
 CHEMBL495531

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.7161    1.3744   -0.2544 C   0  0  0  0  0
   -0.8109    1.3982   -0.2385 C   0  0  0  0  0
   -1.3875    0.2540   -0.9557 N   0  0  0  0  0
   -0.8637   -1.0251   -0.4592 C   0  0  0  0  0
    0.6631   -1.1095   -0.4096 C   0  0  0  0  0
    1.3558    0.0780    0.2875 C   0  0  0  0  0
    1.5617   -0.0526    1.8627 C   0  0  0  0  0
    0.2718   -0.2953    2.7064 C   0  0  0  0  0
   -0.0741   -1.7571    2.9625 C   0  0  0  0  0
    1.0914   -2.4816    3.5728 C   0  0  0  0  0
    0.9681   -3.5517    4.1602 O   0  0  0  0  0
    2.3197   -1.9583    3.2948 N   0  0  0  0  0
    2.4976   -1.2862    2.1177 C   0  0  0  0  0
    3.3914   -1.6431    1.3495 O   0  0  0  0  0
    2.3111    1.2290    2.3580 C   0  0  0  0  0
    1.6262    2.3459    2.8778 C   0  0  0  0  0
    2.2897    3.4850    3.3270 C   0  0  0  0  0
    3.6700    3.5373    3.2472 C   0  0  0  0  0
    4.3884    2.4809    2.7079 C   0  0  0  0  0
    3.7148    1.3413    2.2552 C   0  0  0  0  0
    4.3183    4.6261    3.6793 F   0  0  0  0  0
    0.2864    2.3607    2.9196 F   0  0  0  0  0
   -2.8635    0.2209   -0.8411 C   0  0  0  0  0
   -3.5791    1.4688   -1.3083 C   0  0  0  0  0
   -3.5113    1.8780   -2.6471 C   0  0  0  0  0
   -4.1915    3.0216   -3.0716 C   0  0  0  0  0
   -4.9426    3.7595   -2.1582 C   0  0  0  0  0
   -5.0196    3.3670   -0.8243 C   0  0  0  0  0
   -4.3397    2.2243   -0.4011 C   0  0  0  0  0
   -5.8661    5.3060   -2.7317 Br  0  0  0  0  0
    1.0345    1.4834   -1.3024 H   0  0  0  0  0
    1.1047    2.2663    0.2427 H   0  0  0  0  0
   -1.1126    2.3289   -0.7342 H   0  0  0  0  0
   -1.1845    1.4625    0.7866 H   0  0  0  0  0
   -1.2784   -1.2306    0.5295 H   0  0  0  0  0
   -1.2164   -1.8332   -1.1133 H   0  0  0  0  0
    0.9658   -2.0632    0.0353 H   0  0  0  0  0
    1.0250   -1.1440   -1.4473 H   0  0  0  0  0
    2.3776    0.0922   -0.1253 H   0  0  0  0  0
   -0.5955    0.2078    2.2802 H   0  0  0  0  0
    0.4042    0.1440    3.7059 H   0  0  0  0  0
   -0.9185   -1.8109    3.6585 H   0  0  0  0  0
   -0.3494   -2.2913    2.0523 H   0  0  0  0  0
    3.0421   -2.6423    3.4829 H   0  0  0  0  0
    1.7317    4.3251    3.7238 H   0  0  0  0  0
    5.4701    2.5489    2.6340 H   0  0  0  0  0
    4.3196    0.5514    1.8124 H   0  0  0  0  0
   -3.1541    0.0103    0.1977 H   0  0  0  0  0
   -3.2540   -0.6132   -1.4401 H   0  0  0  0  0
   -2.9203    1.3060   -3.3598 H   0  0  0  0  0
   -4.1279    3.3265   -4.1123 H   0  0  0  0  0
   -5.6038    3.9390   -0.1084 H   0  0  0  0  0
   -4.4070    1.9263    0.6430 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
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 20 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
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 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL495531

>  <PubChem CID>
44593651

>  <Formula>
C23H23BrF2N2O2

>  <Molecular Weight>
477.350000

>  <IUPAC Name>
3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-(2,4-difluorophenyl)piperidine-2,6-dione

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1C2(CCC(=O)NC2=O)C3=C(C=C(C=C3)F)F)CC4=CC=C(C=C4)Br

>  <Isomeric SMILES>
C1CN(CCC1C2(CCC(=O)NC2=O)C3=C(C=C(C=C3)F)F)CC4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C23H23BrF2N2O2/c24-17-3-1-15(2-4-17)14-28-11-8-16(9-12-28)23(10-7-21(29)27-22(23)30)19-6-5-18(25)13-20(19)26/h1-6,13,16H,7-12,14H2,(H,27,29,30)

>  <InChI Key>
BJFMBQBPMWUGFF-UHFFFAOYSA-N

