
 BDBM50201676

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.4194    1.1726   -0.1180 C   0  0  0  0  0
    1.4759    1.9674    0.5916 C   0  0  0  0  0
    2.2818    2.9227   -0.0532 C   0  0  0  0  0
    3.2274    3.6207    0.6941 C   0  0  0  0  0
    3.3370    3.3492    2.0480 C   0  0  0  0  0
    2.5791    2.4453    2.6997 N   0  0  0  0  0
    1.6698    1.7794    1.9582 C   0  0  0  0  0
    2.0849    3.1468   -1.4299 N   0  0  0  0  0
    2.6473    4.0822   -2.2532 C   0  0  0  0  0
    3.5148    4.8949   -1.9433 O   0  0  0  0  0
    2.1455    4.1416   -3.5313 N   0  0  0  0  0
    1.1855    3.3081   -4.0536 C   0  0  0  0  0
    0.6782    2.2382   -3.4686 N   0  0  0  0  0
   -0.2041    1.7261   -4.3645 C   0  0  0  0  0
   -0.2818    2.4826   -5.4993 C   0  0  0  0  0
    0.6118    3.4976   -5.2916 N   0  0  0  0  0
    0.8494    4.5887   -6.2030 C   0  0  0  0  0
   -0.9140    0.6166   -4.1663 O   0  0  0  0  0
   -0.3319    1.8400   -0.5533 H   0  0  0  0  0
   -0.1034    0.4937    0.5640 H   0  0  0  0  0
    0.8679    0.5614   -0.9079 H   0  0  0  0  0
    3.8833    4.3642    0.2594 H   0  0  0  0  0
    4.0634    3.8734    2.6622 H   0  0  0  0  0
    1.0732    1.0642    2.5190 H   0  0  0  0  0
    1.4015    2.5625   -1.9021 H   0  0  0  0  0
    2.5307    4.8918   -4.0854 H   0  0  0  0  0
   -0.8750    2.3838   -6.3970 H   0  0  0  0  0
    0.0476    4.6222   -6.9457 H   0  0  0  0  0
    1.8105    4.4221   -6.6947 H   0  0  0  0  0
    0.8581    5.5264   -5.6417 H   0  0  0  0  0
   -0.6385    0.2619   -3.3050 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  2  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 16 17  1  0  0  0
 17 28  1  0  0  0
 17 29  1  0  0  0
 17 30  1  0  0  0
 18 31  1  0  0  0
M  END

>  <Chemical Name>
BDBM50201676

>  <PubChem CID>
91936101

>  <Formula>
C11H13N5O2

>  <Molecular Weight>
247.258000

>  <IUPAC Name>
1-(4-hydroxy-1-methylimidazol-2-yl)-3-(3-methylpyridin-4-yl)urea

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=CN=C1)NC(=O)NC2=NC(=CN2C)O

>  <Isomeric SMILES>
CC1=C(C=CN=C1)NC(=O)NC2=NC(=CN2C)O

>  <InChI Std. ID>
InChI=1S/C11H13N5O2/c1-7-5-12-4-3-8(7)13-11(18)15-10-14-9(17)6-16(10)2/h3-6,17H,1-2H3,(H2,12,13,14,15,18)

>  <InChI Key>
ACFVCICQJNUBAB-UHFFFAOYSA-N

