
 CHEMBL2398758

 63 65  0  0  0  0  0  0  0  0999 V2000
    4.6808    1.0930   -1.5411 C   0  0  0  0  0
    3.8517    1.0726   -0.2509 C   0  0  0  0  0
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    3.2437    3.5027   -0.1723 N   0  0  0  0  0
    3.4218    4.3113   -1.2758 C   0  0  0  0  0
    3.0707    3.9717   -2.4005 O   0  0  0  0  0
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    2.6790    7.6535   -1.2142 C   0  0  0  0  0
    3.0857    6.5837   -0.2092 C   0  0  0  0  0
    4.0387    0.9900   -2.4220 H   0  0  0  0  0
    5.3945    0.2619   -1.5534 H   0  0  0  0  0
    5.2518    2.0219   -1.6394 H   0  0  0  0  0
    3.3776    0.0831   -0.1951 H   0  0  0  0  0
    5.3698    2.1266    0.9229 H   0  0  0  0  0
    5.5100    0.3658    0.9581 H   0  0  0  0  0
    4.2543    1.1615    1.9020 H   0  0  0  0  0
    2.2257    2.0248   -1.2671 H   0  0  0  0  0
    0.8217    3.6810   -1.0910 H   0  0  0  0  0
    0.2660    4.5421    0.3451 H   0  0  0  0  0
   -1.4432    4.6306   -1.3404 H   0  0  0  0  0
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   -0.4503    1.3453    2.1864 H   0  0  0  0  0
   -1.4289    0.8712   -0.7049 H   0  0  0  0  0
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   -1.8815   -0.0243    0.7423 H   0  0  0  0  0
   -3.1093    2.9517    2.7359 H   0  0  0  0  0
   -2.8239    1.2061    2.8136 H   0  0  0  0  0
   -4.1180    1.8365    1.8070 H   0  0  0  0  0
   -4.6125    1.9869   -0.5545 H   0  0  0  0  0
   -6.7253    2.9704   -1.2337 H   0  0  0  0  0
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    4.6667    8.4537   -1.4757 H   0  0  0  0  0
    3.7411    8.3601   -2.9856 H   0  0  0  0  0
    2.3474    8.5760   -0.7289 H   0  0  0  0  0
    1.8641    7.2873   -1.8499 H   0  0  0  0  0
    3.6136    7.0568    0.6281 H   0  0  0  0  0
    2.2096    6.0725    0.1995 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  1  0  0  0
  2 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 22  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
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 29 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2398758

>  <PubChem CID>
24738063

>  <Formula>
C23H34ClN3O2

>  <Molecular Weight>
419.994000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)C(C(=O)N1CCN(C(C1)(C)C)C2=CC=C(C=C2)Cl)NC(=O)C3CCCC3

>  <Isomeric SMILES>
CC(C)[C@H](C(=O)N1CCN(C(C1)(C)C)C2=CC=C(C=C2)Cl)NC(=O)C3CCCC3

>  <InChI Std. ID>
InChI=1S/C23H34ClN3O2/c1-16(2)20(25-21(28)17-7-5-6-8-17)22(29)26-13-14-27(23(3,4)15-26)19-11-9-18(24)10-12-19/h9-12,16-17,20H,5-8,13-15H2,1-4H3,(H,25,28)/t20-/m1/s1

>  <InChI Key>
AHKAIGXAFJEQRP-HXUWFJFHSA-N

