
 SCHEMBL3187607

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.6141    2.1248   -3.5926 C   0  0  0  0  0
    3.9758    1.9014   -2.4370 C   0  0  0  0  0
    4.5467    1.1085   -1.2921 C   0  0  0  0  0
    4.5822    1.8882    0.0314 C   0  0  0  0  0
    5.4942    3.0272    0.0019 N   0  0  0  0  0
    5.0491    4.3001   -0.2906 C   0  0  0  0  0
    5.9179    5.3501   -0.3871 C   0  0  0  0  0
    7.3143    5.2251   -0.1911 C   0  0  0  0  0
    8.1123    6.1494   -0.2785 O   0  0  0  0  0
    7.6838    3.9337    0.1076 N   0  0  0  0  0
    6.8603    2.8239    0.1898 C   0  0  0  0  0
    7.3620    1.7231    0.4191 O   0  0  0  0  0
    5.1489    6.4303   -0.7071 N   0  0  0  0  0
    3.8689    5.9666   -0.7788 C   0  0  0  0  0
    3.7622    4.6842   -0.5246 N   0  0  0  0  0
    2.6272    7.0493   -1.1746 Cl  0  0  0  0  0
    4.1470    2.7139   -4.3761 H   0  0  0  0  0
    5.6076    1.7316   -3.7829 H   0  0  0  0  0
    2.9816    2.3229   -2.2943 H   0  0  0  0  0
    5.5533    0.7500   -1.5394 H   0  0  0  0  0
    3.9197    0.2194   -1.1539 H   0  0  0  0  0
    4.9149    1.2080    0.8252 H   0  0  0  0  0
    3.5780    2.2286    0.3119 H   0  0  0  0  0
    8.6675    3.7631    0.2463 H   0  0  0  0  0
    5.4588    7.3790   -0.8685 H   0  0  0  0  0
  1  2  2  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6 15  1  0  0  0
  6  7  2  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL3187607

>  <PubChem CID>
11241937

>  <Formula>
C9H9ClN4O2

>  <Molecular Weight>
240.647000

>  <IUPAC Name>
3-but-3-enyl-8-chloro-7H-purine-2,6-dione

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C=CCCN1C2=C(C(=O)NC1=O)NC(=N2)Cl

>  <Isomeric SMILES>
C=CCCN1C2=C(C(=O)NC1=O)NC(=N2)Cl

>  <InChI Std. ID>
InChI=1S/C9H9ClN4O2/c1-2-3-4-14-6-5(11-8(10)12-6)7(15)13-9(14)16/h2H,1,3-4H2,(H,11,12)(H,13,15,16)

>  <InChI Key>
BBRQSDQHDAVESH-UHFFFAOYSA-N

