
 CHEMBL176807

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.9325   -6.2559   -3.3423 C   0  0  0  0  0
    2.1823   -5.6535   -3.2046 C   0  0  0  0  0
    2.3284   -4.5226   -2.3970 C   0  0  0  0  0
    1.1833   -4.0449   -1.7642 C   0  0  0  0  0
   -0.0467   -4.6109   -1.8840 N   0  0  0  0  0
   -0.1419   -5.7035   -2.6674 C   0  0  0  0  0
    3.6123   -3.9475   -2.2946 N   0  0  0  0  0
    3.9815   -2.9027   -1.4791 C   0  0  0  0  0
    3.2724   -2.3366   -0.6585 O   0  0  0  0  0
    5.3017   -2.5566   -1.6799 N   0  0  0  0  0
    5.8369   -1.4290   -0.9481 C   0  0  0  0  0
    7.3135   -1.2497   -1.1927 C   0  0  0  0  0
    7.8114   -0.0315   -1.6695 C   0  0  0  0  0
    9.1859    0.1611   -1.8334 C   0  0  0  0  0
   10.0926   -0.8690   -1.5378 C   0  0  0  0  0
    9.5917   -2.0919   -1.0709 C   0  0  0  0  0
    8.2179   -2.2769   -0.8929 C   0  0  0  0  0
   11.5826   -0.6525   -1.6809 C   0  0  0  0  0
   12.0760   -0.4772   -3.0783 C   0  0  0  0  0
   13.3345   -0.1644   -3.5513 C   0  0  0  0  0
   13.3432   -0.0856   -4.9190 N   0  0  0  0  0
   12.1124   -0.3509   -5.2879 C   0  0  0  0  0
   11.3124   -0.6118   -4.2131 N   0  0  0  0  0
    0.8001   -7.1359   -3.9616 H   0  0  0  0  0
    3.0308   -6.0798   -3.7313 H   0  0  0  0  0
    1.1930   -3.1689   -1.1242 H   0  0  0  0  0
   -1.1355   -6.1360   -2.7408 H   0  0  0  0  0
    4.3634   -4.4165   -2.7767 H   0  0  0  0  0
    5.6530   -2.6817   -2.6164 H   0  0  0  0  0
    5.6547   -1.5730    0.1235 H   0  0  0  0  0
    5.2774   -0.5386   -1.2590 H   0  0  0  0  0
    7.1346    0.7921   -1.8958 H   0  0  0  0  0
    9.5513    1.1268   -2.1797 H   0  0  0  0  0
   10.2709   -2.9038   -0.8169 H   0  0  0  0  0
    7.8557   -3.2238   -0.4973 H   0  0  0  0  0
   12.1215   -1.4954   -1.2297 H   0  0  0  0  0
   11.8566    0.2300   -1.0879 H   0  0  0  0  0
   14.2348    0.0128   -2.9759 H   0  0  0  0  0
   11.7458   -0.3694   -6.3054 H   0  0  0  0  0
   10.3284   -0.8426   -4.2488 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
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 22 39  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL176807

>  <PubChem CID>
44385291

>  <Formula>
C17H17N5O

>  <Molecular Weight>
307.357000

>  <IUPAC Name>
1-[[4-(1H-imidazol-5-ylmethyl)phenyl]methyl]-3-pyridin-3-ylurea

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CN=C1)NC(=O)NCC2=CC=C(C=C2)CC3=CN=CN3

>  <Isomeric SMILES>
C1=CC(=CN=C1)NC(=O)NCC2=CC=C(C=C2)CC3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C17H17N5O/c23-17(22-15-2-1-7-18-10-15)20-9-14-5-3-13(4-6-14)8-16-11-19-12-21-16/h1-7,10-12H,8-9H2,(H,19,21)(H2,20,22,23)

>  <InChI Key>
CQXUMDKFHPMKDN-UHFFFAOYSA-N

