
 CHEMBL2153423

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.7979    0.6062   -0.0013 C   0  0  0  0  0
    2.1179    0.5344   -0.3977 O   0  0  0  0  0
    2.9614    1.5919   -0.5477 C   0  0  0  0  0
    2.5300    2.9118   -0.2871 C   0  0  0  0  0
    3.3865    3.9919   -0.4899 C   0  0  0  0  0
    4.6774    3.7813   -0.9635 C   0  0  0  0  0
    5.1250    2.4879   -1.2298 C   0  0  0  0  0
    4.2860    1.3701   -1.0139 C   0  0  0  0  0
    4.7701    0.0368   -1.2763 N   0  0  0  0  0
    4.6498   -0.9726   -0.2255 C   0  0  0  0  0
    4.6203   -2.3719   -0.8507 C   0  0  0  0  0
    5.7948   -2.6098   -1.7231 N   0  0  0  0  0
    5.8275   -1.5826   -2.7890 C   0  0  0  0  0
    5.8721   -0.1526   -2.2133 C   0  0  0  0  0
    7.1008   -2.7126   -1.0250 C   0  0  0  0  0
    7.1502   -3.8546    0.0062 C   0  0  0  0  0
    8.5192   -3.9671    0.6324 C   0  0  0  0  0
    9.0598   -2.8830    1.3661 C   0  0  0  0  0
   10.3239   -3.0367    1.9256 C   0  0  0  0  0
   11.0291   -4.1660    1.7982 C   0  0  0  0  0
   10.5477   -5.2663    1.0949 C   0  0  0  0  0
    9.2741   -5.1644    0.5030 C   0  0  0  0  0
   12.1940   -4.0310    2.4326 O   0  0  0  0  0
   12.2422   -2.7504    2.9955 C   0  0  0  0  0
   11.0241   -2.1595    2.6431 O   0  0  0  0  0
    2.4846   -2.2979    4.6081 Cl  0  0  0  0  0
    0.3730   -0.4183    0.0233 H   0  0  0  0  0
    0.2120    1.2119   -0.7253 H   0  0  0  0  0
    0.7235    1.0429    1.0171 H   0  0  0  0  0
    1.5279    3.1113    0.0669 H   0  0  0  0  0
    3.0447    4.9985   -0.2858 H   0  0  0  0  0
    5.3372    4.6241   -1.1226 H   0  0  0  0  0
    6.1388    2.3631   -1.5843 H   0  0  0  0  0
    3.7570   -0.8463    0.4108 H   0  0  0  0  0
    5.5196   -0.8855    0.4592 H   0  0  0  0  0
    4.5306   -3.1486   -0.0672 H   0  0  0  0  0
    3.6949   -2.4596   -1.4627 H   0  0  0  0  0
    6.6881   -1.7480   -3.4728 H   0  0  0  0  0
    4.9064   -1.6833   -3.4059 H   0  0  0  0  0
    6.8363    0.0362   -1.6980 H   0  0  0  0  0
    5.7928    0.5574   -3.0656 H   0  0  0  0  0
    7.3648   -1.7610   -0.5262 H   0  0  0  0  0
    7.8883   -2.9218   -1.7841 H   0  0  0  0  0
    6.8757   -4.8044   -0.5031 H   0  0  0  0  0
    6.4308   -3.6753    0.8292 H   0  0  0  0  0
    8.5154   -1.9565    1.4943 H   0  0  0  0  0
   11.1342   -6.1712    1.0067 H   0  0  0  0  0
    8.8764   -6.0067   -0.0490 H   0  0  0  0  0
   12.3323   -2.8169    4.1008 H   0  0  0  0  0
   13.0896   -2.1731    2.5696 H   0  0  0  0  0
    1.6672   -1.2321    4.3109 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
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 11 37  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
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 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
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 16 45  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 25  1  0  0  0
 19 20  2  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
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 23 24  1  0  0  0
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 26 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2153423

>  <PubChem CID>
53329787

>  <Formula>
C20H25ClN2O3

>  <Molecular Weight>
376.881000

>  <IUPAC Name>
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCC3=CC4=C(C=C3)OCO4.Cl

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCC3=CC4=C(C=C3)OCO4.Cl

>  <InChI Std. ID>
InChI=1S/C20H24N2O3.ClH/c1-23-18-5-3-2-4-17(18)22-12-10-21(11-13-22)9-8-16-6-7-19-20(14-16)25-15-24-19;/h2-7,14H,8-13,15H2,1H3;1H

>  <InChI Key>
CZXPYCADSFGDOE-UHFFFAOYSA-N

