
 CHEMBL2392174

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.3357    5.6298   -1.9236 C   0  0  0  0  0
    1.0514    6.8218   -1.6190 O   0  0  0  0  0
    2.2742    6.6565   -1.0298 C   0  0  0  0  0
    2.6995    5.5157   -0.3490 C   0  0  0  0  0
    3.9799    5.4731    0.2129 C   0  0  0  0  0
    4.8455    6.5673    0.0902 C   0  0  0  0  0
    4.4079    7.7234   -0.5640 C   0  0  0  0  0
    3.1242    7.7629   -1.1162 C   0  0  0  0  0
    6.2012    6.4714    0.7003 C   0  0  0  0  0
    6.3356    5.7982    1.7149 O   0  0  0  0  0
    7.2066    7.1237    0.0100 N   0  0  0  0  0
    8.5735    7.2114    0.3706 C   0  0  0  0  0
    9.4644    7.7632   -0.5668 C   0  0  0  0  0
   10.8256    7.8575   -0.2729 C   0  0  0  0  0
   11.3219    7.4270    0.9579 C   0  0  0  0  0
   10.4379    6.8971    1.8917 C   0  0  0  0  0
    9.0736    6.7860    1.6059 C   0  0  0  0  0
   11.0925    6.3202    3.5699 Br  0  0  0  0  0
   11.7362    8.4105   -1.2863 C   0  0  0  0  0
   12.9379    8.5252   -1.0910 O   0  0  0  0  0
   11.1349    8.8242   -2.5603 C   0  0  0  0  0
    9.8114    8.6989   -2.7215 C   0  0  0  0  0
    8.9444    8.1907   -1.7684 O   0  0  0  0  0
    9.2460    9.1508   -4.0151 C   0  0  0  0  0
    9.8676    9.5285   -4.9902 O   0  0  0  0  0
    7.9003    9.1204   -4.0105 O   0  0  0  0  0
   -0.5394    5.9091   -2.5184 H   0  0  0  0  0
   -0.0240    5.1405   -1.0131 H   0  0  0  0  0
    0.9440    4.9459   -2.5258 H   0  0  0  0  0
    2.0557    4.6513   -0.2226 H   0  0  0  0  0
    4.3008    4.5817    0.7496 H   0  0  0  0  0
    5.0337    8.6089   -0.6281 H   0  0  0  0  0
    2.7795    8.6639   -1.6188 H   0  0  0  0  0
    6.9808    7.4979   -0.9061 H   0  0  0  0  0
   12.3841    7.5070    1.1791 H   0  0  0  0  0
    8.4179    6.3724    2.3665 H   0  0  0  0  0
   11.8021    9.2243   -3.3149 H   0  0  0  0  0
    7.6566    9.4519   -4.9009 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 23  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 36  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 37  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2392174

>  <PubChem CID>
71733843

>  <Formula>
C18H12BrNO6

>  <Molecular Weight>
418.199000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)Br)C(=O)C=C(O3)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)Br)C(=O)C=C(O3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C18H12BrNO6/c1-25-11-4-2-9(3-5-11)17(22)20-13-7-10(19)6-12-14(21)8-15(18(23)24)26-16(12)13/h2-8H,1H3,(H,20,22)(H,23,24)

>  <InChI Key>
TZKQFDIFVZAYER-UHFFFAOYSA-N

