
 CHEMBL518497

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.6041    5.1227   -5.9283 C   0  0  0  0  0
    8.7221    4.5050   -4.6529 O   0  0  0  0  0
    7.5979    3.9110   -4.1486 C   0  0  0  0  0
    6.3450    3.8719   -4.7594 C   0  0  0  0  0
    5.2791    3.2213   -4.1324 C   0  0  0  0  0
    5.4582    2.6098   -2.8920 C   0  0  0  0  0
    6.7076    2.6485   -2.2602 C   0  0  0  0  0
    7.7719    3.2983   -2.9039 C   0  0  0  0  0
    6.9175    1.9721   -0.9300 C   0  0  0  0  0
    7.2572    0.5757   -1.0977 N   0  0  0  0  0
    8.5023    0.0293   -1.2197 C   0  0  0  0  0
    9.6930    0.6506   -1.2480 N   0  0  0  0  0
   10.7113   -0.2109   -1.3756 C   0  0  0  0  0
   10.6227   -1.5443   -1.4901 N   0  0  0  0  0
    9.3903   -2.1252   -1.4473 C   0  0  0  0  0
    8.2596   -1.3293   -1.3068 C   0  0  0  0  0
    6.9080   -1.5530   -1.2245 N   0  0  0  0  0
    6.2998   -0.3782   -1.0842 N   0  0  0  0  0
    9.3352   -3.5680   -1.5462 C   0  0  0  0  0
   10.2998   -4.5466   -1.7014 C   0  0  0  0  0
    9.6225   -5.7905   -1.7215 C   0  0  0  0  0
    8.2877   -5.4979   -1.5778 C   0  0  0  0  0
    8.1042   -4.1576   -1.4725 O   0  0  0  0  0
   11.9792    0.3304   -1.4331 N   0  0  0  0  0
    9.5808    5.5422   -6.1878 H   0  0  0  0  0
    7.8841    5.9474   -5.9025 H   0  0  0  0  0
    8.3407    4.3905   -6.6987 H   0  0  0  0  0
    6.1635    4.3322   -5.7248 H   0  0  0  0  0
    4.3061    3.1859   -4.6169 H   0  0  0  0  0
    4.6187    2.0953   -2.4270 H   0  0  0  0  0
    8.7566    3.3262   -2.4397 H   0  0  0  0  0
    6.0129    2.0329   -0.3133 H   0  0  0  0  0
    7.7213    2.4558   -0.3633 H   0  0  0  0  0
   11.3635   -4.3719   -1.7856 H   0  0  0  0  0
   10.0528   -6.7761   -1.8250 H   0  0  0  0  0
    7.3878   -6.0953   -1.5321 H   0  0  0  0  0
   12.6018   -0.3007   -1.9185 H   0  0  0  0  0
   11.9382    1.2829   -1.7681 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
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 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
 21 22  2  0  0  0
 21 35  1  0  0  0
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 24 37  1  0  0  0
 24 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL518497

>  <PubChem CID>
9901700

>  <Formula>
C16H14N6O2

>  <Molecular Weight>
322.328000

>  <IUPAC Name>
7-(furan-2-yl)-3-[(3-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC(=C1)CN2C3=NC(=NC(=C3N=N2)C4=CC=CO4)N

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CN2C3=NC(=NC(=C3N=N2)C4=CC=CO4)N

>  <InChI Std. ID>
InChI=1S/C16H14N6O2/c1-23-11-5-2-4-10(8-11)9-22-15-14(20-21-22)13(18-16(17)19-15)12-6-3-7-24-12/h2-8H,9H2,1H3,(H2,17,18,19)

>  <InChI Key>
AOXADOPTSUIEGJ-UHFFFAOYSA-N

