
 CHEMBL331748

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.9971    0.9391   -0.5297 C   0  0  0  0  0
    0.9878   -0.4812   -0.0250 C   0  0  0  0  0
   -0.1517   -1.1332    0.2446 C   0  0  0  0  0
   -1.4109   -0.4516   -0.0088 C   0  0  0  0  0
   -1.4067    0.8583   -0.4939 C   0  0  0  0  0
   -0.2720    1.5720   -0.7470 O   0  0  0  0  0
   -2.6109    1.5157   -0.7545 C   0  0  0  0  0
   -3.8263    0.8662   -0.5371 C   0  0  0  0  0
   -3.8291   -0.4408   -0.0551 C   0  0  0  0  0
   -2.6300   -1.1027    0.2120 C   0  0  0  0  0
   -5.4732   -1.3288    0.2338 Br  0  0  0  0  0
    2.3414   -1.1113    0.1651 C   0  0  0  0  0
    2.8245   -1.5623   -1.1322 N   0  0  0  0  0
    4.1285   -1.3808   -1.5266 C   0  0  0  0  0
    4.9045   -0.5683   -1.0371 O   0  0  0  0  0
    4.5037   -2.1591   -2.5781 N   0  0  0  0  0
    2.1962   -2.7571   -1.5710 O   0  0  0  0  0
    1.5421    1.5697    0.1825 H   0  0  0  0  0
    1.5349    0.9855   -1.4833 H   0  0  0  0  0
   -0.1627   -2.1539    0.6119 H   0  0  0  0  0
   -2.5992    2.5351   -1.1316 H   0  0  0  0  0
   -4.7573    1.3855   -0.7475 H   0  0  0  0  0
   -2.6462   -2.1232    0.5856 H   0  0  0  0  0
    2.2999   -1.9792    0.8339 H   0  0  0  0  0
    3.0377   -0.3919    0.6104 H   0  0  0  0  0
    4.0167   -3.0434   -2.6431 H   0  0  0  0  0
    5.4910   -2.1517   -2.7924 H   0  0  0  0  0
    1.5419   -2.3896   -2.1963 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  2  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  7  8  2  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 23  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 26  1  0  0  0
 16 27  1  0  0  0
 17 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL331748

>  <PubChem CID>
14971301

>  <Formula>
C11H11BrN2O3

>  <Molecular Weight>
299.124000

>  <IUPAC Name>
1-[(6-bromo-2H-chromen-3-yl)methyl]-1-hydroxyurea

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1C(=CC2=C(O1)C=CC(=C2)Br)CN(C(=O)N)O

>  <Isomeric SMILES>
C1C(=CC2=C(O1)C=CC(=C2)Br)CN(C(=O)N)O

>  <InChI Std. ID>
InChI=1S/C11H11BrN2O3/c12-9-1-2-10-8(4-9)3-7(6-17-10)5-14(16)11(13)15/h1-4,16H,5-6H2,(H2,13,15)

>  <InChI Key>
ATSJRCBQGLUOCE-UHFFFAOYSA-N

