
 CHEMBL9071

 98 99  0  0  0  0  0  0  0  0999 V2000
    0.6344    2.1378   -3.6637 C   0  0  0  0  0
    1.6963    3.2559   -3.4514 C   0  0  0  0  0
    2.6980    3.0948   -4.6045 C   0  0  0  0  0
    0.9367    4.5979   -3.4693 C   0  0  0  0  0
    0.3881    5.0513   -4.7361 N   0  0  0  0  0
    1.0985    5.8687   -5.5779 C   0  0  0  0  0
    2.2772    6.1759   -5.5317 O   0  0  0  0  0
    0.1394    6.4646   -6.4997 C   0  0  0  0  0
    0.3255    7.4218   -7.4784 C   0  0  0  0  0
   -0.8188    7.9257   -8.1047 C   0  0  0  0  0
   -2.1018    7.4665   -7.7435 C   0  0  0  0  0
   -2.2644    6.4989   -6.7464 C   0  0  0  0  0
   -1.1187    6.0191   -6.1408 C   0  0  0  0  0
   -0.9604    5.1496   -4.9764 C   0  0  0  0  0
   -1.8962    4.7414   -4.3190 O   0  0  0  0  0
    2.3358    2.9775   -2.0433 C   0  0  0  0  0
    3.4146    3.9775   -1.3813 N   0  0  0  0  0
    2.8247    5.3297   -1.0498 C   0  0  0  0  0
    3.6584    3.2565   -0.0094 C   0  0  0  0  0
    4.7244    4.0770   -2.1686 C   0  0  0  0  0
    5.8218    4.9601   -1.5075 C   0  0  0  0  0
    7.1118    5.0674   -2.3665 C   0  0  0  0  0
    8.1714    6.0200   -1.7554 C   0  0  0  0  0
    9.4909    6.1489   -2.5676 C   0  0  0  0  0
   10.3701    4.8950   -2.4609 C   0  0  0  0  0
   11.5838    4.8138   -3.4720 N   0  0  0  0  0
   12.0434    3.3494   -3.3895 C   0  0  0  0  0
   11.0748    5.0840   -4.8794 C   0  0  0  0  0
   12.7230    5.7945   -3.0232 C   0  0  0  0  0
   14.0870    5.8693   -3.8167 C   0  0  0  0  0
   14.8754    4.5495   -3.8727 C   0  0  0  0  0
   13.9079    6.3780   -5.2645 C   0  0  0  0  0
   15.0169    6.9440   -3.1378 C   0  0  0  0  0
   15.3711    6.7166   -1.7469 N   0  0  0  0  0
   14.7245    7.3255   -0.7061 C   0  0  0  0  0
   13.6833    7.9544   -0.7476 O   0  0  0  0  0
   15.4868    7.0222    0.5018 C   0  0  0  0  0
   15.2863    7.4215    1.8083 C   0  0  0  0  0
   16.1842    6.9392    2.7655 C   0  0  0  0  0
   17.2419    6.0809    2.3979 C   0  0  0  0  0
   17.4323    5.7033    1.0633 C   0  0  0  0  0
   16.5378    6.1976    0.1348 C   0  0  0  0  0
   16.4706    6.0237   -1.3150 C   0  0  0  0  0
   17.2651    5.3787   -1.9697 O   0  0  0  0  0
    1.0000    0.0000    0.0000 Br  0  0  0  0  0
    1.0000    0.0000    0.0000 Br  0  0  0  0  0
    0.1550    2.2154   -4.6459 H   0  0  0  0  0
   -0.1576    2.1924   -2.9079 H   0  0  0  0  0
    1.0894    1.1427   -3.6010 H   0  0  0  0  0
    3.2390    2.1444   -4.5226 H   0  0  0  0  0
    3.4282    3.8997   -4.6541 H   0  0  0  0  0
    2.1877    3.0831   -5.5751 H   0  0  0  0  0
    1.6178    5.3943   -3.1895 H   0  0  0  0  0
    0.1343    4.5857   -2.7216 H   0  0  0  0  0
    1.3152    7.7938   -7.7189 H   0  0  0  0  0
   -0.7221    8.7008   -8.8633 H   0  0  0  0  0
   -2.9798    7.8898   -8.2285 H   0  0  0  0  0
   -3.2476    6.1672   -6.4273 H   0  0  0  0  0
    2.8481    2.0097   -2.0741 H   0  0  0  0  0
    1.5220    2.9534   -1.3129 H   0  0  0  0  0
    2.9631    5.9948   -1.9058 H   0  0  0  0  0
    3.3692    5.7631   -0.2051 H   0  0  0  0  0
    1.7702    5.2160   -0.7872 H   0  0  0  0  0
    4.1085    2.2815   -0.2061 H   0  0  0  0  0
    2.7026    3.1823    0.5159 H   0  0  0  0  0
    4.3384    3.8776    0.5802 H   0  0  0  0  0
    4.4777    4.5386   -3.1236 H   0  0  0  0  0
