
 CHEMBL2392145

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.2452    1.9387    0.9790 C   0  0  0  0  0
    2.6944    1.8256    1.3810 C   0  0  0  0  0
    3.0537    2.0941    2.5214 O   0  0  0  0  0
    3.5000    1.4361    0.3289 N   0  0  0  0  0
    4.9025    1.2543    0.3306 C   0  0  0  0  0
    5.7093    1.4477    1.4557 C   0  0  0  0  0
    7.0942    1.2553    1.3825 C   0  0  0  0  0
    7.6878    0.8674    0.1836 C   0  0  0  0  0
    6.8884    0.6699   -0.9431 C   0  0  0  0  0
    5.5081    0.8590   -0.8752 C   0  0  0  0  0
    4.6886    0.6707   -1.9657 O   0  0  0  0  0
    5.2592    0.2721   -3.1621 C   0  0  0  0  0
    6.5683    0.0622   -3.3503 C   0  0  0  0  0
    7.4881    0.2588   -2.2216 C   0  0  0  0  0
    8.6914    0.0835   -2.3542 O   0  0  0  0  0
    4.3650    0.0590   -4.3243 C   0  0  0  0  0
    4.6933   -0.2894   -5.4435 O   0  0  0  0  0
    3.0765    0.2969   -4.0159 O   0  0  0  0  0
    0.9641    1.1273    0.3015 H   0  0  0  0  0
    1.0799    2.9019    0.4892 H   0  0  0  0  0
    0.6141    1.8718    1.8699 H   0  0  0  0  0
    3.0483    1.2642   -0.5641 H   0  0  0  0  0
    5.2922    1.7509    2.4118 H   0  0  0  0  0
    7.7070    1.4112    2.2681 H   0  0  0  0  0
    8.7646    0.7201    0.1309 H   0  0  0  0  0
    7.0023   -0.2488   -4.2931 H   0  0  0  0  0
    2.5995    0.1205   -4.8545 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  7  8  2  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2392145

>  <PubChem CID>
71734941

>  <Formula>
C12H9NO5

>  <Molecular Weight>
247.206000

>  <IUPAC Name>
8-acetamido-4-oxochromene-2-carboxylic acid

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)NC1=CC=CC2=C1OC(=CC2=O)C(=O)O

>  <Isomeric SMILES>
CC(=O)NC1=CC=CC2=C1OC(=CC2=O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C12H9NO5/c1-6(14)13-8-4-2-3-7-9(15)5-10(12(16)17)18-11(7)8/h2-5H,1H3,(H,13,14)(H,16,17)

>  <InChI Key>
OZSBJMMDIFFFMS-UHFFFAOYSA-N

