  0  0
    0.3690   -0.3614   -2.4996 H   0  0  0  0  0
    1.5310    0.8481   -3.0826 H   0  0  0  0  0
    1.9140   -1.3268   -1.0088 H   0  0  0  0  0
    2.6962   -0.3936    0.2458 H   0  0  0  0  0
    3.2141   -0.1971   -1.4442 H   0  0  0  0  0
    2.7213    2.2625   -1.4102 H   0  0  0  0  0
    0.0105    2.9369   -0.1466 H   0  0  0  0  0
    0.5991    3.4777   -1.7311 H   0  0  0  0  0
    2.2194    4.9347   -0.7488 H   0  0  0  0  0
    0.9310    5.0039    0.4838 H   0  0  0  0  0
    3.4797    1.7694    0.8382 H   0  0  0  0  0
    1.8062    1.7881    1.4786 H   0  0  0  0  0
    3.1629    6.2652    1.2394 H   0  0  0  0  0
    3.9325    7.3306    3.2903 H   0  0  0  0  0
    3.7242    3.5188    5.3044 H   0  0  0  0  0
    2.9857    2.4874    3.2860 H   0  0  0  0  0
    4.3982    7.1973    5.5552 H   0  0  0  0  0
    5.6446    8.2393    6.8190 H   0  0  0  0  0
    6.0957    9.6744    8.7438 H   0  0  0  0  0
    4.8173    6.5592   11.4228 H   0  0  0  0  0
    4.3608    5.0901    9.4970 H   0  0  0  0  0
    3.5321   10.1942   10.0320 H   0  0  0  0  0
    3.0920   12.6197   10.0663 H   0  0  0  0  0
    4.5168   14.1285   11.4273 H   0  0  0  0  0
    6.3830   13.1941   12.7719 H   0  0  0  0  0
    6.8670   10.7627   12.6999 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  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  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
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 22 51  1  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
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 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL179870

>  <PubChem CID>
44388308

>  <Formula>
C25H27N3O2

>  <Molecular Weight>
401.510000

>  <IUPAC Name>
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxybenzamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)C1CCN(C1)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4

>  <Isomeric SMILES>
CN(C)C1CCN(C1)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H27N3O2/c1-27(2)22-16-17-28(18-22)21-12-10-20(11-13-21)26-25(29)19-8-14-24(15-9-19)30-23-6-4-3-5-7-23/h3-15,22H,16-18H2,1-2H3,(H,26,29)

>  <InChI Key>
AAPDSPGBQMKWII-UHFFFAOYSA-N

