
 CHEMBL545362

 70 71  0  0  0  0  0  0  0  0999 V2000
    9.3954    2.2450   -3.6066 C   0  0  0  0  0
    8.7638    2.2042   -2.2183 C   0  0  0  0  0
    7.4040    1.4839   -2.2467 C   0  0  0  0  0
    6.7805    1.4480   -0.9065 N   0  0  0  0  0
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    5.9563    0.2471    1.0412 N   0  0  0  0  0
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    5.9850    4.6303    0.2150 C   0  0  0  0  0
    6.5063    3.8541   -0.7713 N   0  0  0  0  0
    5.9160    6.1115    0.1322 C   0  0  0  0  0
    5.3343    6.8736    1.1623 C   0  0  0  0  0
    5.2763    8.2668    1.0649 C   0  0  0  0  0
    5.7974    8.9196   -0.0583 C   0  0  0  0  0
    6.3811    8.1710   -1.0849 C   0  0  0  0  0
    6.4406    6.7762   -0.9930 C   0  0  0  0  0
    5.7074   10.7102   -0.1852 S   0  0  0  0  0
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    7.2168   11.6446   -0.1760 N   0  0  0  0  0
    7.7236   11.8588   -1.5328 C   0  0  0  0  0
    9.0256   12.6624   -1.4722 C   0  0  0  0  0
    9.5965   12.9268   -2.8723 C   0  0  0  0  0
   10.9237   13.7044   -2.8021 C   0  0  0  0  0
   11.9512   13.0175   -1.9850 N   0  0  0  0  0
   12.3860   11.7437   -2.5854 C   0  0  0  0  0
   13.1153   13.8973   -1.7969 C   0  0  0  0  0
    0.5141   -1.7331    1.4657 Cl  0  0  0  0  0
   10.3726    2.7710   -3.5557 H   0  0  0  0  0
    8.7356    2.7925   -4.3134 H   0  0  0  0  0
    9.5647    1.2156   -3.9870 H   0  0  0  0  0
    8.6527    3.2492   -1.8668 H   0  0  0  0  0
    9.4471    1.6716   -1.5224 H   0  0  0  0  0
    7.5791    0.4577   -2.6353 H   0  0  0  0  0
    6.7135    1.9903   -2.9562 H   0  0  0  0  0
    6.2574   -0.9699    2.7536 H   0  0  0  0  0
    6.1731   -1.8860    1.2232 H   0  0  0  0  0
    3.7472   -1.3985    0.9822 H   0  0  0  0  0
    3.7475   -0.5150    2.5504 H   0  0  0  0  0
    4.4888   -3.4786    2.1735 H   0  0  0  0  0
    2.9609   -2.8256    2.8739 H   0  0  0  0  0
    4.5206   -2.5674    3.7380 H   0  0  0  0  0
    5.1126    4.2088    2.1588 H   0  0  0  0  0
    4.9202    6.4018    2.0410 H   0  0  0  0  0
    4.8216    8.8356    1.8651 H   0  0  0  0  0
    6.7871    8.6667   -1.9570 H   0  0  0  0  0
    6.8966    6.2163   -1.7998 H   0  0  0  0  0
    7.9180   11.0954    0.3739 H   0  0  0  0  0
    6.9787   12.4329   -2.1259 H   0  0  0  0  0
    7.9114   10.8811   -2.0288 H   0  0  0  0  0
    9.7648   12.0858   -0.8753 H   0  0  0  0  0
    8.8359   13.6331   -0.9642 H   0  0  0  0  0
    8.8665   13.5241   -3.4625 H   0  0  0  0  0
    9.7426   11.9679   -3.4093 H   0  0  0  0  0
   10.6970   14.6955   -2.3478 H   0  0  0  0  0
   11.3005   13.8870   -3.8343 H   0  0  0  0  0
   11.5560   11.0096   -2.5964 H   0  0  0  0  0
   13.1864   11.2809   -1.9686 H   0  0  0  0  0
   12.7662   11.8935   -3.6196 H   0  0  0  0  0
   12.8107   14.8356   -1.2854 H   0  0  0  0  0
   13.5898   14.1514   -2.7710 H   0  0  0  0  0
   13.8692   13.4046   -1.1450 H   0  0  0  0  0
    1.3540   -2.3032    0.5369 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 15  1  0  0  0
  6  7  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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 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 22 23  2  0  0  0
 22 53  1  0  0  0
 23 54  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 28  1  0  0  0
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 28 29  1  0  0  0
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 29 30  1  0  0  0
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 32 34  1  0  0  0
 32 33  1  0  0  0
 33 64  1  0  0  0
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 35 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL545362

>  <PubChem CID>
13525080

>  <Formula>
C23H35ClN6O4S

>  <Molecular Weight>
527.081000

>  <IUPAC Name>
N-[4-(dimethylamino)butyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)NCCCCN(C)C.Cl

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)NCCCCN(C)C.Cl

>  <InChI Std. ID>
InChI=1S/C23H34N6O4S.ClH/c1-5-14-28-21-19(22(30)29(15-6-2)23(28)31)25-20(26-21)17-9-11-18(12-10-17)34(32,33)24-13-7-8-16-27(3)4;/h9-12,24H,5-8,13-16H2,1-4H3,(H,25,26);1H

>  <InChI Key>
BVTCNCRRSMRDJE-UHFFFAOYSA-N

