
 CHEMBL174609

 31 32  0  0  0  0  0  0  0  0999 V2000
   -0.5725    0.8184    0.9161 C   0  0  0  0  0
    0.8168    0.9224    0.8346 C   0  0  0  0  0
    1.5338    0.1797   -0.1133 C   0  0  0  0  0
    0.8366   -0.6847   -0.9672 C   0  0  0  0  0
   -0.5539   -0.7911   -0.8849 C   0  0  0  0  0
   -1.2703   -0.0438    0.0603 C   0  0  0  0  0
   -2.7791   -0.1264    0.1231 C   0  0  0  0  0
   -3.4866    0.8521   -0.7523 C   0  0  0  0  0
   -4.8330    1.0906   -0.9350 C   0  0  0  0  0
   -5.0379    2.0915   -1.8483 N   0  0  0  0  0
   -3.8382    2.4684   -2.2236 C   0  0  0  0  0
   -2.8665    1.7505   -1.5889 N   0  0  0  0  0
    3.0351    0.2780   -0.1665 C   0  0  0  0  0
    3.6344   -0.6354    0.7761 N   0  0  0  0  0
    4.9228   -0.4608    1.1775 C   0  0  0  0  0
    5.6385    0.4840    0.8844 O   0  0  0  0  0
    5.3539   -1.4689    1.9728 N   0  0  0  0  0
   -1.1074    1.4133    1.6537 H   0  0  0  0  0
    1.3434    1.5861    1.5184 H   0  0  0  0  0
    1.3724   -1.2812   -1.7030 H   0  0  0  0  0
   -1.0775   -1.4620   -1.5633 H   0  0  0  0  0
   -3.1023    0.0203    1.1619 H   0  0  0  0  0
   -3.0941   -1.1432   -0.1444 H   0  0  0  0  0
   -5.6666    0.5928   -0.4563 H   0  0  0  0  0
   -3.6123    3.2453   -2.9415 H   0  0  0  0  0
   -1.8686    1.8628   -1.7129 H   0  0  0  0  0
    3.3595    1.3037    0.0460 H   0  0  0  0  0
    3.4074    0.0277   -1.1668 H   0  0  0  0  0
    3.3113   -1.5915    0.7538 H   0  0  0  0  0
    4.6758   -1.8796    2.5967 H   0  0  0  0  0
    6.2617   -1.2928    2.3840 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  2  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 30  1  0  0  0
 17 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL174609

>  <PubChem CID>
44385178

>  <Formula>
C12H14N4O

>  <Molecular Weight>
230.271000

>  <IUPAC Name>
[4-(1H-imidazol-5-ylmethyl)phenyl]methylurea

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC(=CC=C1CC2=CN=CN2)CNC(=O)N

>  <Isomeric SMILES>
C1=CC(=CC=C1CC2=CN=CN2)CNC(=O)N

>  <InChI Std. ID>
InChI=1S/C12H14N4O/c13-12(17)15-6-10-3-1-9(2-4-10)5-11-7-14-8-16-11/h1-4,7-8H,5-6H2,(H,14,16)(H3,13,15,17)

>  <InChI Key>
BHASBYUOUKIUOB-UHFFFAOYSA-N

