
 CHEMBL67110

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.7263    0.2680   -0.0626 C   0  0  0  0  0
    2.1782    0.2382   -0.0664 N   0  0  0  0  0
    2.8895    1.4128   -0.0465 C   0  0  0  0  0
    4.2479    1.4353   -0.0411 C   0  0  0  0  0
    5.0358    0.2495   -0.0382 C   0  0  0  0  0
    6.2584    0.2707    0.0676 O   0  0  0  0  0
    4.2701   -0.9169   -0.1435 N   0  0  0  0  0
    2.8630   -0.9748   -0.1494 C   0  0  0  0  0
    2.2639   -2.0519   -0.2214 O   0  0  0  0  0
    4.9959   -2.1697   -0.2601 C   0  0  0  0  0
    5.2348   -2.4480   -1.7197 C   0  0  0  0  0
    6.3841   -2.1925   -2.3618 C   0  0  0  0  0
    4.5882    2.7656   -0.0163 N   0  0  0  0  0
    3.4030    3.4904   -0.0159 C   0  0  0  0  0
    2.3664    2.6621   -0.0063 N   0  0  0  0  0
    3.2677    4.9486    0.0492 C   0  0  0  0  0
    3.9111    5.8036   -0.8544 C   0  0  0  0  0
    3.7454    7.1888   -0.7623 C   0  0  0  0  0
    2.9115    7.7302    0.2140 C   0  0  0  0  0
    2.2360    6.8886    1.0943 C   0  0  0  0  0
    2.4116    5.5063    1.0096 C   0  0  0  0  0
    5.9452    3.2795    0.0662 C   0  0  0  0  0
    6.4367    3.3663    1.5014 C   0  0  0  0  0
    8.0792    4.0517    1.5527 Cl  0  0  0  0  0
    0.3005   -0.7323    0.0545 H   0  0  0  0  0
    0.3788    0.6899   -1.0108 H   0  0  0  0  0
    0.3777    0.8916    0.7670 H   0  0  0  0  0
    4.4265   -2.9958    0.1790 H   0  0  0  0  0
    5.9438   -2.1126    0.2865 H   0  0  0  0  0
    4.4092   -2.8990   -2.2668 H   0  0  0  0  0
    7.2300   -1.7366   -1.8527 H   0  0  0  0  0
    6.4959   -2.4190   -3.4166 H   0  0  0  0  0
    4.5273    5.4061   -1.6564 H   0  0  0  0  0
    4.2546    7.8449   -1.4640 H   0  0  0  0  0
    2.7731    8.8067    0.2768 H   0  0  0  0  0
    1.5639    7.3054    1.8408 H   0  0  0  0  0
    1.8642    4.8566    1.6905 H   0  0  0  0  0
    5.9810    4.2589   -0.4133 H   0  0  0  0  0
    6.5870    2.6310   -0.5397 H   0  0  0  0  0
    6.4710    2.3817    1.9772 H   0  0  0  0  0
    5.7910    4.0125    2.1044 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3 15  1  0  0  0
  3  4  2  0  0  0
  4 13  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  2  0  0  0
 20 36  1  0  0  0
 21 37  1  0  0  0
 22 23  1  0  0  0
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 23 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL67110

>  <PubChem CID>
11067937

>  <Formula>
C17H17ClN4O2

>  <Molecular Weight>
344.799000

>  <IUPAC Name>
7-(2-chloroethyl)-3-methyl-8-phenyl-1-prop-2-enylpurine-2,6-dione

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)CC=C)N(C(=N2)C3=CC=CC=C3)CCCl

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)CC=C)N(C(=N2)C3=CC=CC=C3)CCCl

>  <InChI Std. ID>
InChI=1S/C17H17ClN4O2/c1-3-10-22-16(23)13-15(20(2)17(22)24)19-14(21(13)11-9-18)12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3

>  <InChI Key>
FVAZHKWDYPFKQL-UHFFFAOYSA-N

