
 CHEMBL73370

 36 36  0  0  0  0  0  0  0  0999 V2000
    5.3073   -0.4119    0.5882 C   0  0  0  0  0
    4.9054    0.4616   -0.4883 N   0  0  0  0  0
    4.8238    1.8003   -0.5345 C   0  0  0  0  0
    3.9178    2.4928   -1.7556 S   0  0  0  0  0
    5.4304    2.6159    0.3419 N   0  0  0  0  0
    6.5121    2.3906    1.2860 C   0  0  0  0  0
    7.8776    2.2890    0.6043 C   0  0  0  0  0
    8.3459    3.6322    0.0309 C   0  0  0  0  0
    9.7514    3.5240   -0.5664 C   0  0  0  0  0
   10.2388    4.8689   -1.1138 C   0  0  0  0  0
   11.6352    4.7412   -1.7291 C   0  0  0  0  0
   12.1395    6.0352   -2.2618 C   0  0  0  0  0
   13.1816    6.8503   -1.8709 C   0  0  0  0  0
   13.2844    7.9433   -2.6920 N   0  0  0  0  0
   12.3251    7.8042   -3.5763 C   0  0  0  0  0
   11.6054    6.6640   -3.3596 N   0  0  0  0  0
    5.0130   -1.4325    0.3291 H   0  0  0  0  0
    4.8040   -0.1136    1.5110 H   0  0  0  0  0
    6.3918   -0.3770    0.7042 H   0  0  0  0  0
    4.3681    0.0200   -1.2262 H   0  0  0  0  0
    5.2490    3.5912    0.1316 H   0  0  0  0  0
    6.3119    1.4964    1.8756 H   0  0  0  0  0
    6.5012    3.2339    1.9856 H   0  0  0  0  0
    7.8504    1.5375   -0.1936 H   0  0  0  0  0
    8.6088    1.9460    1.3462 H   0  0  0  0  0
    8.3452    4.3891    0.8246 H   0  0  0  0  0
    7.6464    3.9725   -0.7418 H   0  0  0  0  0
    9.7495    2.7789   -1.3711 H   0  0  0  0  0
   10.4499    3.1692    0.2013 H   0  0  0  0  0
   10.2547    5.6122   -0.3064 H   0  0  0  0  0
    9.5295    5.2352   -1.8666 H   0  0  0  0  0
   11.6199    4.0011   -2.5386 H   0  0  0  0  0
   12.3345    4.3655   -0.9718 H   0  0  0  0  0
   13.8676    6.7041   -1.0472 H   0  0  0  0  0
   12.1061    8.4857   -4.3874 H   0  0  0  0  0
   10.8210    6.3467   -3.9123 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL73370

>  <PubChem CID>
10014535

>  <Formula>
C11H20N4S

>  <Molecular Weight>
240.369000

>  <IUPAC Name>
1-[6-(1H-imidazol-5-yl)hexyl]-3-methylthiourea

>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CNC(=S)NCCCCCCC1=CN=CN1

>  <Isomeric SMILES>
CNC(=S)NCCCCCCC1=CN=CN1

>  <InChI Std. ID>
InChI=1S/C11H20N4S/c1-12-11(16)14-7-5-3-2-4-6-10-8-13-9-15-10/h8-9H,2-7H2,1H3,(H,13,15)(H2,12,14,16)

>  <InChI Key>
CHFPBLWKOSOSCC-UHFFFAOYSA-N

