
 CHEMBL71972

 72 74  0  0  0  0  0  0  0  0999 V2000
    6.2125    0.1783   -0.9177 C   0  0  0  0  0
    6.8242    1.5684   -0.9823 C   0  0  0  0  0
    6.5064    2.2765   -2.2278 N   0  0  0  0  0
    7.3918    2.0564   -3.3751 C   0  0  0  0  0
    6.9314    0.9400   -4.3005 C   0  0  0  0  0
    5.3263    2.9867   -2.4571 C   0  0  0  0  0
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    4.4443    3.3398   -1.2595 C   0  0  0  0  0
    2.9983    3.6038   -1.6971 C   0  0  0  0  0
    2.1820    4.1290   -0.5241 C   0  0  0  0  0
    2.8349    5.3655    0.0962 C   0  0  0  0  0
    4.2166    5.0968    0.5308 N   0  0  0  0  0
    5.0283    4.6003   -0.6039 C   0  0  0  0  0
    4.8698    6.3032    1.0807 C   0  0  0  0  0
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    4.9982    8.0304    2.9856 C   0  0  0  0  0
    5.0364    9.2849    2.0741 C   0  0  0  0  0
    6.0256   10.3047    2.4570 N   0  0  0  0  0
    5.5267   11.4334    3.2313 C   0  0  0  0  0
    7.4137   10.1839    2.3265 C   0  0  0  0  0
    8.2035   10.9730    2.8454 O   0  0  0  0  0
    8.0094    9.0539    1.5751 C   0  0  0  0  0
    9.0125    8.3072    2.2048 C   0  0  0  0  0
    9.6399    7.2624    1.5252 C   0  0  0  0  0
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    8.2957    7.7305   -0.4292 C   0  0  0  0  0
    7.6784    8.7888    0.2430 C   0  0  0  0  0
    4.4176    8.3287    4.3657 C   0  0  0  0  0
    5.1865    8.0778    5.5147 C   0  0  0  0  0
    4.6680    8.3157    6.7938 C   0  0  0  0  0
    3.3699    8.8132    6.9379 C   0  0  0  0  0
    2.5965    9.0667    5.8024 C   0  0  0  0  0
    3.1136    8.8229    4.5284 C   0  0  0  0  0
    2.6604    9.1294    8.4808 Cl  0  0  0  0  0
    5.6805    7.9654    8.1493 Cl  0  0  0  0  0
    6.3742   -0.2593    0.0726 H   0  0  0  0  0
    6.6705   -0.4910   -1.6505 H   0  0  0  0  0
    5.1351    0.2025   -1.1113 H   0  0  0  0  0
    7.9127    1.5091   -0.8782 H   0  0  0  0  0
    6.4706    2.1501   -0.1280 H   0  0  0  0  0
    8.4062    1.8569   -3.0126 H   0  0  0  0  0
    7.4434    2.9886   -3.9495 H   0  0  0  0  0
    6.9500   -0.0306   -3.7993 H   0  0  0  0  0
    7.5937    0.8781   -5.1696 H   0  0  0  0  0
    5.9129    1.1095   -4.6624 H   0  0  0  0  0
    4.4208    2.5108   -0.5453 H   0  0  0  0  0
    2.5484    2.6830   -2.0862 H   0  0  0  0  0
    2.9645    4.3380   -2.5119 H   0  0  0  0  0
    1.1701    4.3790   -0.8629 H   0  0  0  0  0
    2.0794    3.3440    0.2360 H   0  0  0  0  0
    2.8086    6.1935   -0.6242 H   0  0  0  0  0
    2.2171    5.6556    0.9528 H   0  0  0  0  0
    5.1384    5.3891   -1.3626 H   0  0  0  0  0
    6.0413    4.3804   -0.2450 H   0  0  0  0  0
    4.9210    7.0698    0.2999 H   0  0  0  0  0
    5.9022    6.0459    1.3511 H   0  0  0  0  0
    4.0731    6.0617    3.0677 H   0  0  0  0  0
    3.1865    7.2323    2.0933 H   0  0  0  0  0
    6.0259    7.6732    3.1243 H   0  0  0  0  0
    4.0514    9.7649    2.0234 H   0  0  0  0  0
    5.2572    8.9985    1.0479 H   0  0  0  0  0
    5.2447   11.0891    4.2292 H   0  0  0  0  0
    4.6548   11.8578    2.7260 H   0  0  0  0  0
    6.2769   12.2212    3.3350 H   0  0  0  0  0
    9.3186    8.5541    3.2192 H   0  0  0  0  0
   10.4260    6.6928    2.0132 H   0  0  0  0  0
    9.7653    6.1572   -0.3184 H   0  0  0  0  0
    8.0336    7.5150   -1.4638 H   0  0  0  0  0
    6.9636    9.4132   -0.2860 H   0  0  0  0  0
    6.1987    7.6887    5.4158 H   0  0  0  0  0
    1.5836    9.4503    5.9043 H   0  0  0  0  0
    2.4809    9.0188    3.6647 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
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  5 43  1  0  0  0
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  5 45  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
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  9 10  1  0  0  0
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  9 48  1  0  0  0
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 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
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 28 33  1  0  0  0
 29 30  1  0  0  0
 29 70  1  0  0  0
 30 31  2  0  0  0
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 32 33  2  0  0  0
 32 71  1  0  0  0
 33 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL71972

>  <PubChem CID>
44310118

>  <Formula>
C28H37Cl2N3O2

>  <Molecular Weight>
518.523000

>  <IUPAC Name>
1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N,N-diethylpiperidine-3-carboxamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN(CC)C(=O)C1CCCN(C1)CCC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
CCN(CC)C(=O)C1CCCN(C1)CCC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C28H37Cl2N3O2/c1-4-33(5-2)28(35)24-12-9-16-32(20-24)17-15-23(22-13-14-25(29)26(30)18-22)19-31(3)27(34)21-10-7-6-8-11-21/h6-8,10-11,13-14,18,23-24H,4-5,9,12,15-17,19-20H2,1-3H3

>  <InChI Key>
CWPYEAPHWBNCJQ-UHFFFAOYSA-N

