
 CHEMBL2392173

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.2867   -0.6099    1.4475 C   0  0  0  0  0
    1.6748   -0.5577    1.2701 C   0  0  0  0  0
    2.2663    0.5765    0.6975 C   0  0  0  0  0
    1.4591    1.6645    0.3342 C   0  0  0  0  0
    0.0735    1.6112    0.5130 C   0  0  0  0  0
   -0.5169    0.4711    1.0656 C   0  0  0  0  0
   -1.9384    0.4109    1.2458 C   0  0  0  0  0
   -3.0884    0.3539    1.3894 N   0  0  0  0  0
    3.7394    0.6918    0.4797 C   0  0  0  0  0
    4.2394    1.8099    0.4997 O   0  0  0  0  0
    4.4026   -0.4958    0.2353 N   0  0  0  0  0
    5.7852   -0.6766   -0.0159 C   0  0  0  0  0
    6.2305   -1.9858   -0.2730 C   0  0  0  0  0
    7.5769   -2.2335   -0.5418 C   0  0  0  0  0
    8.5037   -1.1911   -0.5563 C   0  0  0  0  0
    8.0653    0.1031   -0.2937 C   0  0  0  0  0
    6.7180    0.3650   -0.0231 C   0  0  0  0  0
    9.3110    1.5266   -0.3048 Br  0  0  0  0  0
    8.0063   -3.6145   -0.8074 C   0  0  0  0  0
    9.1679   -3.8981   -1.0629 O   0  0  0  0  0
    6.9700   -4.6533   -0.7467 C   0  0  0  0  0
    5.7095   -4.2940   -0.4719 C   0  0  0  0  0
    5.2924   -2.9939   -0.2426 O   0  0  0  0  0
    4.6971   -5.3740   -0.4077 C   0  0  0  0  0
    4.8837   -6.5618   -0.5984 O   0  0  0  0  0
    3.4768   -4.8999   -0.0942 O   0  0  0  0  0
   -0.1621   -1.4959    1.8948 H   0  0  0  0  0
    2.2731   -1.3980    1.6121 H   0  0  0  0  0
    1.9097    2.5602   -0.0923 H   0  0  0  0  0
   -0.5350    2.4656    0.2208 H   0  0  0  0  0
    3.8508   -1.3432    0.1597 H   0  0  0  0  0
    9.5519   -1.3922   -0.7674 H   0  0  0  0  0
    6.4218    1.3904    0.1761 H   0  0  0  0  0
    7.2833   -5.6752   -0.9261 H   0  0  0  0  0
    2.9133   -5.7032   -0.0847 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7  8  3  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 31  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 32  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 33  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 34  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 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2392173

>  <PubChem CID>
71733842

>  <Formula>
C18H9BrN2O5

>  <Molecular Weight>
413.183000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=CC=C1C#N)C(=O)NC2=C3C(=CC(=C2)Br)C(=O)C=C(O3)C(=O)O

>  <Isomeric SMILES>
C1=CC(=CC=C1C#N)C(=O)NC2=C3C(=CC(=C2)Br)C(=O)C=C(O3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C18H9BrN2O5/c19-11-5-12-14(22)7-15(18(24)25)26-16(12)13(6-11)21-17(23)10-3-1-9(8-20)2-4-10/h1-7H,(H,21,23)(H,24,25)

>  <InChI Key>
BFEJXEIMQKFBFT-UHFFFAOYSA-N

