
 CHEMBL573792

 60 63  0  0  0  0  0  0  0  0999 V2000
    0.3925    1.1861   -0.1296 C   0  0  0  0  0
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    3.0031    2.5170    4.3865 C   0  0  0  0  0
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    5.3246    1.3622    5.5198 O   0  0  0  0  0
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    7.9241    1.7936    4.2250 C   0  0  0  0  0
    8.8060    2.2770    3.2928 N   0  0  0  0  0
    8.1344    3.0291    2.3842 N   0  0  0  0  0
    6.8486    3.0391    2.7124 N   0  0  0  0  0
   10.2097    2.0772    3.2166 C   0  0  0  0  0
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   10.9432    2.6806    2.1814 C   0  0  0  0  0
   14.4335    1.5083    2.9663 N   0  0  0  0  0
   15.0389    2.0647    2.0397 O   0  0  0  0  0
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   -3.5828    1.3393   -1.8956 Cl  0  0  0  0  0
    0.3981    1.1708   -1.2285 H   0  0  0  0  0
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    1.1704   -2.0532    0.2189 H   0  0  0  0  0
    0.6303   -1.2090   -1.2129 H   0  0  0  0  0
    2.0214   -0.8329    2.0729 H   0  0  0  0  0
    0.4851   -0.0272    2.3443 H   0  0  0  0  0
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   -2.8533   -1.4741    2.0766 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
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  2 39  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
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  4 41  1  0  0  0
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  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
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  8 47  1  0  0  0
  9 10  1  0  0  0
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  9 49  1  0  0  0
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M  CHG  2  25   1  27  -1
M  END

>  <Chemical Name>
CHEMBL573792

>  <PubChem CID>
45482152

>  <Formula>
C23H25Cl2N7O3

>  <Molecular Weight>
518.399000

>  <IUPAC Name>
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CCCCNC(=O)C2=CN(N=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=C(C(=CC=C4)Cl)Cl

>  <Isomeric SMILES>
C1CN(CCN1CCCCNC(=O)C2=CN(N=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=C(C(=CC=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C23H25Cl2N7O3/c24-19-4-3-5-21(22(19)25)30-14-12-29(13-15-30)11-2-1-10-26-23(33)20-16-31(28-27-20)17-6-8-18(9-7-17)32(34)35/h3-9,16H,1-2,10-15H2,(H,26,33)

>  <InChI Key>
FFDHLEGSHFJYQA-UHFFFAOYSA-N

