
 CHEMBL102749

 63 65  0  0  0  0  0  0  0  0999 V2000
    0.3815   -4.9192   -1.6618 C   0  0  0  0  0
    0.9302   -3.8895   -2.5936 C   0  0  0  0  0
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    3.9225   -7.4315    0.3321 C   0  0  0  0  0
    6.6540   -5.8164   -1.9180 C   0  0  0  0  0
    6.2328   -6.2178   -3.0023 O   0  0  0  0  0
    7.7897   -5.0521   -1.9191 N   0  0  0  0  0
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   -3.6058   -2.1864   -3.1488 C   0  0  0  0  0
   -2.3070   -2.5244   -3.5348 C   0  0  0  0  0
    0.5052    0.3073   -1.4585 Br  0  0  0  0  0
    0.5620   -4.5835   -0.6404 H   0  0  0  0  0
    0.9022   -5.8538   -1.8738 H   0  0  0  0  0
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    2.4815   -3.4254   -0.3961 H   0  0  0  0  0
    3.6457   -2.4383   -1.2776 H   0  0  0  0  0
    4.3995   -4.4609   -2.5545 H   0  0  0  0  0
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    5.6017   -3.8144   -0.5095 H   0  0  0  0  0
    7.9096   -7.8354   -0.0424 H   0  0  0  0  0
    9.5960   -7.8547    1.7255 H   0  0  0  0  0
    9.6465   -6.0660    3.4456 H   0  0  0  0  0
    7.9540   -4.2572    3.3862 H   0  0  0  0  0
    6.2549   -4.1998    1.6587 H   0  0  0  0  0
    6.3043   -8.4378   -1.8838 H   0  0  0  0  0
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   -5.6401   -2.8530   -2.9402 H   0  0  0  0  0
   -3.8099   -1.1833   -2.7782 H   0  0  0  0  0
   -1.5365   -1.7590   -3.4504 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 23  1  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
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 31 32  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  CHG  2   3   1  33  -1
M  END

>  <Chemical Name>
CHEMBL102749

>  <PubChem CID>
44332943

>  <Formula>
C28H30BrN3O

>  <Molecular Weight>
504.472000

>  <IUPAC Name>
5-(3-benzyl-2-methylimidazol-3-ium-1-yl)-2,2-diphenylpentanamide;bromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=[N+](C=CN1CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CC4=CC=CC=C4.[Br-]

>  <Isomeric SMILES>
CC1=[N+](C=CN1CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CC4=CC=CC=C4.[Br-]

>  <InChI Std. ID>
InChI=1S/C28H29N3O.BrH/c1-23-30(20-21-31(23)22-24-12-5-2-6-13-24)19-11-18-28(27(29)32,25-14-7-3-8-15-25)26-16-9-4-10-17-26;/h2-10,12-17,20-21H,11,18-19,22H2,1H3,(H-,29,32);1H

>  <InChI Key>
AOAIZKFFKLXVHW-UHFFFAOYSA-N

