
 CHEMBL542914

 62 63  0  0  0  0  0  0  0  0999 V2000
    4.0496   -0.1029    0.3708 C   0  0  0  0  0
    3.9897    1.1726   -0.4834 C   0  0  0  0  0
    5.1390    1.3553   -1.4111 N   0  0  0  0  0
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    6.5303    2.9512   -0.0353 C   0  0  0  0  0
    7.7428    3.1043    0.6167 O   0  0  0  0  0
    8.9624    3.0874    0.0129 C   0  0  0  0  0
    9.0481    3.0874   -1.2103 O   0  0  0  0  0
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   10.4232    4.3446    1.6428 C   0  0  0  0  0
   11.3962    3.9778    2.7741 C   0  0  0  0  0
   11.2101    2.4639    2.9856 C   0  0  0  0  0
   10.0537    2.0772    2.0684 C   0  0  0  0  0
   11.4218    2.5934   -0.0103 C   0  0  0  0  0
   12.5413    3.4161   -0.2517 C   0  0  0  0  0
   13.5978    2.9669   -1.0496 C   0  0  0  0  0
   13.5674    1.6852   -1.6351 C   0  0  0  0  0
   12.4436    0.8703   -1.4040 C   0  0  0  0  0
   11.3916    1.3173   -0.6061 C   0  0  0  0  0
   14.6560    1.2206   -2.4503 N   0  0  0  0  0
   15.8307    2.0105   -2.7457 C   0  0  0  0  0
   16.4976    1.2137   -3.8653 C   0  0  0  0  0
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   14.7051   -0.0957   -3.0490 C   0  0  0  0  0
   -1.9807    1.8642   -1.9099 Cl  0  0  0  0  0
    4.0751   -1.0125   -0.2607 H   0  0  0  0  0
    4.9242   -0.1000    1.0521 H   0  0  0  0  0
    3.1400   -0.1565    1.0051 H   0  0  0  0  0
    3.8952    2.0461    0.1891 H   0  0  0  0  0
    3.0426    1.1694   -1.0600 H   0  0  0  0  0
    5.5667   -0.6816   -1.9626 H   0  0  0  0  0
    6.0940    0.5665   -3.1353 H   0  0  0  0  0
    3.1794   -0.2973   -2.7038 H   0  0  0  0  0
    4.2476   -0.6525   -4.0898 H   0  0  0  0  0
    3.7472    1.0531   -3.7771 H   0  0  0  0  0
    7.2518    1.5249   -1.4688 H   0  0  0  0  0
    6.6430    0.7615    0.0087 H   0  0  0  0  0
    5.7396    3.0500    0.7343 H   0  0  0  0  0
    6.3920    3.7630   -0.7831 H   0  0  0  0  0
    9.4515    4.5848    2.1362 H   0  0  0  0  0
   10.6954    5.2491    1.0592 H   0  0  0  0  0
   12.4519    4.1407    2.4659 H   0  0  0  0  0
   11.2009    4.5974    3.6735 H   0  0  0  0  0
   12.1166    1.9572    2.5876 H   0  0  0  0  0
   11.0801    2.1518    4.0433 H   0  0  0  0  0
   10.0020    0.9925    1.8384 H   0  0  0  0  0
    9.1141    2.3375    2.6100 H   0  0  0  0  0
   12.6098    4.4080    0.1679 H   0  0  0  0  0
   14.4396    3.6269   -1.2041 H   0  0  0  0  0
   12.3730   -0.1172   -1.8387 H   0  0  0  0  0
   10.5417    0.6644   -0.4506 H   0  0  0  0  0
   16.4567    2.0655   -1.8276 H   0  0  0  0  0
   15.5949    3.0270   -3.1269 H   0  0  0  0  0
   15.9546    1.4232   -4.8152 H   0  0  0  0  0
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   16.3589   -0.9847   -4.2543 H   0  0  0  0  0
   16.7769   -0.4526   -2.5782 H   0  0  0  0  0
   14.0008   -0.1171   -3.9096 H   0  0  0  0  0
   14.4835   -0.9162   -2.3334 H   0  0  0  0  0
   -1.3773    2.8933   -1.2251 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 11 12  1  0  0  0
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 27 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL542914

>  <PubChem CID>
45261250

>  <Formula>
C22H35ClN2O2

>  <Molecular Weight>
394.984000

>  <IUPAC Name>
2-(diethylamino)ethyl 1-(4-pyrrolidin-1-ylphenyl)cyclopentane-1-carboxylate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=C(C=C2)N3CCCC3.Cl

>  <Isomeric SMILES>
CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=C(C=C2)N3CCCC3.Cl

>  <InChI Std. ID>
InChI=1S/C22H34N2O2.ClH/c1-3-23(4-2)17-18-26-21(25)22(13-5-6-14-22)19-9-11-20(12-10-19)24-15-7-8-16-24;/h9-12H,3-8,13-18H2,1-2H3;1H

>  <InChI Key>
BPQIIXPQYBFACP-UHFFFAOYSA-N

