
 CHEMBL366977

 41 43  0  0  0  0  0  0  0  0999 V2000
   -2.2653    0.5445    0.4209 C   0  0  0  0  0
   -1.0420    0.2925   -0.2061 C   0  0  0  0  0
   -0.9158   -0.7659   -1.1132 C   0  0  0  0  0
   -2.0276   -1.5820   -1.3616 C   0  0  0  0  0
   -3.2508   -1.3301   -0.7347 C   0  0  0  0  0
   -3.3833   -0.2621    0.1617 C   0  0  0  0  0
   -4.7160    0.0349    0.8114 C   0  0  0  0  0
   -4.6858   -0.0466    2.2970 C   0  0  0  0  0
   -4.9851    0.8770    3.2758 C   0  0  0  0  0
   -4.8184    0.3399    4.5258 N   0  0  0  0  0
   -4.4241   -0.8957    4.3207 C   0  0  0  0  0
   -4.3289   -1.1786    2.9886 N   0  0  0  0  0
    0.4000   -1.0591   -1.7828 C   0  0  0  0  0
    1.1341   -2.0452   -1.0209 N   0  0  0  0  0
    2.1509   -2.7630   -1.6126 C   0  0  0  0  0
    2.4615   -2.6178   -2.7861 O   0  0  0  0  0
    2.6839   -3.6700   -0.7235 N   0  0  0  0  0
    3.6995   -4.6153   -0.9664 C   0  0  0  0  0
    3.9304   -5.5706    0.0321 C   0  0  0  0  0
    4.8998   -6.5591   -0.1493 C   0  0  0  0  0
    5.6576   -6.6049   -1.3129 C   0  0  0  0  0
    5.4398   -5.6452   -2.2977 C   0  0  0  0  0
    4.4699   -4.6525   -2.1306 C   0  0  0  0  0
    6.3794   -5.6870   -3.7402 Cl  0  0  0  0  0
    5.1516   -7.7365    1.0807 Cl  0  0  0  0  0
   -2.3435    1.3806    1.1148 H   0  0  0  0  0
   -0.1920    0.9356    0.0138 H   0  0  0  0  0
   -1.9459   -2.4176   -2.0546 H   0  0  0  0  0
   -4.1005   -1.9696   -0.9634 H   0  0  0  0  0
   -5.4797   -0.6600    0.4403 H   0  0  0  0  0
   -5.0376    1.0352    0.4944 H   0  0  0  0  0
   -5.3139    1.9010    3.1465 H   0  0  0  0  0
   -4.1945   -1.6230    5.0882 H   0  0  0  0  0
   -4.0330   -2.0572    2.5856 H   0  0  0  0  0
    1.0155   -0.1553   -1.8554 H   0  0  0  0  0
    0.2364   -1.4196   -2.8054 H   0  0  0  0  0
    1.2180   -1.8661   -0.0323 H   0  0  0  0  0
    2.1748   -3.7601    0.1428 H   0  0  0  0  0
    3.3497   -5.5629    0.9506 H   0  0  0  0  0
    6.4081   -7.3767   -1.4536 H   0  0  0  0  0
    4.3352   -3.9216   -2.9223 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 33  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  1  0  0  0
 14 37  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL366977

>  <PubChem CID>
9801743

>  <Formula>
C18H16Cl2N4O

>  <Molecular Weight>
375.253000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC(=CC=C1CC2=CN=CN2)CNC(=O)NC3=CC(=CC(=C3)Cl)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1CC2=CN=CN2)CNC(=O)NC3=CC(=CC(=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C18H16Cl2N4O/c19-14-6-15(20)8-16(7-14)24-18(25)22-9-13-3-1-12(2-4-13)5-17-10-21-11-23-17/h1-4,6-8,10-11H,5,9H2,(H,21,23)(H2,22,24,25)

>  <InChI Key>
CXNCQFJNXQAFND-UHFFFAOYSA-N

