
 CHEMBL293879

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.7013    1.3118    2.6266 C   0  0  0  0  0
    2.5063    0.5533    1.5890 C   0  0  0  0  0
    3.1362    1.4720    0.6831 O   0  0  0  0  0
    4.3659    1.9292    1.0670 C   0  0  0  0  0
    4.9196    1.6331    2.1178 O   0  0  0  0  0
    4.9090    2.8747   -0.0088 C   0  0  0  0  0
    6.3861    2.9713    0.0224 N   0  0  0  0  0
    7.0480    1.7127   -0.3923 C   0  0  0  0  0
    6.9693    1.3900   -1.9023 C   0  0  0  0  0
    7.4543    2.5235   -2.7137 N   0  0  0  0  0
    6.7859    3.7941   -2.3589 C   0  0  0  0  0
    6.8757    4.0659   -0.8430 C   0  0  0  0  0
    7.7241    2.2971   -4.0671 C   0  0  0  0  0
    7.0350    2.9882   -4.9569 N   0  0  0  0  0
    7.3142    2.7363   -6.3105 C   0  0  0  0  0
    8.2353    1.8353   -6.7523 C   0  0  0  0  0
    8.9732    1.1202   -5.8430 N   0  0  0  0  0
    8.7528    1.3403   -4.4979 C   0  0  0  0  0
    9.6738    0.5797   -3.7994 C   0  0  0  0  0
   10.4226   -0.1648   -4.7444 C   0  0  0  0  0
    9.9649    0.1835   -5.9972 C   0  0  0  0  0
    8.3757    1.7290   -8.4169 S   0  0  0  0  0
    7.1581    2.9407   -8.6068 C   0  0  0  0  0
    6.6738    3.3910   -7.3890 C   0  0  0  0  0
    1.1828    0.6200    3.2963 H   0  0  0  0  0
    0.9607    1.9560    2.1418 H   0  0  0  0  0
    2.3458    1.9624    3.2261 H   0  0  0  0  0
    1.8388   -0.0768    0.9925 H   0  0  0  0  0
    3.2399   -0.1125    2.0580 H   0  0  0  0  0
    4.4675    3.8554    0.2051 H   0  0  0  0  0
    4.5504    2.5438   -0.9893 H   0  0  0  0  0
    6.6608    0.8623    0.1805 H   0  0  0  0  0
    8.1073    1.7915   -0.1128 H   0  0  0  0  0
    7.5577    0.4867   -2.0854 H   0  0  0  0  0
    5.9373    1.1547   -2.1887 H   0  0  0  0  0
    7.2725    4.6273   -2.8806 H   0  0  0  0  0
    5.7366    3.7671   -2.6774 H   0  0  0  0  0
    7.9279    4.2470   -0.5854 H   0  0  0  0  0
    6.3508    4.9990   -0.6045 H   0  0  0  0  0
    9.7992    0.5633   -2.7250 H   0  0  0  0  0
   11.2198   -0.8670   -4.5360 H   0  0  0  0  0
   10.2791   -0.1439   -6.9789 H   0  0  0  0  0
    6.8635    3.2593   -9.5971 H   0  0  0  0  0
    5.9081    4.1490   -7.2862 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
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 24  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL293879

>  <PubChem CID>
10569470

>  <Formula>
C17H20N4O2S

>  <Molecular Weight>
344.433000

>  <IUPAC Name>


>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)CN1CCN(CC1)C2=NC3=C(N4C2=CC=C4)SC=C3

>  <Isomeric SMILES>
CCOC(=O)CN1CCN(CC1)C2=NC3=C(N4C2=CC=C4)SC=C3

>  <InChI Std. ID>
InChI=1S/C17H20N4O2S/c1-2-23-15(22)12-19-7-9-20(10-8-19)16-14-4-3-6-21(14)17-13(18-16)5-11-24-17/h3-6,11H,2,7-10,12H2,1H3

>  <InChI Key>
PQWUNHKJEXFYJI-UHFFFAOYSA-N

