
 CHEMBL343527

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.3410    0.4683   -0.1699 C   0  0  0  0  0
    2.7149    0.0108   -0.0694 N   0  0  0  0  0
    3.7391    0.9215    0.0270 C   0  0  0  0  0
    5.0328    0.5234    0.1167 C   0  0  0  0  0
    5.4441   -0.8310    0.1263 C   0  0  0  0  0
    6.6226   -1.1551    0.2281 O   0  0  0  0  0
    4.3718   -1.7190    0.0245 N   0  0  0  0  0
    3.0130   -1.3564   -0.0773 C   0  0  0  0  0
    2.1254   -2.2101   -0.1587 O   0  0  0  0  0
    4.6918   -3.1339   -0.0011 C   0  0  0  0  0
    4.9532   -3.5883   -1.3787 C   0  0  0  0  0
    5.1684   -3.9587   -2.4992 C   0  0  0  0  0
    5.7625    1.6716    0.1920 N   0  0  0  0  0
    4.8716    2.7251    0.1589 C   0  0  0  0  0
    3.6287    2.2787    0.0552 N   0  0  0  0  0
    5.3943    4.0381    0.2449 C   0  0  0  0  0
    4.5697    5.0963    0.3023 C   0  0  0  0  0
    5.0280    6.4922    0.3935 C   0  0  0  0  0
    6.1947    6.8520    1.0871 C   0  0  0  0  0
    6.5424    8.1866    1.1344 C   0  0  0  0  0
    5.7746    9.1591    0.5415 C   0  0  0  0  0
    4.6124    8.8516   -0.1290 C   0  0  0  0  0
    4.2371    7.5040   -0.1971 C   0  0  0  0  0
    6.2944   10.4041    0.7077 O   0  0  0  0  0
    7.4817   10.1032    1.4702 C   0  0  0  0  0
    7.6423    8.6969    1.7511 O   0  0  0  0  0
    0.6357   -0.3655   -0.2197 H   0  0  0  0  0
    1.2321    1.0725   -1.0761 H   0  0  0  0  0
    1.1009    1.0765    0.7079 H   0  0  0  0  0
    3.8719   -3.7166    0.4329 H   0  0  0  0  0
    5.5740   -3.3243    0.6210 H   0  0  0  0  0
    5.3584   -4.2886   -3.4957 H   0  0  0  0  0
    6.7695    1.7292    0.2690 H   0  0  0  0  0
    6.4709    4.1754    0.2569 H   0  0  0  0  0
    3.4907    4.9500    0.2638 H   0  0  0  0  0
    6.8168    6.1205    1.5894 H   0  0  0  0  0
    4.0093    9.6269   -0.5876 H   0  0  0  0  0
    3.3213    7.2427   -0.7250 H   0  0  0  0  0
    8.3568   10.4500    0.9083 H   0  0  0  0  0
    7.4362   10.6471    2.4207 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3 15  1  0  0  0
  3  4  2  0  0  0
  4 13  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 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  3  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 26  1  0  0  0
 20 21  2  0  0  0
 21 24  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 37  1  0  0  0
 23 38  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 39  1  0  0  0
 25 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL343527

>  <PubChem CID>
10617821

>  <Formula>
C18H14N4O4

>  <Molecular Weight>
350.334000

>  <IUPAC Name>
8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)CC#C)NC(=N2)C=CC3=CC4=C(C=C3)OCO4

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)CC#C)NC(=N2)/C=C/C3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C18H14N4O4/c1-3-8-22-17(23)15-16(21(2)18(22)24)20-14(19-15)7-5-11-4-6-12-13(9-11)26-10-25-12/h1,4-7,9H,8,10H2,2H3,(H,19,20)/b7-5+

>  <InChI Key>
ADESTIQKKYKDKN-FNORWQNLSA-N

