
 CHEMBL1092868

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.7978   -0.3614    1.6951 C   0  0  0  0  0
    4.1416    0.1019    1.1451 S   0  0  0  0  0
    4.3280    1.8379    0.9596 C   0  0  0  0  0
    5.5006    2.3797    1.1044 N   0  0  0  0  0
    5.5795    3.7240    0.9531 C   0  0  0  0  0
    6.5917    4.5572    1.0275 N   0  0  0  0  0
    6.0183    5.7921    0.7873 C   0  0  0  0  0
    4.6921    5.7632    0.5607 N   0  0  0  0  0
    4.4613    4.4465    0.6702 N   0  0  0  0  0
    3.2512    3.8028    0.5238 C   0  0  0  0  0
    3.1581    2.5193    0.6579 N   0  0  0  0  0
    2.2242    4.6723    0.2281 N   0  0  0  0  0
    0.8837    4.4274   -0.0057 C   0  0  0  0  0
    0.1574    5.3850   -0.2529 O   0  0  0  0  0
    0.5151    3.1083    0.0628 N   0  0  0  0  0
   -0.7625    2.5487   -0.1289 C   0  0  0  0  0
   -1.9111    3.2956   -0.3978 C   0  0  0  0  0
   -3.1440    2.6592   -0.5763 C   0  0  0  0  0
   -3.2384    1.2722   -0.4885 C   0  0  0  0  0
   -2.0996    0.5187   -0.2199 C   0  0  0  0  0
   -0.8680    1.1543   -0.0392 C   0  0  0  0  0
    6.8184    7.0521    0.7882 C   0  0  0  0  0
    8.1837    7.1345    0.9921 C   0  0  0  0  0
    8.5276    8.5057    0.9178 C   0  0  0  0  0
    7.3543    9.1784    0.6739 C   0  0  0  0  0
    6.3145    8.3095    0.5899 O   0  0  0  0  0
    5.8290   -1.4409    1.8662 H   0  0  0  0  0
    6.0492    0.1412    2.6334 H   0  0  0  0  0
    6.5440   -0.1148    0.9347 H   0  0  0  0  0
    2.4571    5.6609    0.1587 H   0  0  0  0  0
    1.2650    2.4550    0.2670 H   0  0  0  0  0
   -1.8838    4.3778   -0.4733 H   0  0  0  0  0
   -4.0306    3.2533   -0.7844 H   0  0  0  0  0
   -4.1980    0.7819   -0.6292 H   0  0  0  0  0
   -2.1675   -0.5641   -0.1511 H   0  0  0  0  0
    0.0069    0.5434    0.1687 H   0  0  0  0  0
    8.8451    6.2975    1.1726 H   0  0  0  0  0
    9.5075    8.9482    1.0290 H   0  0  0  0  0
    7.1019   10.2217    0.5404 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  3  1  0  0  0
  3 11  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 18 19  2  0  0  0
 18 33  1  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 20 21  2  0  0  0
 20 35  1  0  0  0
 21 36  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 37  1  0  0  0
 24 25  2  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1092868

>  <PubChem CID>
46885471

>  <Formula>
C16H13N7O2S

>  <Molecular Weight>
367.387000

>  <IUPAC Name>
1-[2-(furan-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-phenylurea

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CSC1=NC2=NC(=NN2C(=N1)NC(=O)NC3=CC=CC=C3)C4=CC=CO4

>  <Isomeric SMILES>
CSC1=NC2=NC(=NN2C(=N1)NC(=O)NC3=CC=CC=C3)C4=CC=CO4

>  <InChI Std. ID>
InChI=1S/C16H13N7O2S/c1-26-16-20-13-18-12(11-8-5-9-25-11)22-23(13)14(21-16)19-15(24)17-10-6-3-2-4-7-10/h2-9H,1H3,(H2,17,18,19,20,21,22,24)

>  <InChI Key>
AIUWWXNDBNYFMD-UHFFFAOYSA-N

