
 CHEMBL2260924

 44 44  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.4065   -0.6793   -1.1352 N   0  0  0  0  0
    2.5933   -2.1680   -0.9025 C   0  0  0  0  0
    3.5386   -2.8283   -1.9543 C   0  0  0  0  0
    4.2424   -1.8793   -2.8455 N   0  0  0  0  0
    3.2345   -1.0145   -3.4913 C   0  0  0  0  0
    2.0478   -0.5667   -2.5901 C   0  0  0  0  0
    5.2831   -1.1465   -2.0861 C   0  0  0  0  0
    6.1529   -0.1319   -2.8533 C   0  0  0  0  0
    6.8782   -0.7983   -3.8848 O   0  0  0  0  0
    7.6790   -0.0237   -4.6807 C   0  0  0  0  0
    7.9829   -0.5202   -5.9580 C   0  0  0  0  0
    8.8251    0.1888   -6.8203 C   0  0  0  0  0
    9.3762    1.3949   -6.4007 C   0  0  0  0  0
    9.0930    1.8986   -5.1333 C   0  0  0  0  0
    8.2466    1.1897   -4.2750 C   0  0  0  0  0
   10.5255    2.3550   -7.5542 Br  0  0  0  0  0
    7.2539   -2.1606   -6.5825 Br  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
   -0.4707    0.1507    0.6777 O   0  0  0  0  0
    1.7208    1.6881   -0.7699 C   0  0  0  0  0
    2.8495    2.1260   -0.6392 O   0  0  0  0  0
    0.7690    2.3958   -1.4039 O   0  0  0  0  0
    2.3068   -0.3425    1.2245 O   0  0  0  0  0
    1.1653    1.1480    1.0420 H   0  0  0  0  0
    0.6348   -1.3948    0.5766 H   0  0  0  0  0
    0.0014    0.1858   -1.1712 H   0  0  0  0  0
    1.6242   -2.6806   -0.9351 H   0  0  0  0  0
    3.0297   -2.3303    0.0878 H   0  0  0  0  0
    4.2600   -3.4811   -1.4474 H   0  0  0  0  0
    2.9377   -3.4960   -2.5865 H   0  0  0  0  0
    3.7011   -0.1352   -3.9455 H   0  0  0  0  0
    2.8125   -1.5733   -4.3371 H   0  0  0  0  0
    1.7915    0.4565   -2.8743 H   0  0  0  0  0
    1.1668   -1.1871   -2.8015 H   0  0  0  0  0
    5.9723   -1.9010   -1.6842 H   0  0  0  0  0
    4.8655   -0.6185   -1.2233 H   0  0  0  0  0
    6.8522    0.2923   -2.1232 H   0  0  0  0  0
    5.5477    0.6817   -3.2686 H   0  0  0  0  0
    9.0500   -0.2023   -7.8092 H   0  0  0  0  0
    9.5326    2.8354   -4.7984 H   0  0  0  0  0
    8.0702    1.6032   -3.2867 H   0  0  0  0  0
    1.2133    3.2296   -1.6639 H   0  0  0  0  0
    3.0943   -0.2029    0.6303 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  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  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  8  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 19 24  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2260924

>  <PubChem CID>
76326511

>  <Formula>
C15H20Br2N2O5

>  <Molecular Weight>
468.142000

>  <IUPAC Name>
1-[2-(2,4-dibromophenoxy)ethyl]-4-methylpiperazine;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CCN(CC1)CCOC2=C(C=C(C=C2)Br)Br.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CN1CCN(CC1)CCOC2=C(C=C(C=C2)Br)Br.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C13H18Br2N2O.C2H2O4/c1-16-4-6-17(7-5-16)8-9-18-13-3-2-11(14)10-12(13)15;3-1(4)2(5)6/h2-3,10H,4-9H2,1H3;(H,3,4)(H,5,6)

>  <InChI Key>
ALGIYCGGZCTOEB-UHFFFAOYSA-N

