
 CHEMBL83391

 56 61  0  0  0  0  0  0  0  0999 V2000
    1.1070   -1.2818   -0.4101 C   0  0  0  0  0
    2.1643   -2.3957   -0.6321 C   0  0  0  0  0
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    2.3384    1.1029    2.3364 C   0  0  0  0  0
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    0.0957    2.0284    2.7746 N   0  0  0  0  0
   -1.1992    2.0039    2.1286 C   0  0  0  0  0
   -1.4497    2.0871    0.7614 C   0  0  0  0  0
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   -3.8488    1.8986    1.2580 C   0  0  0  0  0
   -3.5871    1.8091    2.6334 C   0  0  0  0  0
   -2.2668    1.8686    3.0273 C   0  0  0  0  0
   -1.8937    1.8002    4.3606 C   0  0  0  0  0
   -2.8202    1.6548    5.3834 C   0  0  0  0  0
   -4.1675    1.5853    4.9977 C   0  0  0  0  0
   -4.5539    1.6630    3.6458 C   0  0  0  0  0
   -0.1384    1.9265    4.4417 S   0  0  0  0  0
    0.1640    0.6314    4.9996 O   0  0  0  0  0
   -0.0228    3.1844    5.1320 O   0  0  0  0  0
    4.0112   -2.6599   -2.2153 C   0  0  0  0  0
    3.5231   -3.7926   -2.6754 N   0  0  0  0  0
    4.3460   -4.3429   -3.6425 C   0  0  0  0  0
    4.0929   -5.5195   -4.3770 C   0  0  0  0  0
    5.0095   -5.9473   -5.3439 C   0  0  0  0  0
    6.1744   -5.2239   -5.5798 C   0  0  0  0  0
    6.4513   -4.0595   -4.8580 C   0  0  0  0  0
    5.5179   -3.6370   -3.8969 C   0  0  0  0  0
    5.5625   -2.2609   -2.8791 S   0  0  0  0  0
    0.6643   -1.0356   -1.3845 H   0  0  0  0  0
    0.2802   -1.6757    0.1941 H   0  0  0  0  0
    1.6805   -3.2054   -1.1912 H   0  0  0  0  0
    2.4790   -2.8140    0.3319 H   0  0  0  0  0
    4.3669   -0.8629    0.2057 H   0  0  0  0  0
    4.6757   -0.1926   -1.3952 H   0  0  0  0  0
    3.2152    1.3434   -0.2011 H   0  0  0  0  0
    2.4335    0.6909   -1.6082 H   0  0  0  0  0
    2.6278   -0.9548    1.7968 H   0  0  0  0  0
    0.9587   -0.5193    2.1052 H   0  0  0  0  0
    3.3348    1.3925    1.9828 H   0  0  0  0  0
    2.4652    0.8683    3.4004 H   0  0  0  0  0
    1.3027    2.5774    1.1290 H   0  0  0  0  0
    1.8329    3.1668    2.6801 H   0  0  0  0  0
   -0.6445    2.1732    0.0410 H   0  0  0  0  0
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   -4.9319    1.4693    5.7640 H   0  0  0  0  0
   -5.6097    1.6068    3.3914 H   0  0  0  0  0
    3.1809   -6.0781   -4.1923 H   0  0  0  0  0
    4.8059   -6.8499   -5.9152 H   0  0  0  0  0
    6.8783   -5.5649   -6.3361 H   0  0  0  0  0
    7.3584   -3.4922   -5.0427 H   0  0  0  0  0
  1  6  1  0  0  0
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  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
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  5 39  1  0  0  0
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  7 41  1  0  0  0
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 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL83391

>  <PubChem CID>
15710739

>  <Formula>
C24H24N4O2S2

>  <Molecular Weight>
464.602000

>  <IUPAC Name>


>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CCCN2C3=CC=CC4=C3C(=CC=C4)S2(=O)=O)C5=NC6=CC=CC=C6S5

>  <Isomeric SMILES>
C1CN(CCN1CCCN2C3=CC=CC4=C3C(=CC=C4)S2(=O)=O)C5=NC6=CC=CC=C6S5

>  <InChI Std. ID>
InChI=1S/C24H24N4O2S2/c29-32(30)22-11-4-7-18-6-3-9-20(23(18)22)28(32)13-5-12-26-14-16-27(17-15-26)24-25-19-8-1-2-10-21(19)31-24/h1-4,6-11H,5,12-17H2

>  <InChI Key>
AADXJQSANSVKFN-UHFFFAOYSA-N

