
 CHEMBL2392177

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.6674   -1.6483   -0.7503 C   0  0  0  0  0
    3.4034   -0.5804   -1.6525 O   0  0  0  0  0
    3.8949    0.6548   -1.3179 C   0  0  0  0  0
    5.0478    0.9395   -0.5704 C   0  0  0  0  0
    5.3891    2.2786   -0.3396 C   0  0  0  0  0
    4.6257    3.3309   -0.8711 C   0  0  0  0  0
    3.5073    3.0439   -1.6527 C   0  0  0  0  0
    3.1509    1.7098   -1.8708 C   0  0  0  0  0
    5.0956    4.7160   -0.5881 C   0  0  0  0  0
    6.2989    4.8809   -0.4255 O   0  0  0  0  0
    4.1207    5.6945   -0.4967 N   0  0  0  0  0
    4.3131    7.0491   -0.1168 C   0  0  0  0  0
    3.1848    7.8868   -0.0652 C   0  0  0  0  0
    3.3115    9.2172    0.3434 C   0  0  0  0  0
    4.5539    9.7406    0.7024 C   0  0  0  0  0
    5.6725    8.9186    0.6386 C   0  0  0  0  0
    5.5590    7.5855    0.2320 C   0  0  0  0  0
    7.3663    9.6105    1.1168 Br  0  0  0  0  0
    2.1125   10.0662    0.3907 C   0  0  0  0  0
    2.1513   11.2258    0.7702 O   0  0  0  0  0
    0.8542    9.4558   -0.0548 C   0  0  0  0  0
    0.8583    8.1728   -0.4355 C   0  0  0  0  0
    1.9714    7.3497   -0.4336 O   0  0  0  0  0
   -0.4325    7.6034   -0.8949 C   0  0  0  0  0
   -1.5001    8.1827   -0.9647 O   0  0  0  0  0
   -0.3100    6.3128   -1.2569 O   0  0  0  0  0
    5.7914   -0.0982   -0.0739 O   0  0  0  0  0
    7.1827    0.1495    0.1106 C   0  0  0  0  0
    4.6731   -2.0494   -0.9006 H   0  0  0  0  0
    2.9644   -2.4553   -0.9812 H   0  0  0  0  0
    3.4978   -1.3544    0.2916 H   0  0  0  0  0
    6.2553    2.5324    0.2661 H   0  0  0  0  0
    2.9204    3.8269   -2.1228 H   0  0  0  0  0
    2.2818    1.4799   -2.4852 H   0  0  0  0  0
    3.1535    5.4250   -0.6394 H   0  0  0  0  0
    4.6417   10.7766    1.0227 H   0  0  0  0  0
    6.4623    6.9845    0.2060 H   0  0  0  0  0
   -0.0269   10.0881   -0.0566 H   0  0  0  0  0
   -1.2165    6.0651   -1.5386 H   0  0  0  0  0
    7.6713   -0.8140    0.2869 H   0  0  0  0  0
    7.3579    0.7717    0.9929 H   0  0  0  0  0
    7.6331    0.5941   -0.7835 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 27  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 35  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 36  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 37  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 38  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 39  1  0  0  0
 27 28  1  0  0  0
 28 40  1  0  0  0
 28 41  1  0  0  0
 28 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2392177

>  <PubChem CID>
71733846

>  <Formula>
C19H14BrNO7

>  <Molecular Weight>
448.225000

>  <IUPAC Name>
6-bromo-8-[(3,4-dimethoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C19H14BrNO7/c1-26-14-4-3-9(5-15(14)27-2)18(23)21-12-7-10(20)6-11-13(22)8-16(19(24)25)28-17(11)12/h3-8H,1-2H3,(H,21,23)(H,24,25)

>  <InChI Key>
YXPZMXSVNGLVQP-UHFFFAOYSA-N

