
 CHEMBL81726

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.7150   -5.2043    0.3277 C   0  0  0  0  0
    0.7171   -5.6174   -0.5452 C   0  0  0  0  0
   -0.1520   -4.6772   -1.0958 C   0  0  0  0  0
   -0.0159   -3.3150   -0.7918 C   0  0  0  0  0
    1.0041   -2.8706    0.0669 C   0  0  0  0  0
    1.8515   -3.8500    0.6363 C   0  0  0  0  0
    1.2423   -1.3995    0.3958 C   0  0  0  0  0
    1.0172   -1.1390    1.8995 C   0  0  0  0  0
    1.9051   -1.3243    2.7390 O   0  0  0  0  0
   -0.3813   -0.7269    2.3230 C   0  0  0  0  0
   -0.3358    0.2328    3.5112 C   0  0  0  0  0
   -1.6967    0.4366    4.1253 C   0  0  0  0  0
   -2.1210   -0.3795    5.1781 C   0  0  0  0  0
   -3.3789   -0.1687    5.7207 C   0  0  0  0  0
   -4.2328    0.7820    5.2873 N   0  0  0  0  0
   -3.8061    1.5582    4.2685 C   0  0  0  0  0
   -2.5660    1.4253    3.6597 C   0  0  0  0  0
    2.6118   -1.0345   -0.0282 N   0  0  0  0  0
    3.1299    0.2518    0.1953 C   0  0  0  0  0
    4.5278    0.4296    0.3346 C   0  0  0  0  0
    5.0963    1.6925    0.5068 C   0  0  0  0  0
    4.2717    2.8093    0.5194 C   0  0  0  0  0
    2.8967    2.6724    0.3445 C   0  0  0  0  0
    2.3331    1.4031    0.1658 C   0  0  0  0  0
    4.9533    4.3735    0.7358 Cl  0  0  0  0  0
    5.5901   -0.9413    0.3246 Cl  0  0  0  0  0
   -1.2858   -2.1437   -1.5847 Br  0  0  0  0  0
    2.3939   -5.9324    0.7661 H   0  0  0  0  0
    0.6131   -6.6703   -0.7953 H   0  0  0  0  0
   -0.9349   -5.0190   -1.7695 H   0  0  0  0  0
    2.6422   -3.5617    1.3298 H   0  0  0  0  0
    0.5558   -0.7588   -0.1570 H   0  0  0  0  0
   -0.9360   -1.6413    2.5595 H   0  0  0  0  0
   -0.8870   -0.2385    1.4838 H   0  0  0  0  0
    0.0730    1.2004    3.1914 H   0  0  0  0  0
    0.3498   -0.1281    4.2879 H   0  0  0  0  0
   -1.4840   -1.1622    5.5780 H   0  0  0  0  0
   -3.7413   -0.7773    6.5443 H   0  0  0  0  0
   -4.5113    2.3180    3.9433 H   0  0  0  0  0
   -2.2907    2.0890    2.8475 H   0  0  0  0  0
    3.2984   -1.7215    0.2891 H   0  0  0  0  0
    6.1704    1.7990    0.6271 H   0  0  0  0  0
    2.2567    3.5512    0.3331 H   0  0  0  0  0
    1.2636    1.3447   -0.0083 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 31  1  0  0  0
  7 18  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
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 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
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 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL81726

>  <PubChem CID>
44317962

>  <Formula>
C21H17BrCl2N2O

>  <Molecular Weight>
464.184000

>  <IUPAC Name>
1-(2-bromophenyl)-1-(2,4-dichloroanilino)-4-pyridin-4-ylbutan-2-one

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C(=C1)C(C(=O)CCC2=CC=NC=C2)NC3=C(C=C(C=C3)Cl)Cl)Br

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C(C(=O)CCC2=CC=NC=C2)NC3=C(C=C(C=C3)Cl)Cl)Br

>  <InChI Std. ID>
InChI=1S/C21H17BrCl2N2O/c22-17-4-2-1-3-16(17)21(26-19-7-6-15(23)13-18(19)24)20(27)8-5-14-9-11-25-12-10-14/h1-4,6-7,9-13,21,26H,5,8H2

>  <InChI Key>
AUGIDTNFOJJKQB-UHFFFAOYSA-N

