
 CHEMBL92364

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.0611    1.1420    0.4238 C   0  0  0  0  0
    2.4451    0.7545    0.2705 N   0  0  0  0  0
    2.9655   -0.5324    0.2361 C   0  0  0  0  0
    4.2881   -0.4896    0.1720 N   0  0  0  0  0
    4.6068    0.8288    0.1064 C   0  0  0  0  0
    3.5019    1.6201    0.1410 C   0  0  0  0  0
    3.5702    3.0385    0.0466 C   0  0  0  0  0
    2.5777    3.7611    0.0213 O   0  0  0  0  0
    4.8818    3.5216   -0.0323 N   0  0  0  0  0
    6.0446    2.7299   -0.0897 C   0  0  0  0  0
    7.1625    3.2368   -0.2174 O   0  0  0  0  0
    5.8747    1.3470   -0.0028 N   0  0  0  0  0
    7.0219    0.4582   -0.0485 C   0  0  0  0  0
    5.0275    4.9608   -0.1352 C   0  0  0  0  0
    2.1197   -1.6714    0.2573 C   0  0  0  0  0
    2.6573   -2.8979    0.3316 C   0  0  0  0  0
    1.7745   -4.0664    0.3468 C   0  0  0  0  0
    0.5606   -4.0701    0.2694 O   0  0  0  0  0
    2.4906   -5.1933    0.4710 O   0  0  0  0  0
    0.5446    0.4222    1.0626 H   0  0  0  0  0
    0.6044    1.1786   -0.5678 H   0  0  0  0  0
    1.0003    2.1163    0.9120 H   0  0  0  0  0
    7.9644    1.0096   -0.0999 H   0  0  0  0  0
    6.9420   -0.1815   -0.9331 H   0  0  0  0  0
    7.0306   -0.1621    0.8535 H   0  0  0  0  0
    6.0624    5.2891   -0.0114 H   0  0  0  0  0
    4.4116    5.4479    0.6280 H   0  0  0  0  0
    4.6688    5.2754   -1.1208 H   0  0  0  0  0
    1.0412   -1.5614    0.1988 H   0  0  0  0  0
    3.7260   -3.0710    0.3836 H   0  0  0  0  0
    1.8188   -5.9061    0.4774 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  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 23  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
 15 16  2  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL92364

>  <PubChem CID>
44322636

>  <Formula>
C11H12N4O4

>  <Molecular Weight>
264.241000

>  <IUPAC Name>
(E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoic acid

>  <XlogP>
-0.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C11H12N4O4/c1-13-6(4-5-7(16)17)12-9-8(13)10(18)15(3)11(19)14(9)2/h4-5H,1-3H3,(H,16,17)/b5-4+

>  <InChI Key>
DIPYUSYJTRLJJR-SNAWJCMRSA-N

