
 CHEMBL2111779

 54 56  0  0  0  0  0  0  0  0999 V2000
    0.8256    1.5901   -2.3768 C   0  0  0  0  0
    2.2809    1.7339   -2.4563 N   0  0  0  0  0
    2.6136    3.0568   -2.9961 C   0  0  0  0  0
    2.8742    1.5265   -1.1259 C   0  0  0  0  0
    4.3753    1.5577   -1.1677 C   0  0  0  0  0
    5.1040    2.4972   -0.5427 C   0  0  0  0  0
    6.5667    2.6343   -0.6480 C   0  0  0  0  0
    7.1574    3.9149   -0.7143 C   0  0  0  0  0
    8.5508    4.0460   -0.7787 C   0  0  0  0  0
    9.3647    2.9111   -0.7866 C   0  0  0  0  0
    8.7841    1.6417   -0.7174 C   0  0  0  0  0
    7.3934    1.5022   -0.6556 C   0  0  0  0  0
    9.6191    0.4147   -0.7170 C   0  0  0  0  0
    9.2779   -0.5163   -1.4342 O   0  0  0  0  0
   10.6863    0.4532    0.1612 N   0  0  0  0  0
   11.6454   -0.5575    0.3729 C   0  0  0  0  0
   11.7541   -1.7032   -0.4112 C   0  0  0  0  0
   12.7388   -2.6636   -0.1389 C   0  0  0  0  0
   13.6382   -2.5182    0.9303 C   0  0  0  0  0
   13.5148   -1.3557    1.7097 C   0  0  0  0  0
   12.5417   -0.3862    1.4305 C   0  0  0  0  0
   14.6662   -3.5435    1.2199 C   0  0  0  0  0
   15.9431   -3.1948    1.6822 C   0  0  0  0  0
   16.8729   -4.1922    1.9414 C   0  0  0  0  0
   16.6323   -5.5068    1.7701 N   0  0  0  0  0
   15.4051   -5.8364    1.3220 C   0  0  0  0  0
   14.4092   -4.9110    1.0434 C   0  0  0  0  0
    6.3141    4.9995   -0.6672 O   0  0  0  0  0
    6.7094    6.1160   -1.4575 C   0  0  0  0  0
    0.5540    0.5910   -2.0187 H   0  0  0  0  0
    0.3734    1.7000   -3.3690 H   0  0  0  0  0
    0.3725    2.3324   -1.7088 H   0  0  0  0  0
    2.1167    3.2156   -3.9598 H   0  0  0  0  0
    3.6868    3.1457   -3.1965 H   0  0  0  0  0
    2.3174    3.8669   -2.3196 H   0  0  0  0  0
    2.5866    0.5359   -0.7503 H   0  0  0  0  0
    2.4863    2.2603   -0.4068 H   0  0  0  0  0
    4.8472    0.7973   -1.7851 H   0  0  0  0  0
    4.6031    3.2759    0.0294 H   0  0  0  0  0
    9.0225    5.0231   -0.8121 H   0  0  0  0  0
   10.4426    3.0274   -0.8655 H   0  0  0  0  0
    6.9640    0.5036   -0.6001 H   0  0  0  0  0
   10.7348    1.2488    0.7852 H   0  0  0  0  0
   11.0940   -1.8804   -1.2550 H   0  0  0  0  0
   12.7932   -3.5298   -0.7957 H   0  0  0  0  0
   14.1693   -1.1930    2.5634 H   0  0  0  0  0
   12.4901    0.4931    2.0676 H   0  0  0  0  0
   16.2303   -2.1592    1.8304 H   0  0  0  0  0
   17.8678   -3.9473    2.3023 H   0  0  0  0  0
   15.2308   -6.9003    1.1883 H   0  0  0  0  0
   13.4425   -5.2678    0.7030 H   0  0  0  0  0
    5.8386    6.7696   -1.5682 H   0  0  0  0  0
    7.0284    5.8110   -2.4601 H   0  0  0  0  0
    7.4926    6.6899   -0.9533 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  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
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 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
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 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
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 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2111779

>  <PubChem CID>
10500422

>  <Formula>
C24H25N3O2

>  <Molecular Weight>
387.483000

>  <IUPAC Name>
3-[(Z)-3-(dimethylamino)prop-1-enyl]-4-methoxy-N-(4-pyridin-4-ylphenyl)benzamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CC=CC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)C3=CC=NC=C3)OC

>  <Isomeric SMILES>
CN(C)C/C=C\C1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)C3=CC=NC=C3)OC

>  <InChI Std. ID>
InChI=1S/C24H25N3O2/c1-27(2)16-4-5-20-17-21(8-11-23(20)29-3)24(28)26-22-9-6-18(7-10-22)19-12-14-25-15-13-19/h4-15,17H,16H2,1-3H3,(H,26,28)/b5-4-

>  <InChI Key>
AAFLHUGZAQQWED-PLNGDYQASA-N

