
 CHEMBL353262

 77 78  0  0  0  0  0  0  0  0999 V2000
    4.3724   -0.7269   -0.9366 C   0  0  0  0  0
    5.2141   -0.0723    0.2221 N   0  0  0  0  0
    4.2303    0.0729    1.4116 C   0  0  0  0  0
    6.3406   -1.0500    0.5135 C   0  0  0  0  0
    6.8815   -0.9908    1.9404 C   0  0  0  0  0
    8.1495   -1.8291    2.0698 C   0  0  0  0  0
    8.7535   -1.6572    3.3751 N   0  0  0  0  0
    9.6036   -0.6359    3.7021 C   0  0  0  0  0
    9.9592    0.3033    3.0105 O   0  0  0  0  0
    9.9448   -0.8230    5.1144 C   0  0  0  0  0
   10.8297   -0.1411    5.9259 C   0  0  0  0  0
   10.9114   -0.5471    7.2628 C   0  0  0  0  0
   10.1082   -1.5990    7.7530 C   0  0  0  0  0
    9.2220   -2.2762    6.9111 C   0  0  0  0  0
    9.1753   -1.8710    5.5926 C   0  0  0  0  0
    8.3869   -2.3849    4.4758 C   0  0  0  0  0
    7.5566   -3.2669    4.5600 O   0  0  0  0  0
    5.5783    1.3155   -0.3080 C   0  0  0  0  0
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    6.8433    3.4788    0.1507 C   0  0  0  0  0
    8.1659    4.0139    0.8090 N   0  0  0  0  0
    8.1232    3.8138    2.3301 C   0  0  0  0  0
    9.3685    3.2687    0.2178 C   0  0  0  0  0
    8.2768    5.5404    0.4842 C   0  0  0  0  0
    9.5966    6.1474    0.9640 C   0  0  0  0  0
    9.6906    7.6523    0.7062 C   0  0  0  0  0
   10.9362    8.1717    1.2427 N   0  0  0  0  0
   11.1108    8.5091    2.5568 C   0  0  0  0  0
   10.2904    8.4754    3.4541 O   0  0  0  0  0
   12.5303    8.8142    2.7295 C   0  0  0  0  0
   13.2277    9.2336    3.8452 C   0  0  0  0  0
   14.6112    9.3905    3.7102 C   0  0  0  0  0
   15.2552    9.1169    2.4851 C   0  0  0  0  0
   14.5279    8.6813    1.3722 C   0  0  0  0  0
   13.1616    8.5456    1.5269 C   0  0  0  0  0
   12.1407    8.0736    0.5914 C   0  0  0  0  0
   12.3649    7.5997   -0.5059 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
    5.0887   -1.0416   -1.7045 H   0  0  0  0  0
    3.8561   -1.6062   -0.5457 H   0  0  0  0  0
    3.7292    0.0309   -1.3794 H   0  0  0  0  0
    3.5657    0.9081    1.2085 H   0  0  0  0  0
    4.8012    0.3633    2.2969 H   0  0  0  0  0
    3.7505   -0.8897    1.5972 H   0  0  0  0  0
    7.1266   -0.8453   -0.2229 H   0  0  0  0  0
    5.9612   -2.0628    0.3313 H   0  0  0  0  0
    6.1358   -1.3815    2.6436 H   0  0  0  0  0
    7.0961    0.0328    2.2564 H   0  0  0  0  0
    8.8827   -1.5231    1.3152 H   0  0  0  0  0
    7.9165   -2.8893    1.9220 H   0  0  0  0  0
   11.4427    0.6672    5.5436 H   0  0  0  0  0
   11.6025   -0.0470    7.9400 H   0  0  0  0  0
   10.1829   -1.8890    8.8004 H   0  0  0  0  0
    8.5981   -3.0876    7.2741 H   0  0  0  0  0
    4.6501    1.8734   -0.4849 H   0  0  0  0  0
    6.0826    1.1669   -1.2704 H   0  0  0  0  0
    7.3979    1.4830    0.7674 H   0  0  0  0  0
    6.0134    2.1625    1.6265 H   0  0  0  0  0
    6.0477    4.1869    0.4133 H   0  0  0  0  0
    7.0050    3.5095   -0.9324 H   0  0  0  0  0
    7.2613    4.3607    2.7217 H   0  0  0  0  0
    9.0529    4.1801    2.7678 H   0  0  0  0  0
    8.0444    2.7471    2.5506 H   0  0  0  0  0
    9.4447    3.5334   -0.8413 H   0  0  0  0  0
    9.2259    2.1931    0.3273 H   0  0  0  0  0
   10.2696    3.5564    0.7624 H   0  0  0  0  0
    7.4193    6.0266    0.9634 H   0  0  0  0  0
    8.1784    5.6373   -0.6033 H   0  0  0  0  0
   10.4415    5.6671    0.4595 H   0  0  0  0  0
    9.7324    5.9790    2.0360 H   0  0  0  0  0
    8.8586    8.1739    1.1922 H   0  0  0  0  0
    9.6579    7.8553   -0.3698 H   0  0  0  0  0
   12.7247    9.4281    4.7868 H   0  0  0  0  0
   15.2026    9.7228    4.5629 H   0  0  0  0  0
   16.3348    9.2411    2.4094 H   0  0  0  0  0
   15.0155    8.4553    0.4298 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2 18  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  5 49  1  0  0  0
  6  7  1  0  0  0
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  6 51  1  0  0  0
  7 16  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
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 16 17  2  0  0  0
 18 19  1  0  0  0
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 20 21  1  0  0  0
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 20 61  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
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 24 25  1  0  0  0
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 26 27  1  0  0  0
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 27 36  1  0  0  0
 27 28  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 35  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 74  1  0  0  0
 32 33  2  0  0  0
 32 75  1  0  0  0
 33 34  1  0  0  0
 33 76  1  0  0  0
 34 35  2  0  0  0
 34 77  1  0  0  0
 35 36  1  0  0  0
 36 37  2  0  0  0
M  CHG  4   2   1  21   1  38  -1  39  -1
M  END

>  <Chemical Name>
CHEMBL353262

>  <PubChem CID>
10699592

>  <Formula>
C29H38Br2N4O4

>  <Molecular Weight>
666.455000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C[N+](C)(CCCN1C(=O)C2=CC=CC=C2C1=O)CCC[N+](C)(C)CCCN3C(=O)C4=CC=CC=C4C3=O.[Br-].[Br-]

>  <Isomeric SMILES>
C[N+](C)(CCCN1C(=O)C2=CC=CC=C2C1=O)CCC[N+](C)(C)CCCN3C(=O)C4=CC=CC=C4C3=O.[Br-].[Br-]

>  <InChI Std. ID>
InChI=1S/C29H38N4O4.2BrH/c1-32(2,18-9-16-30-26(34)22-12-5-6-13-23(22)27(30)35)20-11-21-33(3,4)19-10-17-31-28(36)24-14-7-8-15-25(24)29(31)37;;/h5-8,12-15H,9-11,16-21H2,1-4H3;2*1H/q+2;;/p-2

>  <InChI Key>
IGUUPNKRJQNYPC-UHFFFAOYSA-L

