
 CHEMBL2392175

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.5629   -0.7784   -2.0609 C   0  0  0  0  0
    2.7119    0.2135   -2.0427 C   0  0  0  0  0
    3.8547   -0.4350   -1.4822 O   0  0  0  0  0
    4.9901    0.3189   -1.3616 C   0  0  0  0  0
    5.9928   -0.2407   -0.5608 C   0  0  0  0  0
    7.2075    0.4248   -0.3576 C   0  0  0  0  0
    7.4254    1.6605   -0.9719 C   0  0  0  0  0
    6.4217    2.2236   -1.7707 C   0  0  0  0  0
    5.2118    1.5540   -1.9696 C   0  0  0  0  0
    8.6760    2.4429   -0.7868 C   0  0  0  0  0
    8.5741    3.6618   -0.7142 O   0  0  0  0  0
    9.8504    1.7120   -0.7608 N   0  0  0  0  0
   11.1707    2.2293   -0.6897 C   0  0  0  0  0
   12.2435    1.3194   -0.7190 C   0  0  0  0  0
   13.5602    1.7839   -0.6778 C   0  0  0  0  0
   13.8389    3.1486   -0.6018 C   0  0  0  0  0
   12.7805    4.0471   -0.5609 C   0  0  0  0  0
   11.4575    3.5975   -0.6032 C   0  0  0  0  0
   13.1367    5.9013   -0.4467 Br  0  0  0  0  0
   14.6606    0.8104   -0.7063 C   0  0  0  0  0
   15.8346    1.1519   -0.7132 O   0  0  0  0  0
   14.2869   -0.6077   -0.7114 C   0  0  0  0  0
   12.9903   -0.9396   -0.7391 C   0  0  0  0  0
   11.9481   -0.0236   -0.7836 O   0  0  0  0  0
   12.5893   -2.3704   -0.7253 C   0  0  0  0  0
   11.4425   -2.7693   -0.8276 O   0  0  0  0  0
   13.6111   -3.2261   -0.5598 O   0  0  0  0  0
    0.6520   -0.3106   -2.4456 H   0  0  0  0  0
    1.3667   -1.1662   -1.0562 H   0  0  0  0  0
    1.8101   -1.6374   -2.6936 H   0  0  0  0  0
    2.4339    1.0792   -1.4298 H   0  0  0  0  0
    2.9125    0.5302   -3.0723 H   0  0  0  0  0
    5.8159   -1.1990   -0.0768 H   0  0  0  0  0
    7.9480   -0.0170    0.3030 H   0  0  0  0  0
    6.5811    3.1917   -2.2433 H   0  0  0  0  0
    4.4707    2.0254   -2.6060 H   0  0  0  0  0
    9.7852    0.7061   -0.8802 H   0  0  0  0  0
   14.8681    3.4981   -0.5694 H   0  0  0  0  0
   10.6674    4.3406   -0.5707 H   0  0  0  0  0
   15.1013   -1.3219   -0.6864 H   0  0  0  0  0
   13.1862   -4.1105   -0.5495 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 24  1  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 39  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2392175

>  <PubChem CID>
71733844

>  <Formula>
C19H14BrNO6

>  <Molecular Weight>
432.226000

>  <IUPAC Name>
6-bromo-8-[(4-ethoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)Br)C(=O)C=C(O3)C(=O)O

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)Br)C(=O)C=C(O3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C19H14BrNO6/c1-2-26-12-5-3-10(4-6-12)18(23)21-14-8-11(20)7-13-15(22)9-16(19(24)25)27-17(13)14/h3-9H,2H2,1H3,(H,21,23)(H,24,25)

>  <InChI Key>
COWMNPYZUXTPOK-UHFFFAOYSA-N

