
 CHEMBL194935

 86 87  0  0  0  0  0  0  0  0999 V2000
    6.5565    2.7068    1.7844 C   0  0  0  0  0
    5.5997    3.2095    0.7087 C   0  0  0  0  0
    4.1604    2.6897    0.8598 C   0  0  0  0  0
    3.5255    3.1835    2.1751 C   0  0  0  0  0
    2.1714    2.6579    2.2796 N   0  0  0  0  0
    1.3321    3.4963    3.1212 C   0  0  0  0  0
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   -0.9695    3.7488    4.0021 C   0  0  0  0  0
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   -5.5111    4.9854    5.2707 N   0  0  0  0  0
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   -9.2147    5.9629    5.7185 C   0  0  0  0  0
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    0.6525    4.2585   -0.2593 O   0  0  0  0  0
   -3.4934   -0.2429    2.4836 Br  0  0  0  0  0
    3.1957   -3.4424    1.8072 Br  0  0  0  0  0
    7.5734    3.0823    1.5505 H   0  0  0  0  0
    6.5749    1.5960    1.7932 H   0  0  0  0  0
    6.2773    3.0836    2.7881 H   0  0  0  0  0
    5.9915    2.8446   -0.2656 H   0  0  0  0  0
    5.5999    4.3208    0.6984 H   0  0  0  0  0
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    3.5254    4.2983    2.1627 H   0  0  0  0  0
    4.0967    2.8578    3.0719 H   0  0  0  0  0
    2.2079    1.6796    2.6519 H   0  0  0  0  0
    1.2741    4.5235    2.6867 H   0  0  0  0  0
    1.7478    3.5619    4.1514 H   0  0  0  0  0
   -0.0314    1.8602    3.5287 H   0  0  0  0  0
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   -0.9466    4.7890    3.6072 H   0  0  0  0  0
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   -2.7436    3.1221    2.9172 H   0  0  0  0  0
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   -4.8730    2.9507    5.4116 H   0  0  0  0  0
   -5.1156    3.5931    3.7288 H   0  0  0  0  0
   -5.1711    5.2415    6.2281 H   0  0  0  0  0
   -7.2172    4.1251    6.1393 H   0  0  0  0  0
   -7.3217    4.3218    4.3479 H   0  0  0  0  0
   -7.2287    6.5760    6.4231 H   0  0  0  0  0
   -7.7321    6.7385    3.3273 H   0  0  0  0  0
   -6.1644    7.0022    4.1303 H   0  0  0  0  0
   -8.4542    8.9571    4.2948 H   0  0  0  0  0
   -6.9078    9.0998    3.5236 H   0  0  0  0  0
   -6.9706    9.0037    5.3161 H   0  0  0  0  0
   -9.3366    5.0061    6.2718 H   0  0  0  0  0
   -9.7693    5.7886    4.7683 H   0  0  0  0  0
  -10.7242    7.8880   10.4869 H   0  0  0  0  0
  -11.9827   10.0094   10.8348 H   0  0  0  0  0
  -12.5769   11.4397    8.8838 H   0  0  0  0  0
  -11.9215   10.7413    6.5616 H   0  0  0  0  0
    3.9214    3.0175   -1.3051 H   0  0  0  0  0
    3.1961    4.2858   -0.2702 H   0  0  0  0  0
    0.3361   -1.2533   -1.2836 H   0  0  0  0  0
   -2.1673   -1.1818   -1.3133 H   0  0  0  0  0
   -3.3606    0.9734   -0.9319 H   0  0  0  0  0
   -2.0604    3.0721   -0.5273 H   0  0  0  0  0
   -2.6507   -1.1538    1.5907 H   0  0  0  0  0
    3.4179   -2.6892    3.1190 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL194935

>  <PubChem CID>
49797099

>  <Formula>
C32H44Br2N4O4

>  <Molecular Weight>
708.536000

>  <IUPAC Name>
2-[2-[[6-[2-[(1,3-dioxoisoindol-2-yl)methyl]butylamino]hexylamino]methyl]butyl]isoindole-1,3-dione;dihydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(CNCCCCCCNCC(CC)CN1C(=O)C2=CC=CC=C2C1=O)CN3C(=O)C4=CC=CC=C4C3=O.Br.Br

>  <Isomeric SMILES>
CCC(CNCCCCCCNCC(CC)CN1C(=O)C2=CC=CC=C2C1=O)CN3C(=O)C4=CC=CC=C4C3=O.Br.Br

>  <InChI Std. ID>
InChI=1S/C32H42N4O4.2BrH/c1-3-23(21-35-29(37)25-13-7-8-14-26(25)30(35)38)19-33-17-11-5-6-12-18-34-20-24(4-2)22-36-31(39)27-15-9-10-16-28(27)32(36)40;;/h7-10,13-16,23-24,33-34H,3-6,11-12,17-22H2,1-2H3;2*1H

>  <InChI Key>
JKIVSNSDBZKFMO-UHFFFAOYSA-N

