
 CHEMBL108673

 52 55  0  0  0  0  0  0  0  0999 V2000
    2.3302    1.0273    2.3754 C   0  0  0  0  0
    2.4509    0.2754    1.0609 C   0  0  0  0  0
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    7.1816   -1.0749    1.1485 N   0  0  0  0  0
    6.0924   -1.8970    0.9999 C   0  0  0  0  0
    5.0715   -1.1258    0.6724 N   0  0  0  0  0
    6.0563   -3.3636    1.1471 C   0  0  0  0  0
    5.2505   -4.1760    0.3132 C   0  0  0  0  0
    5.2569   -5.5751    0.4845 C   0  0  0  0  0
    6.0376   -6.1669    1.4736 C   0  0  0  0  0
    6.8045   -5.3801    2.3207 C   0  0  0  0  0
    6.8007   -3.9903    2.1653 C   0  0  0  0  0
    6.0368   -8.0456    1.6785 Br  0  0  0  0  0
    4.3604   -3.5982   -0.7568 C   0  0  0  0  0
    8.5663   -1.4134    1.3501 C   0  0  0  0  0
    5.3300    2.5412    0.3115 C   0  0  0  0  0
    4.8020    3.3054   -0.8914 C   0  0  0  0  0
    5.7614    4.0110   -1.8244 C   0  0  0  0  0
    5.0191    2.7943   -2.2967 C   0  0  0  0  0
    5.1075    3.3268    1.5867 C   0  0  0  0  0
    6.2249    3.4667    2.5945 C   0  0  0  0  0
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    1.6094    0.5255    3.0284 H   0  0  0  0  0
    1.9794    2.0507    2.2118 H   0  0  0  0  0
    3.2885    1.0627    2.9025 H   0  0  0  0  0
    1.4493    0.1793    0.6262 H   0  0  0  0  0
    2.7848   -0.7465    1.2637 H   0  0  0  0  0
    2.8467    1.9159   -0.2180 H   0  0  0  0  0
    3.3470    0.3851   -0.9014 H   0  0  0  0  0
    4.6413   -6.2018   -0.1582 H   0  0  0  0  0
    7.3970   -5.8312    3.1128 H   0  0  0  0  0
    7.3712   -3.4053    2.8815 H   0  0  0  0  0
    3.8411   -4.3868   -1.3136 H   0  0  0  0  0
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    5.4645    4.9769   -2.2176 H   0  0  0  0  0
    4.2174    2.9330   -3.0123 H   0  0  0  0  0
    5.5759    1.8728   -2.4241 H   0  0  0  0  0
    4.0962    3.2273    1.9606 H   0  0  0  0  0
    7.1921    3.0393    2.3540 H   0  0  0  0  0
    5.9656    3.4051    3.6443 H   0  0  0  0  0
    5.2029    5.4266    2.3361 H   0  0  0  0  0
    6.4319    5.0547    1.0461 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
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  4 19  1  0  0  0
  4  5  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL108673

>  <PubChem CID>
44337527

>  <Formula>
C20H27BrN4

>  <Molecular Weight>
403.368000

>  <IUPAC Name>
5-(4-bromo-2-methylphenyl)-N-(dicyclopropylmethyl)-1-methyl-N-propyl-1,2,4-triazol-3-amine

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN(C1=NN(C(=N1)C2=C(C=C(C=C2)Br)C)C)C(C3CC3)C4CC4

>  <Isomeric SMILES>
CCCN(C1=NN(C(=N1)C2=C(C=C(C=C2)Br)C)C)C(C3CC3)C4CC4

>  <InChI Std. ID>
InChI=1S/C20H27BrN4/c1-4-11-25(18(14-5-6-14)15-7-8-15)20-22-19(24(3)23-20)17-10-9-16(21)12-13(17)2/h9-10,12,14-15,18H,4-8,11H2,1-3H3

>  <InChI Key>
BDJWEDZATUQOAA-UHFFFAOYSA-N

