
 CHEMBL169342

 75 78  0  0  0  0  0  0  0  0999 V2000
    1.9359   -6.3364    0.1816 C   0  0  0  0  0
    1.9421   -5.3516   -0.8299 C   0  0  0  0  0
    0.9721   -4.3433   -0.8600 C   0  0  0  0  0
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   -1.2300   -5.5150    3.1479 O   0  0  0  0  0
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  -17.7356   -2.8551   -2.3985 O   0  0  0  0  0
  -18.4469   -2.7181   -3.6382 C   0  0  0  0  0
  -19.3598   -3.8206   -3.7800 N   0  0  0  0  0
  -19.0406   -5.0215   -4.3462 C   0  0  0  0  0
  -18.0023   -5.3979   -4.8562 O   0  0  0  0  0
  -20.2275   -5.8661   -4.2058 C   0  0  0  0  0
  -20.4543   -7.1657   -4.6130 C   0  0  0  0  0
  -21.7041   -7.7189   -4.3156 C   0  0  0  0  0
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  -21.1864   -2.9478   -2.6201 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
    2.6992   -7.1109    0.1749 H   0  0  0  0  0
    2.7267   -5.3513   -1.5836 H   0  0  0  0  0
    0.9834   -3.5433   -1.5975 H   0  0  0  0  0
    1.0026   -7.0137    2.0241 H   0  0  0  0  0
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   -8.0765   -6.9023    1.5751 H   0  0  0  0  0
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   -9.0887   -8.1973   -0.0429 H   0  0  0  0  0
   -8.8118   -7.9175   -1.7720 H   0  0  0  0  0
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  -14.9914   -4.9876    0.8030 H   0  0  0  0  0
  -12.9852   -6.4743    0.9068 H   0  0  0  0  0
  -16.6234   -3.7087   -0.4990 H   0  0  0  0  0
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  -19.0078   -1.7793   -3.5942 H   0  0  0  0  0
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  -23.1722   -5.0704   -2.6929 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  3  4  2  0  0  0
  3 50  1  0  0  0
  4 10  1  0  0  0
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  5  7  1  0  0  0
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  6 51  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 15 16  1  0  0  0
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 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
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 22 23  1  0  0  0
 22 59  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 63  1  0  0  0
 24 64  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
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 29 30  2  0  0  0
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 31 32  2  0  0  0
 31 69  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 70  1  0  0  0
 34 71  1  0  0  0
 35 44  1  0  0  0
 35 36  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 43  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 72  1  0  0  0
 40 41  2  0  0  0
 40 73  1  0  0  0
 41 42  1  0  0  0
 41 74  1  0  0  0
 42 43  2  0  0  0
 42 75  1  0  0  0
 43 44  1  0  0  0
 44 45  2  0  0  0
M  CHG  4  19   1  25   1  46  -1  47  -1
M  END

>  <Chemical Name>
CHEMBL169342

>  <PubChem CID>
44381305

>  <Formula>
C33H28Br2N6O6

>  <Molecular Weight>
764.431000

>  <IUPAC Name>
2-[[(E)-[1-[3-[4-[(E)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione;dibromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=O)N(C2=O)CON=CC3=CC=[N+](C=C3)CCC[N+]4=CC=C(C=C4)C=NOCN5C(=O)C6=CC=CC=C6C5=O.[Br-].[Br-]

>  <Isomeric SMILES>
C1=CC=C2C(=O)N(C(=O)C2=C1)CO/N=C/C3=CC=[N+](C=C3)CCC[N+]4=CC=C(C=C4)/C=N/OCN5C(=O)C6=CC=CC=C6C5=O.[Br-].[Br-]

>  <InChI Std. ID>
InChI=1S/C33H28N6O6.2BrH/c40-30-26-6-1-2-7-27(26)31(41)38(30)22-44-34-20-24-10-16-36(17-11-24)14-5-15-37-18-12-25(13-19-37)21-35-45-23-39-32(42)28-8-3-4-9-29(28)33(39)43;;/h1-4,6-13,16-21H,5,14-15,22-23H2;2*1H/q+2;;/p-2/b34-20+,35-21+;;

>  <InChI Key>
HAHBKBPXAJTYTR-WBFMKILXSA-L