    5.0875    3.0576   -2.3343 H   0  0  0  0  0
    6.0971    4.5575   -0.5279 H   0  0  0  0  0
    5.4363    5.9737   -1.3482 H   0  0  0  0  0
    6.8504    5.4292   -3.3684 H   0  0  0  0  0
    7.5356    4.0651   -2.4844 H   0  0  0  0  0
    8.4068    5.7053   -0.7319 H   0  0  0  0  0
    7.7275    7.0214   -1.6827 H   0  0  0  0  0
   10.0531    7.0066   -2.1781 H   0  0  0  0  0
    9.2311    6.3848   -3.6035 H   0  0  0  0  0
    9.7541    4.0143   -2.6649 H   0  0  0  0  0
   10.7938    4.7929   -1.4551 H   0  0  0  0  0
   12.5532    3.1989   -2.4344 H   0  0  0  0  0
   12.6862    3.1237   -4.2368 H   0  0  0  0  0
   11.1664    2.6986   -3.4612 H   0  0  0  0  0
   11.0061    6.1646   -5.0282 H   0  0  0  0  0
   10.0936    4.6135   -4.9929 H   0  0  0  0  0
   11.7567    4.6323   -5.6007 H   0  0  0  0  0
   12.9302    5.5143   -1.9842 H   0  0  0  0  0
   12.2617    6.7888   -3.0155 H   0  0  0  0  0
   14.4774    3.8590   -4.6180 H   0  0  0  0  0
   14.8977    4.0486   -2.9000 H   0  0  0  0  0
   15.9135    4.7239   -4.1817 H   0  0  0  0  0
   13.2549    7.2562   -5.3000 H   0  0  0  0  0
   13.5087    5.6133   -5.9320 H   0  0  0  0  0
   14.8711    6.6724   -5.7009 H   0  0  0  0  0
   14.5357    7.9282   -3.2053 H   0  0  0  0  0
   15.9603    7.0187   -3.6960 H   0  0  0  0  0
   14.4723    8.0856    2.0805 H   0  0  0  0  0
   16.0686    7.2285    3.8097 H   0  0  0  0  0
   17.9224    5.7138    3.1658 H   0  0  0  0  0
   18.2498    5.0517    0.7719 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2 16  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
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  4  5  1  0  0  0
  4 53  1  0  0  0
  4 54  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 55  1  0  0  0
 10 11  2  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 25 26  1  0  0  0
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 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
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 29 30  1  0  0  0
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 30 33  1  0  0  0
 30 32  1  0  0  0
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 33 93  1  0  0  0
 33 94  1  0  0  0
 34 43  1  0  0  0
 34 35  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
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 39 40  2  0  0  0
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 40 97  1  0  0  0
 41 42  2  0  0  0
 41 98  1  0  0  0
 42 43  1  0  0  0
 43 44  2  0  0  0
M  CHG  4  17   1  26   1  45  -1  46  -1
M  END

>  <Chemical Name>
CHEMBL9071

>  <PubChem CID>
10974719

>  <Formula>
C36H52Br2N4O4

>  <Molecular Weight>
764.644000

>  <IUPAC Name>
[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium;dibromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(CN1C(=O)C2=CC=CC=C2C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN3C(=O)C4=CC=CC=C4C3=O.[Br-].[Br-]

>  <Isomeric SMILES>
CC(C)(CN1C(=O)C2=CC=CC=C2C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN3C(=O)C4=CC=CC=C4C3=O.[Br-].[Br-]

>  <InChI Std. ID>
InChI=1S/C36H52N4O4.2BrH/c1-35(2,23-37-31(41)27-17-11-12-18-28(27)32(37)42)25-39(5,6)21-15-9-10-16-22-40(7,8)26-36(3,4)24-38-33(43)29-19-13-14-20-30(29)34(38)44;;/h11-14,17-20H,9-10,15-16,21-26H2,1-8H3;2*1H/q+2;;/p-2

>  <InChI Key>
FJWHITLBPJDATN-UHFFFAOYSA-L

