
 BDBM110138

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.1445    1.3447   -0.2679 C   0  0  0  0  0
    2.5173    0.9045   -0.1675 N   0  0  0  0  0
    2.9985   -0.3971   -0.1483 C   0  0  0  0  0
    4.3243   -0.3923   -0.1368 N   0  0  0  0  0
    4.6850    0.9155   -0.0888 C   0  0  0  0  0
    3.6039    1.7388   -0.0842 C   0  0  0  0  0
    3.7160    3.1549   -0.0057 C   0  0  0  0  0
    2.7455    3.9068    0.0287 O   0  0  0  0  0
    5.0426    3.5999    0.0379 N   0  0  0  0  0
    6.1842    2.7757    0.0234 C   0  0  0  0  0
    7.3225    3.2519    0.0659 O   0  0  0  0  0
    5.9708    1.3974   -0.0388 N   0  0  0  0  0
    7.0930    0.4760   -0.0519 C   0  0  0  0  0
    5.2285    5.0362    0.1142 C   0  0  0  0  0
    2.1157   -1.5107   -0.1315 C   0  0  0  0  0
    2.6040   -2.7575   -0.2484 C   0  0  0  0  0
    1.7758   -3.9704   -0.2177 C   0  0  0  0  0
    0.5197   -4.0363   -0.8372 C   0  0  0  0  0
   -0.2282   -5.2173   -0.8072 C   0  0  0  0  0
    0.2834   -6.3431   -0.1666 C   0  0  0  0  0
    1.5373   -6.3009    0.4379 C   0  0  0  0  0
    2.2824   -5.1185    0.4063 C   0  0  0  0  0
   -0.7269   -7.9402   -0.1256 Br  0  0  0  0  0
    0.5481    0.6014   -0.7998 H   0  0  0  0  0
    1.0994    2.2728   -0.8428 H   0  0  0  0  0
    0.7596    1.4980    0.7431 H   0  0  0  0  0
    8.0517    0.9990   -0.0088 H   0  0  0  0  0
    7.0589   -0.1145   -0.9726 H   0  0  0  0  0
    7.0190   -0.1892    0.8139 H   0  0  0  0  0
    6.2802    5.3284    0.1498 H   0  0  0  0  0
    4.7260    5.4112    1.0118 H   0  0  0  0  0
    4.7608    5.5001   -0.7601 H   0  0  0  0  0
    1.0515   -1.3604    0.0092 H   0  0  0  0  0
    3.6770   -2.9180   -0.3485 H   0  0  0  0  0
    0.1135   -3.1758   -1.3628 H   0  0  0  0  0
   -1.2006   -5.2485   -1.2906 H   0  0  0  0  0
    1.9452   -7.1784    0.9333 H   0  0  0  0  0
    3.2611   -5.0997    0.8820 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  5 12  1  0  0  0
  5  6  2  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 14  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
M  END

>  <Chemical Name>
BDBM110138

>  <PubChem CID>
74983089

>  <Formula>
C16H15BrN4O2

>  <Molecular Weight>
375.226000

>  <IUPAC Name>
8-[(E)-2-(4-bromophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C=CC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C16H15BrN4O2/c1-19-12(9-6-10-4-7-11(17)8-5-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b9-6+

>  <InChI Key>
AXEZRSDTBGRPBQ-RMKNXTFCSA-N

