
 SMR000035518

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.5525   -0.0610    0.4927 C   0  0  0  0  0
    1.9773   -0.2261    0.3583 N   0  0  0  0  0
    2.6563   -1.4055    0.2209 C   0  0  0  0  0
    3.9668   -1.0459    0.1283 C   0  0  0  0  0
    4.1344    0.3021    0.1845 N   0  0  0  0  0
    2.9114    0.7791    0.2965 C   0  0  0  0  0
    2.5749    2.0660    0.3256 O   0  0  0  0  0
    3.6211    2.9817   -0.0053 C   0  0  0  0  0
    3.6722    3.2217   -1.4897 C   0  0  0  0  0
    2.8751    4.1915   -2.0874 C   0  0  0  0  0
    2.8538    4.4454   -3.4162 N   0  0  0  0  0
    3.6571    3.6857   -4.1914 C   0  0  0  0  0
    4.4796    2.6863   -3.7005 C   0  0  0  0  0
    4.4849    2.4539   -2.3288 C   0  0  0  0  0
    4.9648   -1.9755   -0.0287 N   0  0  0  0  0
    4.6290   -3.3251   -0.1437 C   0  0  0  0  0
    5.4896   -4.1818   -0.3663 O   0  0  0  0  0
    3.2680   -3.6637   -0.0092 N   0  0  0  0  0
    2.2169   -2.7553    0.1588 C   0  0  0  0  0
    1.0322   -3.0737    0.2295 O   0  0  0  0  0
    2.9249   -5.0775   -0.0526 C   0  0  0  0  0
    2.9802   -5.7086    1.3241 C   0  0  0  0  0
    1.8462   -5.7199    2.1499 C   0  0  0  0  0
    1.9091   -6.2668    3.4337 C   0  0  0  0  0
    3.1085   -6.8002    3.9005 C   0  0  0  0  0
    4.2447   -6.7943    3.0954 C   0  0  0  0  0
    4.1800   -6.2494    1.8115 C   0  0  0  0  0
    3.1968   -7.5302    5.6418 Br  0  0  0  0  0
    6.3485   -1.5544   -0.1497 C   0  0  0  0  0
    0.1753   -0.7897    1.2141 H   0  0  0  0  0
    0.0953   -0.2151   -0.4876 H   0  0  0  0  0
    0.3284    0.9445    0.8572 H   0  0  0  0  0
    4.5982    2.6752    0.3912 H   0  0  0  0  0
    3.3900    3.9271    0.5011 H   0  0  0  0  0
    2.2065    4.8140   -1.4985 H   0  0  0  0  0
    3.6184    3.9061   -5.2542 H   0  0  0  0  0
    5.0983    2.0988   -4.3690 H   0  0  0  0  0
    5.1136    1.6672   -1.9177 H   0  0  0  0  0
    3.6028   -5.6132   -0.7284 H   0  0  0  0  0
    1.9213   -5.2115   -0.4749 H   0  0  0  0  0
    0.9057   -5.2967    1.7997 H   0  0  0  0  0
    1.0210   -6.2664    4.0600 H   0  0  0  0  0
    5.1845   -7.2041    3.4557 H   0  0  0  0  0
    5.0779   -6.2422    1.1947 H   0  0  0  0  0
    7.0359   -2.3903    0.0068 H   0  0  0  0  0
    6.5691   -0.7832    0.5952 H   0  0  0  0  0
    6.5049   -1.1514   -1.1549 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3 19  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 43  1  0  0  0
 27 44  1  0  0  0
 29 45  1  0  0  0
 29 46  1  0  0  0
 29 47  1  0  0  0
M  END

>  <Chemical Name>
SMR000035518

>  <PubChem CID>
659286

>  <Formula>
C20H18BrN5O3

>  <Molecular Weight>
456.300000

>  <IUPAC Name>
1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C2=C(N=C1OCC3=CN=CC=C3)N(C(=O)N(C2=O)CC4=CC=C(C=C4)Br)C

>  <Isomeric SMILES>
CN1C2=C(N=C1OCC3=CN=CC=C3)N(C(=O)N(C2=O)CC4=CC=C(C=C4)Br)C

>  <InChI Std. ID>
InChI=1S/C20H18BrN5O3/c1-24-16-17(23-19(24)29-12-14-4-3-9-22-10-14)25(2)20(28)26(18(16)27)11-13-5-7-15(21)8-6-13/h3-10H,11-12H2,1-2H3

>  <InChI Key>
ACCPUSAOYYQAIQ-UHFFFAOYSA-N

