
 CHEMBL147889

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.5909    6.2282   -6.7205 C   0  0  0  0  0
    4.5093    4.9004   -6.0727 C   0  0  0  0  0
    5.1908    4.3314   -5.0102 C   0  0  0  0  0
    4.7404    3.0444   -4.7936 N   0  0  0  0  0
    3.8018    2.8408   -5.6868 C   0  0  0  0  0
    3.6252    3.9338   -6.4834 N   0  0  0  0  0
    6.2633    4.9051   -4.1479 C   0  0  0  0  0
    5.5903    5.9052   -2.7773 S   0  0  0  0  0
    4.7125    4.5757   -1.8681 C   0  0  0  0  0
    4.1454    5.0827   -0.5418 C   0  0  0  0  0
    5.1877    5.5177    0.3708 N   0  0  0  0  0
    5.3251    5.0053    1.6309 C   0  0  0  0  0
    4.6088    4.1385    2.1088 O   0  0  0  0  0
    6.3845    5.5808    2.2883 N   0  0  0  0  0
    6.7702    5.0835    3.5844 C   0  0  0  0  0
    5.3578    6.8543   -6.2550 H   0  0  0  0  0
    3.6334    6.7530   -6.6431 H   0  0  0  0  0
    4.8414    6.1217   -7.7810 H   0  0  0  0  0
    3.2221    1.9348   -5.8033 H   0  0  0  0  0
    2.9579    4.0122   -7.2383 H   0  0  0  0  0
    6.9167    5.5490   -4.7460 H   0  0  0  0  0
    6.8924    4.1098   -3.7345 H   0  0  0  0  0
    5.4134    3.7549   -1.6831 H   0  0  0  0  0
    3.8864    4.2079   -2.4827 H   0  0  0  0  0
    3.5549    4.2849   -0.0789 H   0  0  0  0  0
    3.4741    5.9342   -0.7009 H   0  0  0  0  0
    5.6526    6.3872    0.1559 H   0  0  0  0  0
    7.1189    5.9283    1.6908 H   0  0  0  0  0
    7.1447    4.0616    3.4775 H   0  0  0  0  0
    5.9061    5.0854    4.2545 H   0  0  0  0  0
    7.5561    5.7275    3.9855 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  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 29  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL147889

>  <PubChem CID>
12788985

>  <Formula>
C9H16N4OS

>  <Molecular Weight>
228.314000

>  <IUPAC Name>
1-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea

>  <XlogP>
-0.100

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(N=CN1)CSCCNC(=O)NC

>  <Isomeric SMILES>
CC1=C(N=CN1)CSCCNC(=O)NC

>  <InChI Std. ID>
InChI=1S/C9H16N4OS/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14)

>  <InChI Key>
FNNGFNABSUBQOZ-UHFFFAOYSA-N

