
 CHEMBL1927430

 60 62  0  0  0  0  0  0  0  0999 V2000
   15.0733    5.6578    5.5290 C   0  0  0  0  0
   14.6153    4.1962    5.5030 C   0  0  0  0  0
   15.7728    3.2375    5.2025 C   0  0  0  0  0
   14.0269    3.8426    6.8779 C   0  0  0  0  0
   13.5263    3.9770    4.5711 O   0  0  0  0  0
   13.7020    4.1565    3.2424 C   0  0  0  0  0
   14.6812    4.6509    2.7038 O   0  0  0  0  0
   12.6480    3.6844    2.5162 N   0  0  0  0  0
   11.4354    3.0923    3.0548 C   0  0  0  0  0
   10.3750    4.1427    3.3783 C   0  0  0  0  0
    9.8667    4.6996    2.1577 O   0  0  0  0  0
    8.8404    5.6524    2.4297 C   0  0  0  0  0
    8.3371    6.2915    1.1392 C   0  0  0  0  0
    7.3181    7.2268    1.4876 O   0  0  0  0  0
    6.8425    7.9754    0.3678 C   0  0  0  0  0
    5.7936    8.9622    0.8806 C   0  0  0  0  0
    5.2475    9.7705   -0.1928 N   0  0  0  0  0
    5.2896   11.1343   -0.1808 C   0  0  0  0  0
    4.3107   11.7636   -0.7785 N   0  0  0  0  0
    4.3534   13.1177   -0.7694 C   0  0  0  0  0
    3.5480   14.0295   -1.2691 N   0  0  0  0  0
    4.1737   15.2224   -0.9655 C   0  0  0  0  0
    5.3309   15.0987   -0.2890 N   0  0  0  0  0
    5.3860   13.7598   -0.1632 N   0  0  0  0  0
    6.4016   13.0532    0.4681 C   0  0  0  0  0
    6.3514   11.7562    0.4482 N   0  0  0  0  0
    7.4223   13.7407    1.0754 N   0  0  0  0  0
    3.6177   16.5482   -1.3740 C   0  0  0  0  0
    4.2211   17.7777   -1.1756 C   0  0  0  0  0
    3.3559   18.7550   -1.7244 C   0  0  0  0  0
    2.2724   18.0681   -2.2164 C   0  0  0  0  0
    2.4230   16.7340   -2.0160 O   0  0  0  0  0
   14.2242    6.3306    5.6925 H   0  0  0  0  0
   15.5376    5.9614    4.5864 H   0  0  0  0  0
   15.8080    5.8270    6.3242 H   0  0  0  0  0
   16.2831    3.4985    4.2702 H   0  0  0  0  0
   15.4043    2.2121    5.0817 H   0  0  0  0  0
   16.5211    3.2478    6.0017 H   0  0  0  0  0
   13.2051    4.5208    7.1359 H   0  0  0  0  0
   14.7804    3.8982    7.6705 H   0  0  0  0  0
   13.6019    2.8319    6.8721 H   0  0  0  0  0
   12.6969    3.8715    1.5247 H   0  0  0  0  0
   11.6824    2.5225    3.9564 H   0  0  0  0  0
   11.0642    2.3970    2.2950 H   0  0  0  0  0
   10.7969    4.9425    3.9977 H   0  0  0  0  0
    9.5507    3.6656    3.9207 H   0  0  0  0  0
    9.2242    6.4349    3.0958 H   0  0  0  0  0
    8.0056    5.1611    2.9445 H   0  0  0  0  0
    7.9324    5.5265    0.4664 H   0  0  0  0  0
    9.1628    6.7952    0.6230 H   0  0  0  0  0
    6.4014    7.2947   -0.3697 H   0  0  0  0  0
    7.6749    8.5128   -0.1016 H   0  0  0  0  0
    6.2330    9.5729    1.6787 H   0  0  0  0  0
    4.9782    8.4079    1.3613 H   0  0  0  0  0
    4.3771    9.4250   -0.5829 H   0  0  0  0  0
    8.2750   13.2117    1.2122 H   0  0  0  0  0
    7.5473   14.7050    0.7759 H   0  0  0  0  0
    5.1778   17.9400   -0.6984 H   0  0  0  0  0
    3.5034   19.8254   -1.7570 H   0  0  0  0  0
    1.3600   18.3640   -2.7151 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 18 26  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1927430

>  <PubChem CID>
51050940

>  <Formula>
C19H28N8O5

>  <Molecular Weight>
448.484000

>  <IUPAC Name>
tert-butyl N-[2-[2-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethoxy]ethoxy]ethyl]carbamate

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)(C)OC(=O)NCCOCCOCCNC1=NC2=NC(=NN2C(=N1)N)C3=CC=CO3

>  <Isomeric SMILES>
CC(C)(C)OC(=O)NCCOCCOCCNC1=NC2=NC(=NN2C(=N1)N)C3=CC=CO3

>  <InChI Std. ID>
InChI=1S/C19H28N8O5/c1-19(2,3)32-18(28)22-7-10-30-12-11-29-9-6-21-16-24-15(20)27-17(25-16)23-14(26-27)13-5-4-8-31-13/h4-5,8H,6-7,9-12H2,1-3H3,(H,22,28)(H3,20,21,23,24,25,26)

>  <InChI Key>
AELSDQALOKPCDU-UHFFFAOYSA-N

