
 CHEMBL516480

 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.0811   -5.0909    6.1006 C   0  0  0  0  0
    1.0784   -4.6611    5.2099 C   0  0  0  0  0
    0.9016   -5.1598    3.7764 C   0  0  0  0  0
   -0.4477   -4.7667    3.1610 C   0  0  0  0  0
   -1.6173   -5.1165    4.0969 C   0  0  0  0  0
   -1.4191   -4.6329    5.5329 C   0  0  0  0  0
   -0.4824   -3.3471    2.8594 N   0  0  0  0  0
    0.1488   -2.6647    1.8597 C   0  0  0  0  0
    0.6438   -2.9549    0.7221 N   0  0  0  0  0
    0.5888   -4.3197    0.2254 C   0  0  0  0  0
    1.3253   -4.5002   -1.0824 C   0  0  0  0  0
    2.7003   -4.2375   -1.1617 C   0  0  0  0  0
    3.4084   -4.5046   -2.3353 C   0  0  0  0  0
    2.7477   -5.0322   -3.4431 C   0  0  0  0  0
    1.3785   -5.2836   -3.3818 C   0  0  0  0  0
    0.6700   -5.0194   -2.2077 C   0  0  0  0  0
    0.2453   -0.9615    2.3266 S   0  0  0  0  0
   -0.3783   -0.1716    0.8041 C   0  0  0  0  0
   -1.7606   -0.6367    0.3181 C   0  0  0  0  0
   -2.0642    0.0228   -1.0518 C   0  0  0  0  0
   -3.8875    0.0523   -1.1996 S   0  0  0  0  0
   -4.0617   -0.1551    0.5081 C   0  0  0  0  0
   -5.1758   -0.3698    1.1372 N   0  0  0  0  0
   -4.6975   -0.6120    2.5324 C   0  0  0  0  0
   -3.1763   -0.8583    2.4394 C   0  0  0  0  0
   -2.8704   -0.2127    1.1806 N   0  0  0  0  0
   -0.0807   -6.1835    6.1994 H   0  0  0  0  0
    0.0535   -4.6796    7.1071 H   0  0  0  0  0
    2.0177   -5.0516    5.6182 H   0  0  0  0  0
    1.1618   -3.5677    5.2158 H   0  0  0  0  0
    1.7326   -4.7868    3.1667 H   0  0  0  0  0
    0.9799   -6.2547    3.7763 H   0  0  0  0  0
   -0.6140   -5.3400    2.2459 H   0  0  0  0  0
   -2.5548   -4.7047    3.7027 H   0  0  0  0  0
   -1.7358   -6.2078    4.1132 H   0  0  0  0  0
   -1.4792   -3.5389    5.5713 H   0  0  0  0  0
   -2.2329   -5.0132    6.1609 H   0  0  0  0  0
   -0.5692   -2.7622    3.6862 H   0  0  0  0  0
   -0.4576   -4.6197    0.0945 H   0  0  0  0  0
    1.0632   -5.0146    0.9251 H   0  0  0  0  0
    3.2266   -3.8355   -0.2979 H   0  0  0  0  0
    4.4763   -4.3090   -2.3812 H   0  0  0  0  0
    3.3007   -5.2497   -4.3534 H   0  0  0  0  0
    0.8633   -5.6956   -4.2455 H   0  0  0  0  0
   -0.3948   -5.2374   -2.1735 H   0  0  0  0  0
    0.3666   -0.3316    0.0164 H   0  0  0  0  0
   -0.4005    0.9063    1.0032 H   0  0  0  0  0
   -1.7918   -1.7256    0.1870 H   0  0  0  0  0
   -1.6097   -0.5290   -1.8791 H   0  0  0  0  0
   -1.7152    1.0608   -1.0827 H   0  0  0  0  0
   -4.9202    0.2708    3.1424 H   0  0  0  0  0
   -5.2092   -1.4766    2.9670 H   0  0  0  0  0
   -2.6484   -0.4133    3.2870 H   0  0  0  0  0
   -2.9753   -1.9340    2.3960 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8 17  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 22 26  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL516480

>  <PubChem CID>
44563689

>  <Formula>
C20H28N4S2

>  <Molecular Weight>
388.592000

>  <IUPAC Name>
2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N'-benzyl-N-cyclohexylcarbamimidothioate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(CC1)NC(=NCC2=CC=CC=C2)SCC3CSC4=NCCN34

>  <Isomeric SMILES>
C1CCC(CC1)NC(=NCC2=CC=CC=C2)SCC3CSC4=NCCN34

>  <InChI Std. ID>
InChI=1S/C20H28N4S2/c1-3-7-16(8-4-1)13-22-19(23-17-9-5-2-6-10-17)25-14-18-15-26-20-21-11-12-24(18)20/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H,22,23)

>  <InChI Key>
CPWWACHCEOQBSF-UHFFFAOYSA-N

