
 CHEMBL2337677

 83 88  0  0  0  0  0  0  0  0999 V2000
    5.1748   -1.1803   -2.3683 C   0  0  0  0  0
    4.9447   -0.5280   -1.0141 C   0  0  0  0  0
    5.3903    0.9340   -1.0136 C   0  0  0  0  0
    5.0310    1.6284    0.3055 C   0  0  0  0  0
    5.3222    3.0877    0.2545 C   0  0  0  0  0
    6.5412    3.6917    0.0886 C   0  0  0  0  0
    6.3637    5.0592    0.1124 N   0  0  0  0  0
    5.0444    5.3375    0.2585 C   0  0  0  0  0
    4.4001    4.1464    0.3463 N   0  0  0  0  0
    2.9337    3.9910    0.5402 C   0  0  0  0  0
    2.2530    4.0840   -0.8041 C   0  0  0  0  0
    2.3693    3.0333   -1.7171 C   0  0  0  0  0
    1.8509    3.1340   -3.0071 C   0  0  0  0  0
    1.1390    4.2693   -3.4217 C   0  0  0  0  0
    0.9266    5.2754   -2.4660 C   0  0  0  0  0
    1.4912    5.1956   -1.1828 C   0  0  0  0  0
    0.6225    4.3481   -4.8094 C   0  0  0  0  0
   -0.0812    3.2264   -5.3144 C   0  0  0  0  0
   -0.5581    3.1731   -6.6249 C   0  0  0  0  0
   -0.3641    4.2531   -7.4705 C   0  0  0  0  0
    0.3007    5.3835   -6.9980 C   0  0  0  0  0
    0.8065    5.4509   -5.6795 C   0  0  0  0  0
    1.5102    6.6758   -5.3032 C   0  0  0  0  0
    1.1618    7.8993   -5.7479 N   0  0  0  0  0
    2.0838    8.6512   -5.1363 N   0  0  0  0  0
    2.9630    7.9986   -4.3672 N   0  0  0  0  0
    2.6173    6.7226   -4.4831 N   0  0  0  0  0
    4.4214    6.7263    0.2849 C   0  0  0  0  0
    5.0626    7.5987    1.2091 O   0  0  0  0  0
    7.4463    6.0442   -0.0164 C   0  0  0  0  0
    8.3519    5.9867    1.1921 C   0  0  0  0  0
    9.3689    5.0266    1.2851 C   0  0  0  0  0
   10.1385    4.9082    2.4471 C   0  0  0  0  0
    9.9483    5.7675    3.5419 C   0  0  0  0  0
    8.9803    6.7745    3.4104 C   0  0  0  0  0
    8.1779    6.8685    2.2652 C   0  0  0  0  0
   10.7571    5.6057    4.7739 C   0  0  0  0  0
   12.1653    5.5658    4.6405 C   0  0  0  0  0
   13.0102    5.4063    5.7408 C   0  0  0  0  0
   12.4713    5.2958    7.0136 C   0  0  0  0  0
   11.0885    5.3420    7.1809 C   0  0  0  0  0
   10.2158    5.4863    6.0793 C   0  0  0  0  0
    8.7817    5.4787    6.3613 C   0  0  0  0  0
    8.2334    6.0008    7.4765 N   0  0  0  0  0
    6.9407    5.7205    7.2601 N   0  0  0  0  0
    6.6599    5.0899    6.1163 N   0  0  0  0  0
    7.8386    4.9089    5.5381 N   0  0  0  0  0
    0.9418    0.7972    1.6947 Br  0  0  0  0  0
    4.8834   -2.2348   -2.3354 H   0  0  0  0  0
    6.2286   -1.1262   -2.6590 H   0  0  0  0  0
    4.5785   -0.6891   -3.1442 H   0  0  0  0  0
    5.4963   -1.0811   -0.2452 H   0  0  0  0  0
    3.8797   -0.5974   -0.7645 H   0  0  0  0  0
    4.9302    1.4586   -1.8591 H   0  0  0  0  0
    6.4740    0.9841   -1.1807 H   0  0  0  0  0
    5.6202    1.1953    1.1229 H   0  0  0  0  0
    3.9846    1.4547    0.5471 H   0  0  0  0  0
    7.5289    3.2868   -0.0425 H   0  0  0  0  0
    2.5818    4.7681    1.2260 H   0  0  0  0  0
    2.7318    3.0476    1.0345 H   0  0  0  0  0
    2.8436    2.1023   -1.4251 H   0  0  0  0  0
    2.0039    2.2967   -3.6856 H   0  0  0  0  0
    0.3228    6.1460   -2.7154 H   0  0  0  0  0
    1.3031    6.0062   -0.4840 H   0  0  0  0  0
   -0.2650    2.3651   -4.6707 H   0  0  0  0  0
   -1.0797    2.2862   -6.9768 H   0  0  0  0  0
   -0.7296    4.2209   -8.4934 H   0  0  0  0  0
    0.4388    6.2239   -7.6778 H   0  0  0  0  0
    2.1155    9.6603   -5.2487 H   0  0  0  0  0
    3.3749    6.6295    0.5631 H   0  0  0  0  0
    4.5187    7.1204   -0.7295 H   0  0  0  0  0
    4.4324    8.3142    1.4092 H   0  0  0  0  0
    7.0488    7.0506   -0.1672 H   0  0  0  0  0
    8.0160    5.8038   -0.9230 H   0  0  0  0  0
    9.5645    4.3392    0.4657 H   0  0  0  0  0
   10.8846    4.1166    2.5001 H   0  0  0  0  0
    8.8132    7.4818    4.2210 H   0  0  0  0  0
    7.4061    7.6342    2.2350 H   0  0  0  0  0
   12.6215    5.6667    3.6564 H   0  0  0  0  0
   14.0877    5.3716    5.5997 H   0  0  0  0  0
   13.1204    5.1710    7.8763 H   0  0  0  0  0
   10.6830    5.2482    8.1881 H   0  0  0  0  0
    6.2127    5.9725    7.9232 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 50  1  0  0  0
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  2  3  1  0  0  0
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  3  4  1  0  0  0
  3 54  1  0  0  0
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  4  5  1  0  0  0
  4 56  1  0  0  0
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  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
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  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
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 17 22  1  0  0  0
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 19 20  2  0  0  0
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M  CHG  2   7   1  48  -1
M  END

>  <Chemical Name>
CHEMBL2337677

>  <PubChem CID>
71652857

>  <Formula>
C36H35BrN10O

>  <Molecular Weight>
703.649000

>  <IUPAC Name>
[4-butyl-1,3-bis[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-2-yl]methanol;bromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC1=C[N+](=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7.[Br-]

>  <Isomeric SMILES>
CCCCC1=C[N+](=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)CC5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7.[Br-]

>  <InChI Std. ID>
InChI=1S/C36H35N10O.BrH/c1-2-3-8-29-23-45(21-25-13-17-27(18-14-25)30-9-4-6-11-32(30)35-37-41-42-38-35)34(24-47)46(29)22-26-15-19-28(20-16-26)31-10-5-7-12-33(31)36-39-43-44-40-36;/h4-7,9-20,23,47H,2-3,8,21-22,24H2,1H3,(H,37,38,41,42)(H,39,40,43,44);1H/q+1;/p-1

>  <InChI Key>
BQSGXNWTTKZZRO-UHFFFAOYSA-M

