
 CHEMBL65736

 42 46  0  0  0  0  0  0  0  0999 V2000
   -0.8029   -0.3384    2.1603 C   0  0  0  0  0
   -0.1813    0.9874    1.8273 C   0  0  0  0  0
    0.6923   -0.2345    1.9837 C   0  0  0  0  0
    1.3468   -0.8642    0.7880 C   0  0  0  0  0
    2.8012   -0.6659    0.8137 N   0  0  0  0  0
    3.4542   -1.4164   -0.2849 C   0  0  0  0  0
    3.2455   -0.8293   -1.7005 C   0  0  0  0  0
    3.6396    0.5929   -1.7509 N   0  0  0  0  0
    2.9831    1.3893   -0.6901 C   0  0  0  0  0
    3.2032    0.7545    0.6974 C   0  0  0  0  0
    3.7751    1.1911   -3.0078 C   0  0  0  0  0
    2.9819    2.2060   -3.2979 N   0  0  0  0  0
    3.1232    2.7778   -4.5735 C   0  0  0  0  0
    4.0174    2.3581   -5.5107 C   0  0  0  0  0
    4.8656    1.3192   -5.2200 N   0  0  0  0  0
    4.7779    0.7263   -3.9762 C   0  0  0  0  0
    5.7808   -0.2238   -3.9004 C   0  0  0  0  0
    6.4488   -0.2451   -5.1501 C   0  0  0  0  0
    5.8603    0.7136   -5.9469 C   0  0  0  0  0
    3.9805    3.2094   -6.9516 S   0  0  0  0  0
    2.7097    4.2088   -6.3394 C   0  0  0  0  0
    2.3485    3.8628   -5.0470 C   0  0  0  0  0
   -1.1829   -0.4818    3.1660 H   0  0  0  0  0
   -1.3837   -0.8382    1.3937 H   0  0  0  0  0
   -0.1417    1.7410    2.6055 H   0  0  0  0  0
   -0.3533    1.3873    0.8343 H   0  0  0  0  0
    1.2867   -0.3398    2.8855 H   0  0  0  0  0
    0.8907   -0.5009   -0.1399 H   0  0  0  0  0
    1.1389   -1.9403    0.8429 H   0  0  0  0  0
    3.1283   -2.4638   -0.2705 H   0  0  0  0  0
    4.5323   -1.4418   -0.0762 H   0  0  0  0  0
    3.8297   -1.4289   -2.4044 H   0  0  0  0  0
    2.1957   -0.9252   -2.0031 H   0  0  0  0  0
    3.4113    2.3992   -0.6706 H   0  0  0  0  0
    1.9110    1.4849   -0.8997 H   0  0  0  0  0
    4.2745    0.8114    0.9349 H   0  0  0  0  0
    2.7118    1.3652    1.4628 H   0  0  0  0  0
    6.0115   -0.8349   -3.0379 H   0  0  0  0  0
    7.2788   -0.8795   -5.4341 H   0  0  0  0  0
    6.0822    1.0227   -6.9592 H   0  0  0  0  0
    2.2966    4.9948   -6.9565 H   0  0  0  0  0
    1.5741    4.3640   -4.4815 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 22  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL65736

>  <PubChem CID>
10852612

>  <Formula>
C17H20N4S

>  <Molecular Weight>
312.435000

>  <IUPAC Name>


>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC1CN2CCN(CC2)C3=NC4=C(N5C3=CC=C5)SC=C4

>  <Isomeric SMILES>
C1CC1CN2CCN(CC2)C3=NC4=C(N5C3=CC=C5)SC=C4

>  <InChI Std. ID>
InChI=1S/C17H20N4S/c1-2-15-16(18-14-5-11-22-17(14)21(15)6-1)20-9-7-19(8-10-20)12-13-3-4-13/h1-2,5-6,11,13H,3-4,7-10,12H2

>  <InChI Key>
CYUNIDFFVZCUDT-UHFFFAOYSA-N

