
 CHEMBL119800

 54 56  0  0  0  0  0  0  0  0999 V2000
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    8.8047    1.6562   -0.6734 C   0  0  0  0  0
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    9.7472    0.5008   -0.5704 C   0  0  0  0  0
   10.8676    0.6261   -1.0528 O   0  0  0  0  0
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   11.1856   -2.1427   -0.1376 C   0  0  0  0  0
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    9.1659   -2.8470    0.9454 C   0  0  0  0  0
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    6.1855    4.9159   -0.9381 O   0  0  0  0  0
    6.6812    6.1687   -1.3956 C   0  0  0  0  0
    0.7961    0.4713   -0.0552 H   0  0  0  0  0
    1.0325   -1.2588    0.1286 H   0  0  0  0  0
    0.8365   -0.5683   -1.4966 H   0  0  0  0  0
    3.0503   -2.3051   -0.5495 H   0  0  0  0  0
    4.4420   -1.3794   -1.0506 H   0  0  0  0  0
    3.0795   -1.5909   -2.1752 H   0  0  0  0  0
    2.5010    1.8481   -0.9350 H   0  0  0  0  0
    2.6704    0.8869   -2.4002 H   0  0  0  0  0
    5.0998    0.6297   -2.0128 H   0  0  0  0  0
    4.4972    3.0576   -0.2181 H   0  0  0  0  0
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   11.7950   -1.4076   -0.6537 H   0  0  0  0  0
   12.7730   -3.5694   -0.2176 H   0  0  0  0  0
    9.1088   -4.8613    1.6654 H   0  0  0  0  0
    8.1498   -2.6639    1.2846 H   0  0  0  0  0
   10.6911   -6.0833    2.9500 H   0  0  0  0  0
   11.7216   -8.3046    3.2643 H   0  0  0  0  0
   13.7356   -8.0727   -0.3137 H   0  0  0  0  0
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    5.8246    6.8345   -1.5380 H   0  0  0  0  0
    7.1889    6.0673   -2.3609 H   0  0  0  0  0
    7.3370    6.6289   -0.6499 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 31  1  0  0  0
  1 32  1  0  0  0
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  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
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M  END

>  <Chemical Name>
CHEMBL119800

>  <PubChem CID>
10643939

>  <Formula>
C24H25N3O2

>  <Molecular Weight>
387.483000

>  <IUPAC Name>
3-[(E)-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-SNAWJCMRSA-N

