
 CHEMBL53149

 55 57  0  0  0  0  0  0  0  0999 V2000
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    3.0065    2.9433    0.4666 C   0  0  0  0  0
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    2.2316    5.1885   -0.1688 C   0  0  0  0  0
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    2.7029    6.3266   -0.7796 N   0  0  0  0  0
    1.8537    7.4721   -1.0303 C   0  0  0  0  0
    1.1911    7.3999   -2.4071 C   0  0  0  0  0
    2.2113    7.4427   -3.5544 C   0  0  0  0  0
    1.5638    7.5432   -4.9407 C   0  0  0  0  0
    0.7528    6.3347   -5.3163 C   0  0  0  0  0
    1.3574    5.1804   -5.8054 C   0  0  0  0  0
    0.6885    4.0527   -6.1350 N   0  0  0  0  0
   -0.6507    4.0720   -5.9637 C   0  0  0  0  0
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    6.9001   -2.1528   -0.0150 C   0  0  0  0  0
    5.7041   -2.1261   -0.7317 C   0  0  0  0  0
    4.6988   -1.2258   -0.3744 C   0  0  0  0  0
    8.5647   -1.3109    1.9348 Cl  0  0  0  0  0
    2.0627    0.5852    5.3332 H   0  0  0  0  0
    3.8776    1.0436    3.7172 H   0  0  0  0  0
    1.3735   -0.3746    0.5051 H   0  0  0  0  0
   -0.0956   -0.3486    4.5492 H   0  0  0  0  0
    4.7544    1.9632   -0.3081 H   0  0  0  0  0
    2.1063    2.8386    1.0707 H   0  0  0  0  0
    4.1063    4.2187   -0.8156 H   0  0  0  0  0
    3.6298    6.3329   -1.1813 H   0  0  0  0  0
    2.4787    8.3672   -0.9489 H   0  0  0  0  0
    1.0814    7.5266   -0.2554 H   0  0  0  0  0
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    0.5960    6.4816   -2.4714 H   0  0  0  0  0
    2.8573    6.5573   -3.5124 H   0  0  0  0  0
    2.8618    8.3159   -3.4191 H   0  0  0  0  0
    2.3521    7.6816   -5.6924 H   0  0  0  0  0
    0.9410    8.4446   -4.9980 H   0  0  0  0  0
    2.4329    5.1251   -5.9503 H   0  0  0  0  0
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   -2.4266    5.1255   -5.3624 H   0  0  0  0  0
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    7.6836   -2.8503   -0.2991 H   0  0  0  0  0
    5.5560   -2.8008   -1.5713 H   0  0  0  0  0
    3.7731   -1.2057   -0.9462 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
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  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 35  1  0  0  0
  8 25  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
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 11 12  1  0  0  0
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 18 19  1  0  0  0
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 18 47  1  0  0  0
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 20 21  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL53149

>  <PubChem CID>
14347340

>  <Formula>
C26H24Cl2N2O

>  <Molecular Weight>
451.391000

>  <IUPAC Name>
(2E)-5,5-bis(3-chlorophenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC(=CC(=C1)Cl)C(=CC=CC(=O)NCCCCC2=CN=CC=C2)C3=CC(=CC=C3)Cl

>  <Isomeric SMILES>
C1=CC(=CC(=C1)Cl)C(=C/C=C/C(=O)NCCCCC2=CN=CC=C2)C3=CC(=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C26H24Cl2N2O/c27-23-11-3-9-21(17-23)25(22-10-4-12-24(28)18-22)13-5-14-26(31)30-16-2-1-7-20-8-6-15-29-19-20/h3-6,8-15,17-19H,1-2,7,16H2,(H,30,31)/b14-5+

>  <InChI Key>
DFLJFWPHOWAYHJ-LHHJGKSTSA-N

