
 CHEMBL310343

 56 58  0  0  0  0  0  0  0  0999 V2000
    1.4080    2.1242   -0.8164 C   0  0  0  0  0
    2.7591    1.5660   -1.1483 C   0  0  0  0  0
    3.8631    2.3971   -1.3518 C   0  0  0  0  0
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    6.5389   -0.0600   -2.2169 N   0  0  0  0  0
    6.9671   -1.4260   -1.8699 C   0  0  0  0  0
    6.5357   -2.4410   -2.9294 C   0  0  0  0  0
    5.7545   -3.5318   -2.4746 C   0  0  0  0  0
    5.3193   -4.5339   -3.3369 C   0  0  0  0  0
    5.6629   -4.4774   -4.6775 C   0  0  0  0  0
    6.4391   -3.4200   -5.1504 C   0  0  0  0  0
    6.8917   -2.3867   -4.2998 C   0  0  0  0  0
    7.7331   -1.2675   -4.9088 C   0  0  0  0  0
    9.0417   -1.8037   -5.5019 C   0  0  0  0  0
    6.9446   -0.4834   -5.9644 C   0  0  0  0  0
    8.4926   -1.4638   -1.6164 C   0  0  0  0  0
    9.1673   -0.4302   -1.5315 O   0  0  0  0  0
    9.1294   -2.8244   -1.3907 C   0  0  0  0  0
    9.8920   -2.8743   -0.0695 C   0  0  0  0  0
   10.4482   -4.2287    0.3167 C   0  0  0  0  0
   11.1119   -4.3531    1.5435 C   0  0  0  0  0
   11.6229   -5.5891    1.9141 C   0  0  0  0  0
   11.5195   -6.7014    1.1589 N   0  0  0  0  0
   10.8835   -6.5668   -0.0222 C   0  0  0  0  0
   10.3420   -5.3729   -0.4805 C   0  0  0  0  0
    6.4327    2.9427   -1.9271 Cl  0  0  0  0  0
    0.6943    1.8736   -1.6082 H   0  0  0  0  0
    1.4346    3.2140   -0.7184 H   0  0  0  0  0
    1.0509    1.7094    0.1319 H   0  0  0  0  0
    3.7572    3.4756   -1.2635 H   0  0  0  0  0
    4.2214   -1.4240   -1.7635 H   0  0  0  0  0
    2.0775   -0.4826   -1.1601 H   0  0  0  0  0
    7.2953    0.6143   -2.0540 H   0  0  0  0  0
    6.5393   -1.6881   -0.8920 H   0  0  0  0  0
    5.4699   -3.6040   -1.4255 H   0  0  0  0  0
    4.7109   -5.3522   -2.9616 H   0  0  0  0  0
    5.3253   -5.2517   -5.3612 H   0  0  0  0  0
    6.6873   -3.4053   -6.2104 H   0  0  0  0  0
    8.0254   -0.5494   -4.1409 H   0  0  0  0  0
    8.8686   -2.4545   -6.3656 H   0  0  0  0  0
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    6.6860   -1.1028   -6.8304 H   0  0  0  0  0
    7.5323    0.3645   -6.3326 H   0  0  0  0  0
    6.0120   -0.0898   -5.5454 H   0  0  0  0  0
    9.7874   -3.0329   -2.2415 H   0  0  0  0  0
    8.3485   -3.5892   -1.3779 H   0  0  0  0  0
    9.2202   -2.5436    0.7343 H   0  0  0  0  0
   10.7232   -2.1586   -0.1049 H   0  0  0  0  0
   11.2343   -3.5018    2.2059 H   0  0  0  0  0
   12.1449   -5.7184    2.8579 H   0  0  0  0  0
   10.8154   -7.4737   -0.6167 H   0  0  0  0  0
    9.8523   -5.3673   -1.4477 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 19  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
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 15 16  1  0  0  0
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 16 17  1  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 28  1  0  0  0
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 28 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL310343

>  <PubChem CID>
44317667

>  <Formula>
C25H27ClN2O

>  <Molecular Weight>
406.954000

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

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C25H27ClN2O/c1-17(2)20-6-4-5-7-21(20)25(28-23-10-8-18(3)16-22(23)26)24(29)11-9-19-12-14-27-15-13-19/h4-8,10,12-17,25,28H,9,11H2,1-3H3

>  <InChI Key>
AEJQSVDZOIAELQ-UHFFFAOYSA-N

