
 CHEMBL184938

 56 58  0  0  0  0  0  0  0  0999 V2000
    4.7332   -1.0383   -3.0033 C   0  0  0  0  0
    4.5029   -0.5002   -1.5969 C   0  0  0  0  0
    5.0799    0.9078   -1.4453 C   0  0  0  0  0
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    4.9616    1.4891    2.4898 C   0  0  0  0  0
    5.4761    0.7055    3.6890 C   0  0  0  0  0
    5.2433    2.9750   -0.1058 N   0  0  0  0  0
    4.4114    4.0906   -0.1036 C   0  0  0  0  0
    5.1195    5.2043   -0.1310 N   0  0  0  0  0
    6.4153    4.8080   -0.0806 C   0  0  0  0  0
    6.5384    3.4436   -0.1000 C   0  0  0  0  0
    7.8086    2.7792   -0.0329 C   0  0  0  0  0
    7.9706    1.5680   -0.1205 O   0  0  0  0  0
    8.8742    3.6530    0.1821 N   0  0  0  0  0
    8.7827    5.0079   -0.3388 C   0  0  0  0  0
    7.4922    5.6186   -0.0181 N   0  0  0  0  0
    7.4901    7.0281    0.0953 C   0  0  0  0  0
    6.8488    7.7090    1.1559 C   0  0  0  0  0
    6.9024    9.1067    1.2558 C   0  0  0  0  0
    7.5994    9.8442    0.3064 C   0  0  0  0  0
    8.2355    9.2061   -0.7509 C   0  0  0  0  0
    8.1744    7.8135   -0.8568 C   0  0  0  0  0
    7.6978   11.5560    0.4513 Cl  0  0  0  0  0
    6.0847    6.8766    2.4716 Cl  0  0  0  0  0
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    2.9186    4.0638   -0.0255 C   0  0  0  0  0
    2.2749    3.9341   -1.3965 C   0  0  0  0  0
    4.2856   -2.0313   -3.1104 H   0  0  0  0  0
    5.8032   -1.1238   -3.2188 H   0  0  0  0  0
    4.2843   -0.3815   -3.7560 H   0  0  0  0  0
    4.9721   -1.1841   -0.8817 H   0  0  0  0  0
    3.4270   -0.4896   -1.3886 H   0  0  0  0  0
    4.6473    1.5422   -2.2322 H   0  0  0  0  0
    6.1546    0.8758   -1.6490 H   0  0  0  0  0
    3.7046    1.6064    0.0057 H   0  0  0  0  0
    6.3381    0.5583    1.1141 H   0  0  0  0  0
    4.7679   -0.1923    1.1755 H   0  0  0  0  0
    3.8786    1.6241    2.5866 H   0  0  0  0  0
    5.4174    2.4848    2.5176 H   0  0  0  0  0
    5.0996   -0.3218    3.6868 H   0  0  0  0  0
    5.1527    1.1845    4.6185 H   0  0  0  0  0
    6.5709    0.6722    3.6929 H   0  0  0  0  0
    8.9298    4.9582   -1.4252 H   0  0  0  0  0
    9.6033    5.5841    0.1045 H   0  0  0  0  0
    6.4186    9.6109    2.0883 H   0  0  0  0  0
    8.7781    9.7805   -1.4973 H   0  0  0  0  0
    8.6570    7.3466   -1.7121 H   0  0  0  0  0
   10.8449    3.8171    0.8463 H   0  0  0  0  0
   10.6058    2.8369   -0.6354 H   0  0  0  0  0
   10.1490    2.1874    0.9608 H   0  0  0  0  0
    2.5790    5.0009    0.4335 H   0  0  0  0  0
    2.5681    3.2666    0.6376 H   0  0  0  0  0
    2.5848    4.7503   -2.0572 H   0  0  0  0  0
    1.1842    3.9681   -1.3050 H   0  0  0  0  0
    2.5442    2.9892   -1.8785 H   0  0  0  0  0
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  1 29  1  0  0  0
  1 30  1  0  0  0
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  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
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 13 14  2  0  0  0
 15 16  1  0  0  0
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 18 19  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL184938

>  <PubChem CID>
10432407

>  <Formula>
C21H28Cl2N4O

>  <Molecular Weight>
423.382000

>  <IUPAC Name>
3-(2,4-dichlorophenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC(CCC)N1C(=NC2=C1C(=O)N(CN2C3=C(C=C(C=C3)Cl)Cl)C)CC

>  <Isomeric SMILES>
CCCC(CCC)N1C(=NC2=C1C(=O)N(CN2C3=C(C=C(C=C3)Cl)Cl)C)CC

>  <InChI Std. ID>
InChI=1S/C21H28Cl2N4O/c1-5-8-15(9-6-2)27-18(7-3)24-20-19(27)21(28)25(4)13-26(20)17-11-10-14(22)12-16(17)23/h10-12,15H,5-9,13H2,1-4H3

>  <InChI Key>
DTMWOWMZYRXNDY-UHFFFAOYSA-N

