
 CHEMBL368092

 50 54  0  0  0  0  0  0  0  0999 V2000
    9.5968   -0.0618   -3.4512 C   0  0  0  0  0
    8.4732    0.3937   -2.6147 C   0  0  0  0  0
    8.3675    0.9594   -1.3684 C   0  0  0  0  0
    6.9751    1.1236   -1.1751 C   0  0  0  0  0
    6.2852    0.6789   -2.2369 N   0  0  0  0  0
    7.2308    0.2352   -3.1420 O   0  0  0  0  0
    6.2565    1.6555    0.0259 C   0  0  0  0  0
    6.2177    3.1400    0.0649 N   0  0  0  0  0
    5.6140    3.5582    1.3433 C   0  0  0  0  0
    5.4813    5.0766    1.4672 C   0  0  0  0  0
    4.7246    5.6876    0.2889 C   0  0  0  0  0
    5.3272    5.1996   -1.0259 C   0  0  0  0  0
    5.4575    3.6772   -1.0795 C   0  0  0  0  0
    3.3099    5.3421    0.3480 N   0  0  0  0  0
    2.3699    6.0736    1.0107 C   0  0  0  0  0
    2.5278    7.3475    1.2431 N   0  0  0  0  0
    1.5195    7.9889    1.8791 C   0  0  0  0  0
    1.3423    9.2506    2.2034 N   0  0  0  0  0
    0.0992    9.2645    2.8031 C   0  0  0  0  0
   -0.5104    8.0663    2.8718 N   0  0  0  0  0
    0.4245    7.2953    2.2850 N   0  0  0  0  0
    0.3067    5.9329    2.0411 C   0  0  0  0  0
    1.2653    5.3383    1.3971 N   0  0  0  0  0
   -0.8143    5.2666    2.4697 N   0  0  0  0  0
   -0.5221   10.5196    3.3242 C   0  0  0  0  0
   -1.7526   10.6220    3.9488 C   0  0  0  0  0
   -1.9382   11.9885    4.2716 C   0  0  0  0  0
   -0.8141   12.6396    3.8243 C   0  0  0  0  0
    0.0485   11.7621    3.2523 O   0  0  0  0  0
   10.5498    0.0502   -2.9258 H   0  0  0  0  0
    9.6460    0.5185   -4.3775 H   0  0  0  0  0
    9.4754   -1.1178   -3.7126 H   0  0  0  0  0
    9.1686    1.2094   -0.6892 H   0  0  0  0  0
    6.7882    1.2875    0.9137 H   0  0  0  0  0
    5.2417    1.2376    0.0705 H   0  0  0  0  0
    6.2422    3.2085    2.1721 H   0  0  0  0  0
    4.6278    3.0940    1.4763 H   0  0  0  0  0
    4.9834    5.3222    2.4133 H   0  0  0  0  0
    6.4855    5.5176    1.5149 H   0  0  0  0  0
    4.8361    6.7781    0.3223 H   0  0  0  0  0
    4.7219    5.5433   -1.8736 H   0  0  0  0  0
    6.3236    5.6451   -1.1481 H   0  0  0  0  0
    4.4604    3.2220   -1.1332 H   0  0  0  0  0
    5.9713    3.4402   -2.0181 H   0  0  0  0  0
    3.0880    4.3549    0.3354 H   0  0  0  0  0
   -1.0108    4.3991    1.9858 H   0  0  0  0  0
   -1.6249    5.8487    2.6691 H   0  0  0  0  0
   -2.4293    9.8022    4.1461 H   0  0  0  0  0
   -2.7847   12.4421    4.7677 H   0  0  0  0  0
   -0.4891   13.6708    3.8358 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  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL368092

>  <PubChem CID>
11383873

>  <Formula>
C18H21N9O2

>  <Molecular Weight>
395.427000

>  <IUPAC Name>
2-(furan-2-yl)-5-N-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=CC(=NO1)CN2CCC(CC2)NC3=NC4=NC(=NN4C(=N3)N)C5=CC=CO5

>  <Isomeric SMILES>
CC1=CC(=NO1)CN2CCC(CC2)NC3=NC4=NC(=NN4C(=N3)N)C5=CC=CO5

>  <InChI Std. ID>
InChI=1S/C18H21N9O2/c1-11-9-13(25-29-11)10-26-6-4-12(5-7-26)20-17-22-16(19)27-18(23-17)21-15(24-27)14-3-2-8-28-14/h2-3,8-9,12H,4-7,10H2,1H3,(H3,19,20,21,22,23,24)

>  <InChI Key>
ACTNRWABPDYOKF-UHFFFAOYSA-N

