
 CHEMBL44220

 33 33  0  0  0  0  0  0  0  0999 V2000
    3.3638    5.5703   -0.8755 C   0  0  0  0  0
    2.8993    4.9736    0.3546 N   0  0  0  0  0
    3.4726    4.0951    1.1911 C   0  0  0  0  0
    2.5657    3.5118    2.4676 S   0  0  0  0  0
    4.7360    3.6595    1.0617 N   0  0  0  0  0
    5.7884    4.0665    0.1524 C   0  0  0  0  0
    7.0700    3.2634    0.3638 C   0  0  0  0  0
    8.1427    3.7097   -0.6300 C   0  0  0  0  0
    9.4185    2.8701   -0.5186 C   0  0  0  0  0
   10.5169    3.3329   -1.4820 C   0  0  0  0  0
   10.1455    3.1445   -2.9104 C   0  0  0  0  0
    9.6249    4.0098   -3.8497 C   0  0  0  0  0
    9.4179    3.3711   -5.0447 N   0  0  0  0  0
    9.8168    2.1363   -4.8501 C   0  0  0  0  0
   10.2732    1.9506   -3.5758 N   0  0  0  0  0
    2.5760    6.2259   -1.2574 H   0  0  0  0  0
    3.5633    4.7868   -1.6089 H   0  0  0  0  0
    4.2592    6.1648   -0.6875 H   0  0  0  0  0
    1.9358    5.1723    0.6011 H   0  0  0  0  0
    5.0033    3.0256    1.8066 H   0  0  0  0  0
    5.9790    5.1323    0.3143 H   0  0  0  0  0
    5.4334    3.9190   -0.8705 H   0  0  0  0  0
    6.8603    2.1946    0.2338 H   0  0  0  0  0
    7.4309    3.3942    1.3910 H   0  0  0  0  0
    8.3823    4.7667   -0.4591 H   0  0  0  0  0
    7.7332    3.6316   -1.6436 H   0  0  0  0  0
    9.1813    1.8145   -0.6993 H   0  0  0  0  0
    9.8036    2.9394    0.5060 H   0  0  0  0  0
   11.4349    2.7707   -1.2717 H   0  0  0  0  0
   10.7503    4.3887   -1.2982 H   0  0  0  0  0
    9.3754    5.0556   -3.7241 H   0  0  0  0  0
    9.7998    1.3416   -5.5841 H   0  0  0  0  0
   10.6307    1.0845   -3.1971 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL44220

>  <PubChem CID>
5250783

>  <Formula>
C10H18N4S

>  <Molecular Weight>
226.342000

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

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CNC(=S)NCCCCCC1=CN=CN1

>  <Isomeric SMILES>
CNC(=S)NCCCCCC1=CN=CN1

>  <InChI Std. ID>
InChI=1S/C10H18N4S/c1-11-10(15)13-6-4-2-3-5-9-7-12-8-14-9/h7-8H,2-6H2,1H3,(H,12,14)(H2,11,13,15)

>  <InChI Key>
BHXVXFKQYAHZKJ-UHFFFAOYSA-N

