
 CHEMBL122499

 93 96  0  0  0  0  0  0  0  0999 V2000
    9.3994    4.8300    9.0753 C   0  0  0  0  0
    8.8852    5.6562    7.9292 C   0  0  0  0  0
    7.7549    5.2224    7.2198 C   0  0  0  0  0
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    7.2202    7.7595    4.6934 C   0  0  0  0  0
    7.5557    8.7477    4.0619 O   0  0  0  0  0
    6.1732    6.9173    4.4328 N   0  0  0  0  0
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    7.2893    7.1343    0.0627 N   0  0  0  0  0
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   10.6342   21.8258    1.7723 O   0  0  0  0  0
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   10.2879    5.2810    9.5290 H   0  0  0  0  0
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    9.5453    8.5826    6.2394 H   0  0  0  0  0
   10.3980    7.2030    8.1315 H   0  0  0  0  0
    4.9776    8.2437    3.3903 H   0  0  0  0  0
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    4.1411    6.4580    0.2031 H   0  0  0  0  0
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    8.3534    5.6605   -1.0795 H   0  0  0  0  0
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    5.8287    8.4512   -0.7884 H   0  0  0  0  0
    5.6165    6.7157   -1.2123 H   0  0  0  0  0
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    9.0428    7.7990   -1.0217 H   0  0  0  0  0
    9.2747    7.6702    0.7397 H   0  0  0  0  0
    7.8768    9.7421    1.0653 H   0  0  0  0  0
    7.5905    9.8373   -0.6723 H   0  0  0  0  0
   10.0340   10.2237   -1.0264 H   0  0  0  0  0
   10.3003   10.0995    0.7177 H   0  0  0  0  0
    8.6799   11.9970    1.0842 H   0  0  0  0  0
    8.4622   12.1346   -0.6608 H   0  0  0  0  0
   10.8810   12.6581   -0.9176 H   0  0  0  0  0
   11.0957   12.5209    0.8318 H   0  0  0  0  0
    9.4133   14.3847    1.1797 H   0  0  0  0  0
    9.2293   14.5282   -0.5845 H   0  0  0  0  0
   11.5094   15.1109    2.2710 H   0  0  0  0  0
   12.8442   15.8068    1.2831 H   0  0  0  0  0
   12.5081   14.0713    1.1923 H   0  0  0  0  0
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    9.8814   16.6924    1.3427 H   0  0  0  0  0
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   11.8752   17.7969   -0.6879 H   0  0  0  0  0
   12.1441   17.7722    1.0568 H   0  0  0  0  0
   10.1425   19.3208    1.3024 H   0  0  0  0  0
   10.0737   19.4246   -0.4622 H   0  0  0  0  0
   12.4476   24.1519    1.8742 H   0  0  0  0  0
   14.6158   25.1019    1.0525 H   0  0  0  0  0
   16.0579   23.8019   -0.4896 H   0  0  0  0  0
   15.3535   21.5265   -1.2632 H   0  0  0  0  0
  1  2  1  0  0  0
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M  CHG  2  18   1  27   1
M  END

>  <Chemical Name>
CHEMBL122499

>  <PubChem CID>
10348407

>  <Formula>
C35H50N4O4+2

>  <Molecular Weight>
590.809000

>  <IUPAC Name>
[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC2=C(C=C1)C(=O)N(C2=O)CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN3C(=O)C4=CC=CC=C4C3=O

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)C(=O)N(C2=O)CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN3C(=O)C4=CC=CC=C4C3=O

>  <InChI Std. ID>
InChI=1S/C35H50N4O4/c1-26-17-18-29-30(23-26)34(43)37(33(29)42)24-35(2,3)25-39(6,7)21-13-9-8-12-20-38(4,5)22-14-19-36-31(40)27-15-10-11-16-28(27)32(36)41/h10-11,15-18,23H,8-9,12-14,19-22,24-25H2,1-7H3/q+2

>  <InChI Key>
ATQGKVAWXJGKDO-UHFFFAOYSA-N

