
 CHEMBL307105

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.8054    1.3027    1.3615 C   0  0  0  0  0
    2.3239    1.3586    1.3336 C   0  0  0  0  0
    2.8548    1.4733   -0.0962 C   0  0  0  0  0
    4.3137    1.5094   -0.1268 N   0  0  0  0  0
    4.9934    2.7032   -0.0972 C   0  0  0  0  0
    6.3504    2.7634   -0.0932 C   0  0  0  0  0
    7.1708    1.6002   -0.0963 C   0  0  0  0  0
    8.3969    1.6525   -0.0795 O   0  0  0  0  0
    6.4387    0.4081   -0.1056 N   0  0  0  0  0
    5.0336    0.3128   -0.1352 C   0  0  0  0  0
    4.4639   -0.7818   -0.1632 O   0  0  0  0  0
    7.1967   -0.8392   -0.1406 C   0  0  0  0  0
    7.4989   -1.2640   -1.5793 C   0  0  0  0  0
    8.2822   -2.5652   -1.6243 C   0  0  0  0  0
    6.6536    4.1037   -0.0597 N   0  0  0  0  0
    5.4480    4.7958   -0.0513 C   0  0  0  0  0
    4.4362    3.9377   -0.0500 N   0  0  0  0  0
    5.2663    6.2491    0.0317 C   0  0  0  0  0
    5.9116    7.1426   -0.8322 C   0  0  0  0  0
    5.7007    8.5203   -0.7181 C   0  0  0  0  0
    4.8173    9.0163    0.2385 C   0  0  0  0  0
    4.1372    8.1367    1.0766 C   0  0  0  0  0
    4.3596    6.7621    0.9712 C   0  0  0  0  0
    7.9966    4.6507    0.0397 C   0  0  0  0  0
    8.4962    4.6852    1.4748 C   0  0  0  0  0
   10.1194    5.4134    1.5478 Cl  0  0  0  0  0
    0.4481    1.2132    2.3923 H   0  0  0  0  0
    0.4341    0.4408    0.7978 H   0  0  0  0  0
    0.3717    2.2098    0.9290 H   0  0  0  0  0
    2.7265    0.4584    1.8132 H   0  0  0  0  0
    2.6663    2.2126    1.9301 H   0  0  0  0  0
    2.4581    2.3709   -0.5855 H   0  0  0  0  0
    2.5103    0.6158   -0.6869 H   0  0  0  0  0
    6.6334   -1.6279    0.3717 H   0  0  0  0  0
    8.1342   -0.7116    0.4137 H   0  0  0  0  0
    8.0713   -0.4798   -2.0888 H   0  0  0  0  0
    6.5640   -1.3847   -2.1393 H   0  0  0  0  0
    9.2374   -2.4664   -1.0989 H   0  0  0  0  0
    8.4921   -2.8450   -2.6614 H   0  0  0  0  0
    7.7164   -3.3794   -1.1605 H   0  0  0  0  0
    6.5653    6.7824   -1.6222 H   0  0  0  0  0
    6.2140    9.2061   -1.3878 H   0  0  0  0  0
    4.6444   10.0866    0.3182 H   0  0  0  0  0
    3.4259    8.5166    1.8056 H   0  0  0  0  0
    3.8083    6.0826    1.6194 H   0  0  0  0  0
    8.0044    5.6525   -0.3911 H   0  0  0  0  0
    8.6507    4.0484   -0.6001 H   0  0  0  0  0
    8.5618    3.6815    1.9050 H   0  0  0  0  0
    7.8368    5.2846    2.1103 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  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
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 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
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL307105

>  <PubChem CID>
10861697

>  <Formula>
C19H23ClN4O2

>  <Molecular Weight>
374.869000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)C3=CC=CC=C3)CCCl

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)C3=CC=CC=C3)CCCl

>  <InChI Std. ID>
InChI=1S/C19H23ClN4O2/c1-3-11-23-17-15(18(25)24(12-4-2)19(23)26)22(13-10-20)16(21-17)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3

>  <InChI Key>
QITWXKORLMEMBF-UHFFFAOYSA-N

