
 CHEMBL540322

 43 44  0  0  0  0  0  0  0  0999 V2000
    4.5050   -2.4459   -5.3008 C   0  0  0  0  0
    3.5722   -1.2458   -5.4166 C   0  0  0  0  0
    3.3302   -2.2993   -4.3442 C   0  0  0  0  0
    3.8392   -2.0355   -2.9154 C   0  0  0  0  0
    2.7139   -1.8592   -1.9675 N   0  0  0  0  0
    3.1597   -1.8431   -0.5536 C   0  0  0  0  0
    3.8752   -0.5255   -0.1816 C   0  0  0  0  0
    2.9857    0.6997   -0.4777 C   0  0  0  0  0
    2.5185    0.6390   -1.9440 C   0  0  0  0  0
    1.8349   -0.7018   -2.2625 C   0  0  0  0  0
    1.8097    0.8455    0.5129 C   0  0  0  0  0
    2.3162    1.1081    1.7724 O   0  0  0  0  0
    1.5919    1.4682    2.8660 C   0  0  0  0  0
    2.2777    1.8616    4.0272 C   0  0  0  0  0
    1.5685    2.2732    5.1613 C   0  0  0  0  0
    0.1716    2.2902    5.1486 C   0  0  0  0  0
   -0.5208    1.8912    4.0021 C   0  0  0  0  0
    0.1810    1.4822    2.8629 C   0  0  0  0  0
   -0.7118    2.8169    6.5700 Cl  0  0  0  0  0
    4.0350    1.8620    4.0634 Cl  0  0  0  0  0
   -6.7072    6.0308   -1.4007 Cl  0  0  0  0  0
    4.3638   -2.9953   -6.2559 H   0  0  0  0  0
    5.4950   -1.9971   -5.0693 H   0  0  0  0  0
    2.6801   -1.3010   -6.0754 H   0  0  0  0  0
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    2.6767   -3.1781   -4.5308 H   0  0  0  0  0
    4.5378   -1.1736   -2.8877 H   0  0  0  0  0
    4.4220   -2.9335   -2.6143 H   0  0  0  0  0
    3.8347   -2.7033   -0.3519 H   0  0  0  0  0
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    4.1843   -0.5384    0.8857 H   0  0  0  0  0
    4.8040   -0.4442   -0.7831 H   0  0  0  0  0
    3.5937    1.6239   -0.3575 H   0  0  0  0  0
    1.8338    1.4856   -2.1665 H   0  0  0  0  0
    3.4012    0.7562   -2.6059 H   0  0  0  0  0
    0.9049   -0.7948   -1.6623 H   0  0  0  0  0
    1.5128   -0.7112   -3.3248 H   0  0  0  0  0
    1.1523   -0.0481    0.5360 H   0  0  0  0  0
    1.2040    1.7209    0.1906 H   0  0  0  0  0
    2.1044    2.5848    6.0494 H   0  0  0  0  0
   -1.6034    1.9034    3.9908 H   0  0  0  0  0
   -0.3778    1.1853    1.9860 H   0  0  0  0  0
   -7.1584    4.7312   -1.4006 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
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 10 37  1  0  0  0
 11 12  1  0  0  0
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 11 39  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 21 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL540322

>  <PubChem CID>
10066509

>  <Formula>
C16H22Cl3NO

>  <Molecular Weight>
350.708000

>  <IUPAC Name>
1-(cyclopropylmethyl)-4-[(2,4-dichlorophenoxy)methyl]piperidine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CC1CN2CCC(CC2)COC3=C(C=C(C=C3)Cl)Cl.Cl

>  <Isomeric SMILES>
C1CC1CN2CCC(CC2)COC3=C(C=C(C=C3)Cl)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C16H21Cl2NO.ClH/c17-14-3-4-16(15(18)9-14)20-11-13-5-7-19(8-6-13)10-12-1-2-12;/h3-4,9,12-13H,1-2,5-8,10-11H2;1H

>  <InChI Key>
AJEACIPEZPUYIC-UHFFFAOYSA-N

