
 CHEMBL173599

 45 47  0  0  0  0  0  0  0  0999 V2000
    4.1596    4.4158    2.5964 C   0  0  0  0  0
    3.1443    4.2647    1.6098 O   0  0  0  0  0
    3.5881    4.0379    0.3342 C   0  0  0  0  0
    2.6944    4.3916   -0.6764 C   0  0  0  0  0
    3.0440    4.2219   -2.0139 C   0  0  0  0  0
    4.2881    3.6815   -2.3433 C   0  0  0  0  0
    5.1852    3.2946   -1.3391 C   0  0  0  0  0
    4.8223    3.4713   -0.0001 C   0  0  0  0  0
    6.4147    2.7392   -1.7528 N   0  0  0  0  0
    7.4579    2.3168   -0.9583 C   0  0  0  0  0
    7.5208    2.3721    0.2626 O   0  0  0  0  0
    8.4946    1.8298   -1.7244 N   0  0  0  0  0
    9.6784    1.2923   -1.0888 C   0  0  0  0  0
   10.8668    1.4140   -2.0047 C   0  0  0  0  0
   11.5040    0.2800   -2.5206 C   0  0  0  0  0
   12.6098    0.4140   -3.3649 C   0  0  0  0  0
   13.1039    1.6821   -3.7001 C   0  0  0  0  0
   12.4620    2.8165   -3.1866 C   0  0  0  0  0
   11.3546    2.6828   -2.3482 C   0  0  0  0  0
   14.2950    1.8229   -4.6188 C   0  0  0  0  0
   13.9270    1.8003   -6.0598 C   0  0  0  0  0
   14.2937    0.9631   -7.0916 C   0  0  0  0  0
   13.7137    1.3529   -8.2706 N   0  0  0  0  0
   12.9972    2.4111   -7.9717 C   0  0  0  0  0
   13.0912    2.7203   -6.6454 N   0  0  0  0  0
    3.6824    4.7744    3.5137 H   0  0  0  0  0
    4.9021    5.1623    2.2933 H   0  0  0  0  0
    4.6356    3.4558    2.8252 H   0  0  0  0  0
    1.7269    4.8133   -0.4162 H   0  0  0  0  0
    2.3484    4.5116   -2.7963 H   0  0  0  0  0
    4.5397    3.5613   -3.3934 H   0  0  0  0  0
    5.4934    3.1587    0.7888 H   0  0  0  0  0
    6.5804    2.7087   -2.7463 H   0  0  0  0  0
    8.2685    1.4550   -2.6314 H   0  0  0  0  0
    9.4690    0.2452   -0.8428 H   0  0  0  0  0
    9.8844    1.8149   -0.1479 H   0  0  0  0  0
   11.1497   -0.7174   -2.2678 H   0  0  0  0  0
   13.0890   -0.4812   -3.7587 H   0  0  0  0  0
   12.8240    3.8138   -3.4277 H   0  0  0  0  0
   10.8704    3.5743   -1.9543 H   0  0  0  0  0
   15.0105    1.0195   -4.4014 H   0  0  0  0  0
   14.8260    2.7569   -4.3927 H   0  0  0  0  0
   14.9495    0.1027   -7.0491 H   0  0  0  0  0
   12.3971    2.9873   -8.6626 H   0  0  0  0  0
   12.6179    3.4820   -6.1796 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL173599

>  <PubChem CID>
9819139

>  <Formula>
C19H20N4O2

>  <Molecular Weight>
336.395000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC(=C1)NC(=O)NCC2=CC=C(C=C2)CC3=CN=CN3

>  <Isomeric SMILES>
COC1=CC=CC(=C1)NC(=O)NCC2=CC=C(C=C2)CC3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C19H20N4O2/c1-25-18-4-2-3-16(10-18)23-19(24)21-11-15-7-5-14(6-8-15)9-17-12-20-13-22-17/h2-8,10,12-13H,9,11H2,1H3,(H,20,22)(H2,21,23,24)

>  <InChI Key>
BKTSFEJSVUCVCP-UHFFFAOYSA-N

