
 CHEMBL460805

 50 53  0  0  0  0  0  0  0  0999 V2000
    7.3649    0.7389    1.0063 C   0  0  0  0  0
    7.0393    1.0363   -0.4594 C   0  0  0  0  0
    8.0036    0.3014   -1.3936 C   0  0  0  0  0
    5.6176    0.7528   -0.7722 N   0  0  0  0  0
    5.1950   -0.6455   -0.7796 C   0  0  0  0  0
    4.5828    1.6872   -0.5950 C   0  0  0  0  0
    3.4110    1.3578   -0.4089 O   0  0  0  0  0
    4.8587    3.1446   -0.6416 C   0  0  0  0  0
    4.1958    3.9736    0.2761 C   0  0  0  0  0
    4.3581    5.3681    0.2372 C   0  0  0  0  0
    5.2438    5.9066   -0.7110 C   0  0  0  0  0
    5.8718    5.0875   -1.6528 C   0  0  0  0  0
    5.6572    3.7108   -1.6378 C   0  0  0  0  0
    3.6068    6.2213    1.2393 C   0  0  0  0  0
    3.2941    7.5457    0.7387 N   0  0  0  0  0
    2.2866    7.9083   -0.1105 C   0  0  0  0  0
    1.2996    7.1544   -0.6187 N   0  0  0  0  0
    0.5067    7.8474   -1.4494 C   0  0  0  0  0
    0.6537    9.1327   -1.8109 N   0  0  0  0  0
    1.6752    9.8519   -1.2673 C   0  0  0  0  0
    2.5398    9.2440   -0.3649 C   0  0  0  0  0
    3.6356    9.6441    0.3571 N   0  0  0  0  0
    4.0818    8.6001    1.0477 N   0  0  0  0  0
    1.8221   11.2290   -1.6875 C   0  0  0  0  0
    1.0941   12.0524   -2.5260 C   0  0  0  0  0
    1.7536   13.3061   -2.5435 C   0  0  0  0  0
    2.8449   13.1729   -1.7194 C   0  0  0  0  0
    2.8952   11.9210   -1.1994 O   0  0  0  0  0
   -0.5417    7.1609   -2.0250 N   0  0  0  0  0
    6.7040    1.3016    1.6738 H   0  0  0  0  0
    8.3977    1.0228    1.2360 H   0  0  0  0  0
    7.2519   -0.3246    1.2394 H   0  0  0  0  0
    7.2308    2.1013   -0.5924 H   0  0  0  0  0
    7.9891   -0.7812   -1.2312 H   0  0  0  0  0
    9.0320    0.6406   -1.2298 H   0  0  0  0  0
    7.7481    0.4907   -2.4417 H   0  0  0  0  0
    5.8379   -1.2321   -1.4386 H   0  0  0  0  0
    4.1691   -0.7485   -1.1464 H   0  0  0  0  0
    5.2386   -1.0404    0.2393 H   0  0  0  0  0
    3.5303    3.5190    1.0098 H   0  0  0  0  0
    5.4410    6.9774   -0.7523 H   0  0  0  0  0
    6.5181    5.5306   -2.4070 H   0  0  0  0  0
    6.1135    3.0874   -2.4021 H   0  0  0  0  0
    4.2006    6.3329    2.1534 H   0  0  0  0  0
    2.6506    5.7554    1.5062 H   0  0  0  0  0
    0.1947   11.7717   -3.0566 H   0  0  0  0  0
    1.4703   14.1955   -3.0880 H   0  0  0  0  0
    3.6413   13.8366   -1.4122 H   0  0  0  0  0
   -0.8068    7.5952   -2.8981 H   0  0  0  0  0
   -0.3450    6.1694   -2.0432 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 29  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 29 49  1  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL460805

>  <PubChem CID>
21874520

>  <Formula>
C20H21N7O2

>  <Molecular Weight>
391.435000

>  <IUPAC Name>
3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-N-methyl-N-propan-2-ylbenzamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C20H21N7O2/c1-12(2)26(3)19(28)14-7-4-6-13(10-14)11-27-18-17(24-25-27)16(22-20(21)23-18)15-8-5-9-29-15/h4-10,12H,11H2,1-3H3,(H2,21,22,23)

>  <InChI Key>
AMKCCWCEGZXQCR-UHFFFAOYSA-N

