
 CHEMBL2392168

 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.8362    0.1727   -0.5257 C   0  0  0  0  0
   -0.0782   -0.8820   -0.0170 C   0  0  0  0  0
    1.3070   -0.7513    0.1194 C   0  0  0  0  0
    1.9399    0.4383   -0.2667 C   0  0  0  0  0
    1.1674    1.4997   -0.7595 C   0  0  0  0  0
   -0.2154    1.3654   -0.8919 C   0  0  0  0  0
    3.4161    0.6391   -0.1552 C   0  0  0  0  0
    3.8374    1.7798   -0.0031 O   0  0  0  0  0
    4.1866   -0.5032   -0.2733 N   0  0  0  0  0
    5.5993   -0.6005   -0.2375 C   0  0  0  0  0
    6.1651   -1.8778   -0.4005 C   0  0  0  0  0
    7.5506   -2.0421   -0.3956 C   0  0  0  0  0
    8.3973   -0.9468   -0.2250 C   0  0  0  0  0
    7.8382    0.3156   -0.0535 C   0  0  0  0  0
    6.4507    0.4940   -0.0567 C   0  0  0  0  0
    8.9732    1.8103    0.1843 Br  0  0  0  0  0
    8.1070   -3.3919   -0.5698 C   0  0  0  0  0
    9.3113   -3.6026   -0.5956 O   0  0  0  0  0
    7.1442   -4.4926   -0.7059 C   0  0  0  0  0
    5.8346   -4.2120   -0.6869 C   0  0  0  0  0
    5.3028   -2.9405   -0.5561 O   0  0  0  0  0
    4.8971   -5.3528   -0.8124 C   0  0  0  0  0
    5.1896   -6.5268   -0.9466 O   0  0  0  0  0
    3.6128   -4.9538   -0.7546 O   0  0  0  0  0
   -1.9141    0.0698   -0.6267 H   0  0  0  0  0
   -0.5704   -1.8038    0.2841 H   0  0  0  0  0
    1.8630   -1.5764    0.5544 H   0  0  0  0  0
    1.6436    2.4367   -1.0437 H   0  0  0  0  0
   -0.8061    2.1932   -1.2767 H   0  0  0  0  0
    3.7113   -1.3767   -0.4708 H   0  0  0  0  0
    9.4766   -1.0829   -0.2236 H   0  0  0  0  0
    6.0593    1.4976    0.0788 H   0  0  0  0  0
    7.5480   -5.4925   -0.8117 H   0  0  0  0  0
    3.1057   -5.7884   -0.8462 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 21  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 32  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2392168

>  <PubChem CID>
71733745

>  <Formula>
C17H10BrNO5

>  <Molecular Weight>
388.173000

>  <IUPAC Name>
8-benzamido-6-bromo-4-oxochromene-2-carboxylic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)Br)C(=O)C=C(O3)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)Br)C(=O)C=C(O3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C17H10BrNO5/c18-10-6-11-13(20)8-14(17(22)23)24-15(11)12(7-10)19-16(21)9-4-2-1-3-5-9/h1-8H,(H,19,21)(H,22,23)

>  <InChI Key>
ZZDAUAMGTZSVHO-UHFFFAOYSA-N

