
 MLS000768518

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    2.3688    1.4436    1.8072 C   0  0  0  0  0
    1.6347    2.5413    2.2845 C   0  0  0  0  0
    2.2824    3.6424    2.8464 C   0  0  0  0  0
    3.6711    3.6528    2.9526 C   0  0  0  0  0
    4.4125    2.5687    2.4862 C   0  0  0  0  0
    3.7667    1.4739    1.9073 C   0  0  0  0  0
   -2.6435    0.0301   -0.9067 C   0  0  0  0  0
   -3.2257   -1.0571   -0.9191 O   0  0  0  0  0
   -3.4150    1.3575   -0.9425 C   0  0  0  0  0
   -4.8424    1.1429   -0.8209 N   0  0  0  0  0
   -5.4552    0.9506    0.3844 C   0  0  0  0  0
   -4.9201    0.9755    1.4835 O   0  0  0  0  0
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   -7.7689    1.9076    0.8438 C   0  0  0  0  0
   -7.4869    3.1084   -0.0709 C   0  0  0  0  0
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   -9.2838    1.7539    0.5866 C   0  0  0  0  0
   -9.9882    0.0454    1.1592 Br  0  0  0  0  0
  -10.6699    3.3870   -1.3434 Br  0  0  0  0  0
    1.1021    1.3035   -1.9676 H   0  0  0  0  0
    1.4079    2.3102   -0.5859 H   0  0  0  0  0
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   -0.7591    1.6538    0.4410 H   0  0  0  0  0
   -0.7143   -1.3142    0.5277 H   0  0  0  0  0
   -0.9240   -1.9390   -1.1055 H   0  0  0  0  0
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    1.1938   -1.0786   -1.8508 H   0  0  0  0  0
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    0.5499    2.5463    2.2254 H   0  0  0  0  0
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    4.1750    4.5054    3.4004 H   0  0  0  0  0
    5.4951    2.5760    2.5734 H   0  0  0  0  0
    4.3577    0.6375    1.5401 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000768518

>  <PubChem CID>
5129939

>  <Formula>
C22H25Br2N3O3

>  <Molecular Weight>
539.268000

>  <IUPAC Name>


>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CC2=CC=CC=C2)C(=O)CN3C(=O)C4C5CC(C4C3=O)C(C5Br)Br

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=CC=C2)C(=O)CN3C(=O)C4C5CC(C4C3=O)C(C5Br)Br

>  <InChI Std. ID>
InChI=1S/C22H25Br2N3O3/c23-19-14-10-15(20(19)24)18-17(14)21(29)27(22(18)30)12-16(28)26-8-6-25(7-9-26)11-13-4-2-1-3-5-13/h1-5,14-15,17-20H,6-12H2

>  <InChI Key>
DSDQIJMWSKQXQQ-UHFFFAOYSA-N

