
 CHEMBL3318845

 54 56  0  0  0  0  0  0  0  0999 V2000
    1.0542   -1.6875   -0.7635 C   0  0  0  0  0
    1.0751   -0.1906   -0.8418 C   0  0  0  0  0
    0.1108    0.4883   -1.1588 O   0  0  0  0  0
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    4.0535    1.8489   -0.0579 C   0  0  0  0  0
    4.9834    1.3045   -1.1429 C   0  0  0  0  0
    4.7500    1.9437   -2.4457 N   0  0  0  0  0
    3.3422    1.7745   -2.8565 C   0  0  0  0  0
    2.3840    2.3685   -1.8210 C   0  0  0  0  0
    5.6322    1.3889   -3.4959 C   0  0  0  0  0
    7.1302    1.6419   -3.2432 C   0  0  0  0  0
    8.0122    1.1277   -4.3807 C   0  0  0  0  0
    7.9419   -0.3830   -4.4949 C   0  0  0  0  0
    7.1236   -0.9163   -5.2416 O   0  0  0  0  0
    8.8002   -1.2479   -3.6333 C   0  0  0  0  0
    8.3286   -2.5354   -3.3251 C   0  0  0  0  0
    9.0882   -3.3958   -2.5304 C   0  0  0  0  0
   10.3217   -2.9720   -2.0538 C   0  0  0  0  0
   10.8077   -1.7042   -2.3559 C   0  0  0  0  0
   10.0467   -0.8361   -3.1462 C   0  0  0  0  0
   11.0567   -3.7974   -1.2980 F   0  0  0  0  0
    1.7578    2.3168    0.7264 C   0  0  0  0  0
    1.3637    3.6654    0.7375 C   0  0  0  0  0
    0.6754    4.2073    1.8294 C   0  0  0  0  0
    0.3679    3.4082    2.9259 C   0  0  0  0  0
    0.7544    2.0738    2.9479 C   0  0  0  0  0
    1.4546    1.5382    1.8638 C   0  0  0  0  0
   -0.4781    4.0769    4.2659 Cl  0  0  0  0  0
    1.5576   -2.0222    0.1481 H   0  0  0  0  0
    1.5392   -2.1113   -1.6453 H   0  0  0  0  0
    0.0170   -2.0318   -0.7160 H   0  0  0  0  0
    4.2681    1.3031    0.8704 H   0  0  0  0  0
    4.3000    2.9035    0.1291 H   0  0  0  0  0
    6.0038    1.5082   -0.8022 H   0  0  0  0  0
    4.8780    0.2148   -1.2172 H   0  0  0  0  0
    3.1742    2.2975   -3.8064 H   0  0  0  0  0
    3.1064    0.7161   -3.0277 H   0  0  0  0  0
    2.5766    3.4468   -1.7689 H   0  0  0  0  0
    1.3590    2.2610   -2.1899 H   0  0  0  0  0
    5.3771    1.8616   -4.4537 H   0  0  0  0  0
    5.4426    0.3147   -3.6070 H   0  0  0  0  0
    7.4522    1.1620   -2.3133 H   0  0  0  0  0
    7.2986    2.7198   -3.1285 H   0  0  0  0  0
    9.0438    1.4582   -4.2392 H   0  0  0  0  0
    7.6967    1.5548   -5.3403 H   0  0  0  0  0
    7.3652   -2.8726   -3.7047 H   0  0  0  0  0
    8.7285   -4.3910   -2.2882 H   0  0  0  0  0
   11.7818   -1.4039   -1.9807 H   0  0  0  0  0
   10.4626    0.1376   -3.3837 H   0  0  0  0  0
    1.5937    4.3282   -0.0920 H   0  0  0  0  0
    0.3869    5.2550    1.8157 H   0  0  0  0  0
    0.5215    1.4453    3.8030 H   0  0  0  0  0
    1.7649    0.4967    1.9188 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
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 13 46  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
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 20 21  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3318845

>  <PubChem CID>
23364995

>  <Formula>
C23H25ClFNO3

>  <Molecular Weight>
417.905000

>  <IUPAC Name>
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] acetate

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)OC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CC(=O)OC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C23H25ClFNO3/c1-17(27)29-23(19-6-8-20(24)9-7-19)12-15-26(16-13-23)14-2-3-22(28)18-4-10-21(25)11-5-18/h4-11H,2-3,12-16H2,1H3

>  <InChI Key>
DQMKFVKNNDMGTA-UHFFFAOYSA-N

