
 CHEMBL81376

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.4838    0.5509   -4.5495 C   0  0  0  0  0
    1.8863    0.5743   -4.0199 C   0  0  0  0  0
    2.3551    1.6887   -3.3222 C   0  0  0  0  0
    3.6687    1.7176   -2.8371 C   0  0  0  0  0
    4.5597    0.6376   -3.0317 C   0  0  0  0  0
    4.0826   -0.4489   -3.7736 C   0  0  0  0  0
    2.7614   -0.4915   -4.2441 C   0  0  0  0  0
    5.8847    0.7480   -2.5901 N   0  0  0  0  0
    6.8968   -0.3188   -2.7394 C   0  0  0  0  0
    7.5071   -0.3138   -4.1431 C   0  0  0  0  0
    7.5162    0.8788   -4.9015 C   0  0  0  0  0
    8.1105    0.9423   -6.1611 C   0  0  0  0  0
    8.7183   -0.1859   -6.6919 C   0  0  0  0  0
    8.7194   -1.3775   -5.9661 C   0  0  0  0  0
    8.1284   -1.4596   -4.6916 C   0  0  0  0  0
    8.1482   -2.7543   -3.9896 C   0  0  0  0  0
    9.2445   -3.5144   -3.8663 C   0  0  0  0  0
    7.9193   -0.1634   -1.5897 C   0  0  0  0  0
    7.5423   -0.2445   -0.4115 O   0  0  0  0  0
    9.3550    0.2301   -1.8702 C   0  0  0  0  0
    9.4800    1.7473   -1.9072 C   0  0  0  0  0
   10.8792    2.1934   -2.2389 C   0  0  0  0  0
   11.3037    2.2885   -3.5657 C   0  0  0  0  0
   12.5975    2.7148   -3.8194 C   0  0  0  0  0
   13.4877    3.0397   -2.8587 N   0  0  0  0  0
   13.0617    2.9292   -1.5825 C   0  0  0  0  0
   11.7884    2.5116   -1.2254 C   0  0  0  0  0
    4.1831    3.1437   -1.9935 Cl  0  0  0  0  0
   -0.2274    0.7993   -3.7545 H   0  0  0  0  0
    0.2166   -0.4379   -4.9349 H   0  0  0  0  0
    0.3783    1.2753   -5.3645 H   0  0  0  0  0
    1.7019    2.5429   -3.1606 H   0  0  0  0  0
    4.7161   -1.3003   -3.9999 H   0  0  0  0  0
    2.4279   -1.3682   -4.7977 H   0  0  0  0  0
    5.9162    1.2062   -1.6757 H   0  0  0  0  0
    6.4120   -1.2829   -2.5494 H   0  0  0  0  0
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    8.0910    1.8720   -6.7242 H   0  0  0  0  0
    9.1805   -0.1454   -7.6739 H   0  0  0  0  0
    9.1882   -2.2534   -6.4147 H   0  0  0  0  0
    7.2083   -3.1042   -3.5664 H   0  0  0  0  0
   10.2067   -3.2198   -4.2722 H   0  0  0  0  0
    9.1979   -4.4684   -3.3511 H   0  0  0  0  0
    9.7264   -0.2426   -2.7824 H   0  0  0  0  0
    9.9741   -0.1832   -1.0618 H   0  0  0  0  0
    9.1792    2.1694   -0.9400 H   0  0  0  0  0
    8.7863    2.1817   -2.6346 H   0  0  0  0  0
   10.6423    2.0437   -4.3901 H   0  0  0  0  0
   12.9635    2.8139   -4.8398 H   0  0  0  0  0
   13.7942    3.1960   -0.8260 H   0  0  0  0  0
   11.5141    2.4469   -0.1775 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 13 14  1  0  0  0
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 16 41  1  0  0  0
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 18 20  1  0  0  0
 18 19  2  0  0  0
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 20 44  1  0  0  0
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 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL81376

>  <PubChem CID>
44317759

>  <Formula>
C24H23ClN2O

>  <Molecular Weight>
390.911000

>  <IUPAC Name>
1-(2-chloro-4-methylanilino)-1-(2-ethenylphenyl)-4-pyridin-4-ylbutan-2-one

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=C(C=C1)NC(C2=CC=CC=C2C=C)C(=O)CCC3=CC=NC=C3)Cl

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)NC(C2=CC=CC=C2C=C)C(=O)CCC3=CC=NC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C24H23ClN2O/c1-3-19-6-4-5-7-20(19)24(27-22-10-8-17(2)16-21(22)25)23(28)11-9-18-12-14-26-15-13-18/h3-8,10,12-16,24,27H,1,9,11H2,2H3

>  <InChI Key>
ADGMESDWXBUFLH-UHFFFAOYSA-N

