
 CHEMBL127067

 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.1086    1.0168   -0.3491 C   0  0  0  0  0
    0.3348    1.2523   -0.8289 C   0  0  0  0  0
    1.3055    0.2735   -0.3122 N   0  0  0  0  0
    0.9008   -1.0718   -0.7635 C   0  0  0  0  0
   -0.5660   -1.3811   -0.6018 C   0  0  0  0  0
   -1.5147   -0.4416   -0.4045 C   0  0  0  0  0
   -2.9478   -0.7829   -0.2181 C   0  0  0  0  0
   -3.5199   -1.9121   -0.8314 C   0  0  0  0  0
   -4.8728   -2.2274   -0.6563 C   0  0  0  0  0
   -5.6786   -1.4083    0.1263 C   0  0  0  0  0
   -5.1436   -0.2771    0.7328 C   0  0  0  0  0
   -3.7887    0.0311    0.5595 C   0  0  0  0  0
   -7.3410   -1.7916    0.3417 Cl  0  0  0  0  0
    1.4724    0.2871    1.1571 C   0  0  0  0  0
    1.9698    1.6236    1.7157 C   0  0  0  0  0
    2.1472    1.5374    3.2219 C   0  0  0  0  0
    2.3474    0.4769    3.8086 O   0  0  0  0  0
    2.0540    2.7951    4.0174 C   0  0  0  0  0
    2.2871    4.0525    3.4480 C   0  0  0  0  0
    2.1511    5.2074    4.2245 C   0  0  0  0  0
    1.7862    5.1037    5.5668 C   0  0  0  0  0
    1.5684    3.8556    6.1460 C   0  0  0  0  0
    1.7072    2.7010    5.3728 C   0  0  0  0  0
    1.5857    6.6691    6.6070 Br  0  0  0  0  0
   -1.7789    1.6179   -0.9758 H   0  0  0  0  0
   -1.2019    1.3830    0.6806 H   0  0  0  0  0
    0.3551    1.2096   -1.9274 H   0  0  0  0  0
    0.6440    2.2763   -0.5910 H   0  0  0  0  0
    1.4924   -1.8387   -0.2477 H   0  0  0  0  0
    1.1522   -1.1755   -1.8267 H   0  0  0  0  0
   -0.8130   -2.4372   -0.6380 H   0  0  0  0  0
   -2.9238   -2.5614   -1.4685 H   0  0  0  0  0
   -5.2858   -3.1095   -1.1375 H   0  0  0  0  0
   -5.7683    0.3681    1.3434 H   0  0  0  0  0
   -3.4038    0.9153    1.0599 H   0  0  0  0  0
    2.2154   -0.4782    1.4185 H   0  0  0  0  0
    0.5473    0.0004    1.6730 H   0  0  0  0  0
    1.2357    2.4061    1.5021 H   0  0  0  0  0
    2.9313    1.8951    1.2674 H   0  0  0  0  0
    2.5850    4.1573    2.4081 H   0  0  0  0  0
    2.3315    6.1809    3.7750 H   0  0  0  0  0
    1.2883    3.7683    7.1936 H   0  0  0  0  0
    1.5339    1.7273    5.8284 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 35  1  0  0  0
 14 15  1  0  0  0
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 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL127067

>  <PubChem CID>
14970528

>  <Formula>
C20H19BrClNO

>  <Molecular Weight>
404.732000

>  <IUPAC Name>
1-(4-bromophenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CC=C1C2=CC=C(C=C2)Cl)CCC(=O)C3=CC=C(C=C3)Br

>  <Isomeric SMILES>
C1CN(CC=C1C2=CC=C(C=C2)Cl)CCC(=O)C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C20H19BrClNO/c21-18-5-1-17(2-6-18)20(24)11-14-23-12-9-16(10-13-23)15-3-7-19(22)8-4-15/h1-9H,10-14H2

>  <InChI Key>
BGRWHVFEYKSPFE-UHFFFAOYSA-N

