
 CHEMBL359670

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.9599    1.3525    1.4102 C   0  0  0  0  0
    0.9881    1.8747    2.6987 C   0  0  0  0  0
    1.9923    1.4831    3.5814 C   0  0  0  0  0
    2.9596    0.5583    3.1729 C   0  0  0  0  0
    2.9261   -0.0022    1.8829 C   0  0  0  0  0
    1.9233    0.4227    1.0045 C   0  0  0  0  0
    3.9057   -0.9646    1.5250 N   0  0  0  0  0
    3.8708   -1.8072    0.4334 C   0  0  0  0  0
    2.9503   -1.8665   -0.3737 O   0  0  0  0  0
    4.9882   -2.6115    0.3595 N   0  0  0  0  0
    5.3111   -3.5806   -0.6309 C   0  0  0  0  0
    4.7950   -3.6647   -1.9445 C   0  0  0  0  0
    5.2058   -4.6902   -2.8206 C   0  0  0  0  0
    6.1340   -5.6429   -2.3797 C   0  0  0  0  0
    6.6685   -5.5458   -1.0926 C   0  0  0  0  0
    6.2701   -4.5222   -0.2343 C   0  0  0  0  0
    6.7110   -6.9753   -3.3222 Cl  0  0  0  0  0
    4.5265   -4.8319   -4.4507 S   0  0  0  0  0
    4.0027   -6.1672   -4.6229 O   0  0  0  0  0
    3.7559   -3.6771   -4.8503 O   0  0  0  0  0
    5.8917   -4.7300   -5.4372 N   0  0  0  0  0
    3.9431   -2.7222   -2.4359 O   0  0  0  0  0
    4.2982    0.0636    4.4321 Br  0  0  0  0  0
    0.1860    1.6618    0.7107 H   0  0  0  0  0
    0.2298    2.5881    3.0121 H   0  0  0  0  0
    2.0084    1.8991    4.5853 H   0  0  0  0  0
    1.8642    0.0609   -0.0174 H   0  0  0  0  0
    4.6150   -1.1255    2.2261 H   0  0  0  0  0
    5.5495   -2.6412    1.1974 H   0  0  0  0  0
    7.3981   -6.2753   -0.7451 H   0  0  0  0  0
    6.7089   -4.4921    0.7609 H   0  0  0  0  0
    5.9964   -5.6047   -5.9524 H   0  0  0  0  0
    5.7946   -3.9063   -6.0327 H   0  0  0  0  0
    3.4030   -2.3445   -1.7105 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  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 26  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5  7  1  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  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 22  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 30  1  0  0  0
 16 31  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 32  1  0  0  0
 21 33  1  0  0  0
 22 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL359670

>  <PubChem CID>
9888410

>  <Formula>
C13H11BrClN3O4S

>  <Molecular Weight>
420.662000

>  <IUPAC Name>
1-(2-bromophenyl)-3-(4-chloro-2-hydroxy-3-sulfamoylphenyl)urea

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C13H11BrClN3O4S/c14-7-3-1-2-4-9(7)17-13(20)18-10-6-5-8(15)12(11(10)19)23(16,21)22/h1-6,19H,(H2,16,21,22)(H2,17,18,20)

>  <InChI Key>
GDYZJBDAHGMIIH-UHFFFAOYSA-N

