
 CHEMBL542672

 60 61  0  0  0  0  0  0  0  0999 V2000
    7.5663   -0.9067    3.2233 C   0  0  0  0  0
    8.3160   -1.1386    1.9128 C   0  0  0  0  0
    8.6280    0.1769    1.1764 C   0  0  0  0  0
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    7.6293    2.1490    0.4009 C   0  0  0  0  0
    6.2597    2.8067    0.1760 C   0  0  0  0  0
    6.3046    4.1677   -0.4011 N   0  0  0  0  0
    6.8306    4.2191   -1.7755 C   0  0  0  0  0
    6.5481    5.6073   -2.3639 C   0  0  0  0  0
    7.1508    6.6913   -1.5480 N   0  0  0  0  0
    6.6857    6.5758   -0.1406 C   0  0  0  0  0
    6.9524    5.1780    0.4505 C   0  0  0  0  0
    8.6294    6.8355   -1.6818 C   0  0  0  0  0
    9.0903    6.8656   -3.1420 C   0  0  0  0  0
   10.0391    5.9217   -3.5851 C   0  0  0  0  0
   10.4787    5.9238   -4.9120 C   0  0  0  0  0
    9.9771    6.8614   -5.8151 C   0  0  0  0  0
    9.0304    7.7964   -5.3954 C   0  0  0  0  0
    8.5852    7.8011   -4.0699 C   0  0  0  0  0
    9.1278    8.0787   -0.9456 C   0  0  0  0  0
   10.1417    7.9542    0.0238 C   0  0  0  0  0
   10.6085    9.0787    0.7116 C   0  0  0  0  0
   10.0668   10.3390    0.4468 C   0  0  0  0  0
    9.0526   10.4751   -0.5030 C   0  0  0  0  0
    8.5825    9.3555   -1.1942 C   0  0  0  0  0
   10.6526   11.7477    1.3126 Cl  0  0  0  0  0
    0.5329    1.3166   -4.3005 Cl  0  0  0  0  0
    7.3721   -1.8836    3.7152 H   0  0  0  0  0
    6.5917   -0.4087    3.0349 H   0  0  0  0  0
    8.1732   -0.2786    3.9090 H   0  0  0  0  0
    7.6991   -1.7981    1.2628 H   0  0  0  0  0
    9.2677   -1.6661    2.1449 H   0  0  0  0  0
    9.2384    0.8017    1.8694 H   0  0  0  0  0
   11.0844    0.9024    0.4244 H   0  0  0  0  0
    8.1742    2.1236   -0.5657 H   0  0  0  0  0
    8.1940    2.7421    1.1538 H   0  0  0  0  0
    5.7141    2.8383    1.1445 H   0  0  0  0  0
    5.6638    2.1575   -0.5026 H   0  0  0  0  0
    6.3188    3.4625   -2.4096 H   0  0  0  0  0
    7.9223    4.0142   -1.7972 H   0  0  0  0  0
    6.8853    5.6480   -3.4193 H   0  0  0  0  0
    5.4458    5.7554   -2.3907 H   0  0  0  0  0
    7.1413    7.3535    0.5073 H   0  0  0  0  0
    5.5886    6.7572   -0.1168 H   0  0  0  0  0
    8.0446    4.9910    0.5267 H   0  0  0  0  0
    6.5256    5.1437    1.4765 H   0  0  0  0  0
    9.1206    5.9561   -1.2142 H   0  0  0  0  0
   10.4424    5.1850   -2.9017 H   0  0  0  0  0
   11.2098    5.1962   -5.2400 H   0  0  0  0  0
   10.3190    6.8607   -6.8422 H   0  0  0  0  0
    8.6366    8.5178   -6.0998 H   0  0  0  0  0
    7.8403    8.5232   -3.7862 H   0  0  0  0  0
   10.5746    6.9865    0.2439 H   0  0  0  0  0
   11.3915    8.9692    1.4512 H   0  0  0  0  0
    8.6237   11.4489   -0.7034 H   0  0  0  0  0
    7.7842    9.4922   -1.9032 H   0  0  0  0  0
    1.2247    0.1509   -4.5349 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  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 37  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
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 11 43  1  0  0  0
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 13 14  1  0  0  0
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 30 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL542672

>  <PubChem CID>
45261105

>  <Formula>
C23H30Cl2N2O3

>  <Molecular Weight>
453.404000

>  <IUPAC Name>
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butanoic acid;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(C(=O)O)OCCN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl

>  <Isomeric SMILES>
CCC(C(=O)O)OCCN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C23H29ClN2O3.ClH/c1-2-21(23(27)28)29-17-16-25-12-14-26(15-13-25)22(18-6-4-3-5-7-18)19-8-10-20(24)11-9-19;/h3-11,21-22H,2,12-17H2,1H3,(H,27,28);1H

>  <InChI Key>
ZYGPBVRCVHJDSY-UHFFFAOYSA-N

