
 CHEMBL276830

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.0262    0.2142    0.1807 C   0  0  0  0  0
    2.4702    0.0942    0.0936 N   0  0  0  0  0
    3.2519    1.2224    0.0466 C   0  0  0  0  0
    4.6028    1.1476   -0.0435 C   0  0  0  0  0
    5.3220   -0.0705   -0.0904 C   0  0  0  0  0
    6.5456   -0.1124   -0.1695 O   0  0  0  0  0
    4.4881   -1.1923   -0.0362 N   0  0  0  0  0
    3.0798   -1.1644    0.0504 C   0  0  0  0  0
    2.4168   -2.2042    0.0868 O   0  0  0  0  0
    5.1527   -2.4799   -0.0777 C   0  0  0  0  0
    5.0361    2.4389   -0.0697 N   0  0  0  0  0
    3.9227    3.2553    0.0050 C   0  0  0  0  0
    2.8243    2.5128    0.0854 N   0  0  0  0  0
    3.9737    4.7211    0.0201 C   0  0  0  0  0
    5.1136    5.4404   -0.3607 C   0  0  0  0  0
    5.1183    6.8415   -0.3268 C   0  0  0  0  0
    4.0055    7.5525    0.1250 C   0  0  0  0  0
    2.8470    6.8421    0.4373 C   0  0  0  0  0
    2.8361    5.4429    0.4047 C   0  0  0  0  0
    3.9766    8.9481    0.0375 N   0  0  0  0  0
    0.5366   -0.7625    0.2155 H   0  0  0  0  0
    0.6601    0.7574   -0.6961 H   0  0  0  0  0
    0.7676    0.7673    1.0891 H   0  0  0  0  0
    4.4568   -3.3203   -0.0269 H   0  0  0  0  0
    5.8502   -2.5457    0.7639 H   0  0  0  0  0
    5.7286   -2.5511   -1.0063 H   0  0  0  0  0
    6.0004    2.7374   -0.1155 H   0  0  0  0  0
    6.0076    4.9388   -0.7179 H   0  0  0  0  0
    6.0041    7.3745   -0.6636 H   0  0  0  0  0
    1.9364    7.3681    0.7109 H   0  0  0  0  0
    1.9221    4.9145    0.6729 H   0  0  0  0  0
    3.2890    9.3813    0.6464 H   0  0  0  0  0
    4.8890    9.3850    0.1201 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
 20 32  1  0  0  0
 20 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL276830

>  <PubChem CID>
13525058

>  <Formula>
C13H13N5O2

>  <Molecular Weight>
271.280000

>  <IUPAC Name>
8-(4-aminophenyl)-1,3-dimethyl-7H-purine-2,6-dione

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)N

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)N

>  <InChI Std. ID>
InChI=1S/C13H13N5O2/c1-17-11-9(12(19)18(2)13(17)20)15-10(16-11)7-3-5-8(14)6-4-7/h3-6H,14H2,1-2H3,(H,15,16)

>  <InChI Key>
LWDNIXPAGBUFTP-UHFFFAOYSA-N

