
 CHEMBL26830

 30 31  0  0  0  0  0  0  0  0999 V2000
   -1.2824   -1.0797   -0.6112 C   0  0  0  0  0
   -1.9012   -0.2852   -1.5718 C   0  0  0  0  0
   -1.1316    0.5496   -2.3777 C   0  0  0  0  0
    0.2578    0.5842   -2.2166 C   0  0  0  0  0
    0.8992   -0.2134   -1.2490 C   0  0  0  0  0
    0.1073   -1.0444   -0.4508 C   0  0  0  0  0
    2.3104   -0.1351   -1.1332 N   0  0  0  0  0
    3.1324   -0.8183   -0.2596 C   0  0  0  0  0
    2.7523   -1.6237    0.5795 O   0  0  0  0  0
    4.4576   -0.4827   -0.4448 N   0  0  0  0  0
    5.6249   -0.9387    0.2240 C   0  0  0  0  0
    5.7201   -1.8737    1.2746 C   0  0  0  0  0
    6.9734   -2.2179    1.8314 C   0  0  0  0  0
    8.1377   -1.6236    1.3356 C   0  0  0  0  0
    8.0589   -0.6985    0.2980 C   0  0  0  0  0
    6.8185   -0.3627   -0.2477 C   0  0  0  0  0
    9.7076   -1.9889    1.9603 Cl  0  0  0  0  0
    7.0467   -3.1736    2.9024 C   0  0  0  0  0
    7.1395   -3.9429    3.7678 N   0  0  0  0  0
    4.6473   -2.5129    1.8338 O   0  0  0  0  0
    1.2480    1.7488   -3.3527 Br  0  0  0  0  0
   -1.8793   -1.7339    0.0211 H   0  0  0  0  0
   -2.9817   -0.3175   -1.6911 H   0  0  0  0  0
   -1.6215    1.1673   -3.1258 H   0  0  0  0  0
    0.5341   -1.6860    0.3139 H   0  0  0  0  0
    2.7408    0.5108   -1.7807 H   0  0  0  0  0
    4.6218    0.1954   -1.1740 H   0  0  0  0  0
    8.9616   -0.2321   -0.0928 H   0  0  0  0  0
    6.8058    0.3650   -1.0567 H   0  0  0  0  0
    3.8147   -2.2285    1.4025 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 20  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 28  1  0  0  0
 16 29  1  0  0  0
 18 19  3  0  0  0
 20 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL26830

>  <PubChem CID>
21184843

>  <Formula>
C14H9BrClN3O2

>  <Molecular Weight>
366.599000

>  <IUPAC Name>
1-(2-bromophenyl)-3-(4-chloro-3-cyano-2-hydroxyphenyl)urea

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C(=C1)NC(=O)NC2=C(C(=C(C=C2)Cl)C#N)O)Br

>  <Isomeric SMILES>
C1=CC=C(C(=C1)NC(=O)NC2=C(C(=C(C=C2)Cl)C#N)O)Br

>  <InChI Std. ID>
InChI=1S/C14H9BrClN3O2/c15-9-3-1-2-4-11(9)18-14(21)19-12-6-5-10(16)8(7-17)13(12)20/h1-6,20H,(H2,18,19,21)

>  <InChI Key>
ARQRXWXRYLWRTM-UHFFFAOYSA-N

