
 CHEMBL500336

 40 43  0  0  0  0  0  0  0  0999 V2000
    5.5254   -4.4064    3.1806 C   0  0  0  0  0
    6.3481   -3.6950    2.1121 C   0  0  0  0  0
    5.6458   -3.7393    0.7573 C   0  0  0  0  0
    4.2913   -3.1850    0.8296 N   0  0  0  0  0
    3.4622   -3.9279    1.7894 C   0  0  0  0  0
    4.0909   -3.8851    3.1933 C   0  0  0  0  0
    2.0419   -3.3475    1.8369 C   0  0  0  0  0
    1.3084   -3.4094    0.4984 C   0  0  0  0  0
   -0.0377   -2.9593    0.7366 O   0  0  0  0  0
   -0.8608   -2.8949   -0.3415 C   0  0  0  0  0
   -0.4913   -3.2023   -1.5522 N   0  0  0  0  0
   -1.5154   -3.0570   -2.5151 C   0  0  0  0  0
   -2.7879   -2.6445   -2.2335 C   0  0  0  0  0
   -3.1413   -2.3337   -0.9397 N   0  0  0  0  0
   -2.1808   -2.4483    0.0413 C   0  0  0  0  0
   -2.7514   -2.0819    1.2440 C   0  0  0  0  0
   -4.1018   -1.7390    0.9803 C   0  0  0  0  0
   -4.3154   -1.9049   -0.3734 C   0  0  0  0  0
   -3.8080   -2.5578   -3.5587 S   0  0  0  0  0
   -2.5270   -3.0848   -4.5922 C   0  0  0  0  0
   -1.3513   -3.3172   -3.8957 C   0  0  0  0  0
    5.5194   -5.4847    2.9802 H   0  0  0  0  0
    5.9849   -4.2645    4.1651 H   0  0  0  0  0
    7.3367   -4.1614    2.0346 H   0  0  0  0  0
    6.5090   -2.6510    2.4099 H   0  0  0  0  0
    6.2249   -3.1620    0.0282 H   0  0  0  0  0
    5.6069   -4.7688    0.3811 H   0  0  0  0  0
    4.3511   -2.2083    1.1213 H   0  0  0  0  0
    3.3908   -4.9738    1.4620 H   0  0  0  0  0
    4.0861   -2.8557    3.5760 H   0  0  0  0  0
    3.4947   -4.4851    3.8912 H   0  0  0  0  0
    2.0601   -2.3063    2.1859 H   0  0  0  0  0
    1.4512   -3.8927    2.5850 H   0  0  0  0  0
    1.2837   -4.4387    0.1239 H   0  0  0  0  0
    1.7871   -2.7535   -0.2367 H   0  0  0  0  0
   -2.2490   -2.0650    2.2032 H   0  0  0  0  0
   -4.8397   -1.4070    1.6999 H   0  0  0  0  0
   -5.2037   -1.7514   -0.9709 H   0  0  0  0  0
   -2.7031   -3.1958   -5.6533 H   0  0  0  0  0
   -0.4322   -3.6514   -4.3593 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 29  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 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 21  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL500336

>  <PubChem CID>
44592039

>  <Formula>
C16H19N3OS

>  <Molecular Weight>
301.408000

>  <IUPAC Name>


>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCNC(C1)CCOC2=NC3=C(N4C2=CC=C4)SC=C3

>  <Isomeric SMILES>
C1CCNC(C1)CCOC2=NC3=C(N4C2=CC=C4)SC=C3

>  <InChI Std. ID>
InChI=1S/C16H19N3OS/c1-2-8-17-12(4-1)6-10-20-15-14-5-3-9-19(14)16-13(18-15)7-11-21-16/h3,5,7,9,11-12,17H,1-2,4,6,8,10H2

>  <InChI Key>
DAKJEJKRHITXAV-UHFFFAOYSA-N

