
 CHEMBL429320

 52 54  0  0  0  0  0  0  0  0999 V2000
    4.9309   -2.1359    0.5747 C   0  0  0  0  0
    3.8403   -1.3095   -0.0988 C   0  0  0  0  0
    4.3557   -0.0984   -0.7500 N   0  0  0  0  0
    4.9148    0.8798    0.2139 C   0  0  0  0  0
    5.4407    2.1640   -0.4768 C   0  0  0  0  0
    4.3836    2.7907   -1.3089 N   0  0  0  0  0
    3.7826    1.8255   -2.2554 C   0  0  0  0  0
    3.2723    0.5729   -1.5094 C   0  0  0  0  0
    4.8063    4.0306   -1.8410 C   0  0  0  0  0
    4.7932    5.2142   -1.0655 C   0  0  0  0  0
    5.2488    6.4405   -1.5806 C   0  0  0  0  0
    5.7222    6.5239   -2.8870 C   0  0  0  0  0
    5.7284    5.3678   -3.6711 C   0  0  0  0  0
    5.2832    4.1454   -3.1555 C   0  0  0  0  0
    6.1963    7.7021   -3.4983 N   0  0  0  0  0
    6.3435    8.9599   -2.9316 C   0  0  0  0  0
    6.0831    9.2564   -1.7735 O   0  0  0  0  0
    6.8682    9.9915   -3.9469 C   0  0  0  0  0
    6.7723   11.4339   -3.4272 C   0  0  0  0  0
    7.8776   11.8075   -2.4403 C   0  0  0  0  0
    9.2620   11.4846   -2.9882 C   0  0  0  0  0
    9.3626   10.0230   -3.4054 C   0  0  0  0  0
    8.2903    9.6617   -4.4302 C   0  0  0  0  0
    4.1653    5.2241    0.5535 Cl  0  0  0  0  0
    4.5312   -3.1116    0.8705 H   0  0  0  0  0
    5.3076   -1.6486    1.4796 H   0  0  0  0  0
    5.7735   -2.3117   -0.1027 H   0  0  0  0  0
    3.0563   -1.0704    0.6295 H   0  0  0  0  0
    3.3840   -1.9501   -0.8639 H   0  0  0  0  0
    5.7580    0.4367    0.7543 H   0  0  0  0  0
    4.1540    1.1558    0.9562 H   0  0  0  0  0
    5.7911    2.8483    0.3040 H   0  0  0  0  0
    6.3059    1.9085   -1.1034 H   0  0  0  0  0
    2.9391    2.2927   -2.7781 H   0  0  0  0  0
    4.5143    1.4956   -3.0031 H   0  0  0  0  0
    2.4516    0.8570   -0.8370 H   0  0  0  0  0
    2.8636   -0.1196   -2.2553 H   0  0  0  0  0
    5.2098    7.3160   -0.9394 H   0  0  0  0  0
    6.0919    5.3900   -4.6952 H   0  0  0  0  0
    5.3440    3.2798   -3.8072 H   0  0  0  0  0
    6.4591    7.6141   -4.4712 H   0  0  0  0  0
    6.1909    9.9179   -4.8104 H   0  0  0  0  0
    5.7953   11.6106   -2.9617 H   0  0  0  0  0
    6.8337   12.1151   -4.2862 H   0  0  0  0  0
    7.8153   12.8778   -2.2121 H   0  0  0  0  0
    7.7294   11.2766   -1.4930 H   0  0  0  0  0
    9.4747   12.1280   -3.8508 H   0  0  0  0  0
   10.0211   11.7064   -2.2297 H   0  0  0  0  0
   10.3542    9.8319   -3.8317 H   0  0  0  0  0
    9.2657    9.3786   -2.5231 H   0  0  0  0  0
    8.4843   10.2237   -5.3528 H   0  0  0  0  0
    8.3927    8.6023   -4.6894 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
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 21 22  1  0  0  0
 21 47  1  0  0  0
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 23 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL429320

>  <PubChem CID>
44455239

>  <Formula>
C19H28ClN3O

>  <Molecular Weight>
349.903000

>  <IUPAC Name>
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]cyclohexanecarboxamide

>  <XlogP>
4.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1CCN(CC1)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)Cl

>  <Isomeric SMILES>
CCN1CCN(CC1)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)Cl

>  <InChI Std. ID>
InChI=1S/C19H28ClN3O/c1-2-22-10-12-23(13-11-22)18-9-8-16(14-17(18)20)21-19(24)15-6-4-3-5-7-15/h8-9,14-15H,2-7,10-13H2,1H3,(H,21,24)

>  <InChI Key>
XFHLEOOAWLOFHN-UHFFFAOYSA-N

