
 CHEMBL20402

 52 54  0  0  0  0  0  0  0  0999 V2000
    4.5248   -0.8263   -3.5280 C   0  0  0  0  0
    4.2851   -0.4619   -2.0598 C   0  0  0  0  0
    4.9165   -1.5237   -1.1573 C   0  0  0  0  0
    4.8323    0.9486   -1.7821 C   0  0  0  0  0
    4.6052    1.4369   -0.3450 C   0  0  0  0  0
    5.1122    2.7957   -0.1753 N   0  0  0  0  0
    6.4784    2.9284    0.0921 C   0  0  0  0  0
    7.2551    1.9949    0.2635 O   0  0  0  0  0
    6.9001    4.2785    0.1249 C   0  0  0  0  0
    6.0714    5.3351   -0.0550 C   0  0  0  0  0
    6.7449    6.5150    0.0211 N   0  0  0  0  0
    8.0165    6.1854    0.2065 C   0  0  0  0  0
    8.1376    4.8134    0.3136 N   0  0  0  0  0
    9.1463    7.1109    0.3079 C   0  0  0  0  0
   10.4518    6.7260   -0.0339 C   0  0  0  0  0
   11.5102    7.6329    0.0687 C   0  0  0  0  0
   11.2759    8.9326    0.5122 C   0  0  0  0  0
    9.9831    9.3306    0.8448 C   0  0  0  0  0
    8.9242    8.4258    0.7370 C   0  0  0  0  0
    4.7270    5.1630   -0.2850 N   0  0  0  0  0
    4.2097    3.8629   -0.3751 C   0  0  0  0  0
    3.0176    3.6614   -0.6231 O   0  0  0  0  0
    3.8354    6.3090   -0.4375 C   0  0  0  0  0
    3.0556    6.6441    0.8494 C   0  0  0  0  0
    3.9789    7.0542    1.9985 C   0  0  0  0  0
    2.0521    7.7647    0.5698 C   0  0  0  0  0
    4.0538   -0.0958   -4.1933 H   0  0  0  0  0
    4.1026   -1.8094   -3.7596 H   0  0  0  0  0
    5.5961   -0.8549   -3.7606 H   0  0  0  0  0
    3.2025   -0.4606   -1.8839 H   0  0  0  0  0
    6.0097   -1.4964   -1.2175 H   0  0  0  0  0
    4.5864   -2.5268   -1.4465 H   0  0  0  0  0
    4.6273   -1.3784   -0.1123 H   0  0  0  0  0
    4.3571    1.6557   -2.4739 H   0  0  0  0  0
    5.9055    0.9766   -2.0121 H   0  0  0  0  0
    5.1214    0.7840    0.3673 H   0  0  0  0  0
    3.5378    1.3987   -0.1010 H   0  0  0  0  0
    8.9881    4.2975    0.4960 H   0  0  0  0  0
   10.6647    5.7279   -0.4075 H   0  0  0  0  0
   12.5168    7.3275   -0.2064 H   0  0  0  0  0
   12.0995    9.6384    0.5908 H   0  0  0  0  0
    9.7952   10.3461    1.1844 H   0  0  0  0  0
    7.9173    8.7504    0.9927 H   0  0  0  0  0
    3.1227    6.0742   -1.2388 H   0  0  0  0  0
    4.4088    7.1784   -0.7816 H   0  0  0  0  0
    2.4928    5.7585    1.1699 H   0  0  0  0  0
    4.6194    7.8964    1.7139 H   0  0  0  0  0
    4.6219    6.2234    2.3066 H   0  0  0  0  0
    3.3974    7.3541    2.8764 H   0  0  0  0  0
    2.5599    8.6812    0.2492 H   0  0  0  0  0
    1.4686    7.9973    1.4664 H   0  0  0  0  0
    1.3504    7.4717   -0.2178 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  4  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 21  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL20402

>  <PubChem CID>
19818540

>  <Formula>
C20H26N4O2

>  <Molecular Weight>
354.454000

>  <IUPAC Name>
1-(3-methylbutyl)-3-(2-methylpropyl)-8-phenyl-7H-purine-2,6-dione

>  <XlogP>
5.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)CCN1C(=O)C2=C(N=C(N2)C3=CC=CC=C3)N(C1=O)CC(C)C

>  <Isomeric SMILES>
CC(C)CCN1C(=O)C2=C(N=C(N2)C3=CC=CC=C3)N(C1=O)CC(C)C

>  <InChI Std. ID>
InChI=1S/C20H26N4O2/c1-13(2)10-11-23-19(25)16-18(24(20(23)26)12-14(3)4)22-17(21-16)15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3,(H,21,22)

>  <InChI Key>
XNCIQXPNALANLZ-UHFFFAOYSA-N

