
 CHEMBL225414

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.7472   -4.0598   -2.0474 C   0  0  0  0  0
    2.1010   -3.8201   -2.3015 C   0  0  0  0  0
    2.5670   -2.5173   -2.5328 C   0  0  0  0  0
    1.6539   -1.4646   -2.5191 C   0  0  0  0  0
    0.2987   -1.7043   -2.2730 C   0  0  0  0  0
   -0.1690   -3.0028   -2.0377 C   0  0  0  0  0
   -1.6171   -3.2504   -1.7147 C   0  0  0  0  0
   -1.8311   -3.2119   -0.3098 O   0  0  0  0  0
    3.9544   -2.3595   -2.7160 N   0  0  0  0  0
    4.6529   -1.2053   -2.9452 C   0  0  0  0  0
    4.1803   -0.1063   -3.2152 O   0  0  0  0  0
    6.0099   -1.3046   -2.8252 N   0  0  0  0  0
    6.7988   -2.4284   -2.3482 C   0  0  0  0  0
    6.9781   -3.5057   -3.4158 C   0  0  0  0  0
    7.1358   -4.8471   -3.0250 C   0  0  0  0  0
    7.3021   -5.8535   -3.9794 C   0  0  0  0  0
    7.3220   -5.5270   -5.3333 C   0  0  0  0  0
    7.1782   -4.2041   -5.7421 C   0  0  0  0  0
    7.0078   -3.1985   -4.7880 C   0  0  0  0  0
    7.5505   -6.8885   -6.6238 Br  0  0  0  0  0
    8.0973   -1.9463   -1.7139 C   0  0  0  0  0
    8.1027   -1.6050   -0.3483 C   0  0  0  0  0
    9.2764   -1.1859    0.2832 C   0  0  0  0  0
   10.4564   -1.0908   -0.4482 C   0  0  0  0  0
   10.4684   -1.3935   -1.8073 C   0  0  0  0  0
    9.2925   -1.8099   -2.4391 C   0  0  0  0  0
   12.0517   -0.5504    0.4086 Br  0  0  0  0  0
    0.4144   -5.0765   -1.8486 H   0  0  0  0  0
    2.7852   -4.6623   -2.2968 H   0  0  0  0  0
    1.9680   -0.4384   -2.6896 H   0  0  0  0  0
   -0.3916   -0.8618   -2.2593 H   0  0  0  0  0
   -1.9322   -4.2322   -2.0849 H   0  0  0  0  0
   -2.2597   -2.5016   -2.1887 H   0  0  0  0  0
   -0.9641   -3.1412    0.1226 H   0  0  0  0  0
    4.4802   -3.2165   -2.7743 H   0  0  0  0  0
    6.4863   -0.4253   -2.9757 H   0  0  0  0  0
    6.2086   -2.8946   -1.5467 H   0  0  0  0  0
    7.1360   -5.1178   -1.9703 H   0  0  0  0  0
    7.4206   -6.8852   -3.6574 H   0  0  0  0  0
    7.1973   -3.9434   -6.7973 H   0  0  0  0  0
    6.8991   -2.1698   -5.1282 H   0  0  0  0  0
    7.1875   -1.6702    0.2384 H   0  0  0  0  0
    9.2585   -0.9405    1.3419 H   0  0  0  0  0
   11.3867   -1.3149   -2.3838 H   0  0  0  0  0
    9.3322   -2.0416   -3.5011 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL225414

>  <PubChem CID>
11656103

>  <Formula>
C21H18Br2N2O2

>  <Molecular Weight>
490.195000

>  <IUPAC Name>
1-[bis(4-bromophenyl)methyl]-3-[4-(hydroxymethyl)phenyl]urea

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC(=CC=C1CO)NC(=O)NC(C2=CC=C(C=C2)Br)C3=CC=C(C=C3)Br

>  <Isomeric SMILES>
C1=CC(=CC=C1CO)NC(=O)NC(C2=CC=C(C=C2)Br)C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C21H18Br2N2O2/c22-17-7-3-15(4-8-17)20(16-5-9-18(23)10-6-16)25-21(27)24-19-11-1-14(13-26)2-12-19/h1-12,20,26H,13H2,(H2,24,25,27)

>  <InChI Key>
AGQKCJTVQUVRNG-UHFFFAOYSA-N

