
 CHEMBL2180512

 61 63  0  0  0  0  0  0  0  0999 V2000
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   -1.4813   -0.3697    4.2453 C   0  0  0  0  0
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    0.7575   -2.0275    3.3152 O   0  0  0  0  0
   -0.6919   -3.7932    3.4158 N   0  0  0  0  0
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    0.2874   -6.5942    4.1300 C   0  0  0  0  0
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   -2.0014   -5.7400    1.9640 O   0  0  0  0  0
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    0.8559   -5.1611   -1.8446 C   0  0  0  0  0
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   -0.8370   -6.9453   -1.8836 C   0  0  0  0  0
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   -0.7609   -3.6321   -3.9506 C   0  0  0  0  0
   -4.0953   -1.8036   -5.1887 Cl  0  0  0  0  0
    0.1011    0.4414    3.0379 H   0  0  0  0  0
   -1.4637    1.2126    2.7756 H   0  0  0  0  0
   -1.1882   -0.3919    2.1114 H   0  0  0  0  0
   -2.8365   -1.7829    7.6080 H   0  0  0  0  0
   -3.3384    0.5342    6.9613 H   0  0  0  0  0
   -2.4765    1.4578    4.8510 H   0  0  0  0  0
   -1.9965   -4.3394    5.8644 H   0  0  0  0  0
   -1.4715   -3.6828    7.4205 H   0  0  0  0  0
   -0.2904   -3.8625    6.1404 H   0  0  0  0  0
   -1.6265   -4.1108    3.6553 H   0  0  0  0  0
    0.6822   -3.9286    1.8999 H   0  0  0  0  0
    1.4538   -6.2665    2.3798 H   0  0  0  0  0
    1.8200   -4.4003    4.7723 H   0  0  0  0  0
    2.6910   -4.2634    3.2310 H   0  0  0  0  0
    2.8962   -5.6984    4.2410 H   0  0  0  0  0
   -0.1859   -6.0550    4.9562 H   0  0  0  0  0
    0.9940   -7.3095    4.5652 H   0  0  0  0  0
   -0.4838   -7.1764    3.6169 H   0  0  0  0  0
    1.1969   -4.3829    0.0933 H   0  0  0  0  0
   -0.2980   -3.7802   -0.6266 H   0  0  0  0  0
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    1.6293   -5.9178   -1.6545 H   0  0  0  0  0
    0.2550   -6.2582   -3.5849 H   0  0  0  0  0
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   -3.0574   -5.9174   -2.9015 H   0  0  0  0  0
   -4.5721   -4.2905   -3.8762 H   0  0  0  0  0
   -1.2482   -1.8127   -5.0018 H   0  0  0  0  0
    0.3052   -3.4292   -4.0248 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
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 12 16  1  0  0  0
 12 13  1  0  0  0
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 23 57  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2180512

>  <PubChem CID>
71452035

>  <Formula>
C25H31ClN2O2

>  <Molecular Weight>
426.985000

>  <IUPAC Name>
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylbenzamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C(=O)NC(C(C)C)C(=O)N2CCC(CC2)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C(=O)N[C@H](C(C)C)C(=O)N2CCC(CC2)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C25H31ClN2O2/c1-16(2)23(27-24(29)22-17(3)6-5-7-18(22)4)25(30)28-14-12-20(13-15-28)19-8-10-21(26)11-9-19/h5-11,16,20,23H,12-15H2,1-4H3,(H,27,29)/t23-/m1/s1

>  <InChI Key>
AALMJZSDFHYBPE-HSZRJFAPSA-N

