
 CHEMBL469593

 46 49  0  0  0  0  0  0  0  0999 V2000
   14.7760   10.1436    3.6146 C   0  0  0  0  0
   13.3133    9.8800    3.4973 C   0  0  0  0  0
   12.3452   10.7221    4.0208 C   0  0  0  0  0
   10.7456   10.1810    3.7435 S   0  0  0  0  0
   11.2922    8.7976    2.9097 C   0  0  0  0  0
   12.6775    8.7696    2.8584 C   0  0  0  0  0
   13.2355    7.6518    2.1870 N   0  0  0  0  0
   14.5336    7.2892    1.9375 C   0  0  0  0  0
   14.5222    6.0919    1.2498 C   0  0  0  0  0
   13.1687    5.7169    1.0701 C   0  0  0  0  0
   12.3922    6.6981    1.6525 C   0  0  0  0  0
   10.9676    6.8794    1.7873 C   0  0  0  0  0
   10.4127    7.8872    2.3920 N   0  0  0  0  0
   10.2740    5.8673    1.2037 O   0  0  0  0  0
    8.8384    5.9383    1.2470 C   0  0  0  0  0
    8.3179    5.3078    2.5359 C   0  0  0  0  0
    6.7923    5.4156    2.6170 C   0  0  0  0  0
    6.2111    4.7397    3.7932 N   0  0  0  0  0
    4.7425    4.7039    3.6619 C   0  0  0  0  0
    4.0795    3.9865    4.8382 C   0  0  0  0  0
    4.4760    4.6211    6.1640 C   0  0  0  0  0
    5.9920    4.7023    6.2714 C   0  0  0  0  0
    6.6030    5.3973    5.0524 C   0  0  0  0  0
   14.9711   11.0648    4.1743 H   0  0  0  0  0
   15.2263   10.2583    2.6237 H   0  0  0  0  0
   15.2738    9.3257    4.1447 H   0  0  0  0  0
   12.4990   11.6457    4.5631 H   0  0  0  0  0
   15.3675    7.8928    2.2593 H   0  0  0  0  0
   15.3965    5.5488    0.9137 H   0  0  0  0  0
   12.7972    4.8304    0.5704 H   0  0  0  0  0
    8.4691    5.3790    0.3804 H   0  0  0  0  0
    8.4920    6.9716    1.1265 H   0  0  0  0  0
    8.7953    5.8003    3.3891 H   0  0  0  0  0
    8.6319    4.2571    2.5764 H   0  0  0  0  0
    6.3844    4.9509    1.7095 H   0  0  0  0  0
    6.4931    6.4717    2.5941 H   0  0  0  0  0
    4.4668    4.1692    2.7446 H   0  0  0  0  0
    4.3366    5.7211    3.5797 H   0  0  0  0  0
    2.9899    4.0192    4.7247 H   0  0  0  0  0
    4.3700    2.9283    4.8358 H   0  0  0  0  0
    4.0477    5.6286    6.2329 H   0  0  0  0  0
    4.0689    4.0394    6.9981 H   0  0  0  0  0
    6.2692    5.2448    7.1823 H   0  0  0  0  0
    6.4073    3.6906    6.3633 H   0  0  0  0  0
    6.3063    6.4543    5.0460 H   0  0  0  0  0
    7.6899    5.3634    5.1797 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL469593

>  <PubChem CID>
44592186

>  <Formula>
C18H23N3OS

>  <Molecular Weight>
329.462000

>  <IUPAC Name>


>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CSC2=C1N3C=CC=C3C(=N2)OCCCN4CCCCC4

>  <Isomeric SMILES>
CC1=CSC2=C1N3C=CC=C3C(=N2)OCCCN4CCCCC4

>  <InChI Std. ID>
InChI=1S/C18H23N3OS/c1-14-13-23-18-16(14)21-11-5-7-15(21)17(19-18)22-12-6-10-20-8-3-2-4-9-20/h5,7,11,13H,2-4,6,8-10,12H2,1H3

>  <InChI Key>
CEQAFGRUCFGESC-UHFFFAOYSA-N

