
 CHEMBL2392158

 34 36  0  0  0  0  0  0  0  0999 V2000
   -2.2085    1.4832    0.8207 C   0  0  0  0  0
   -0.9156    1.9494    0.5924 C   0  0  0  0  0
    0.1011    1.0357    0.3129 C   0  0  0  0  0
   -0.1711   -0.3309    0.2569 C   0  0  0  0  0
   -1.4748   -0.8082    0.4772 C   0  0  0  0  0
   -2.4863    0.1118    0.7653 C   0  0  0  0  0
   -1.6796   -2.2057    0.3858 N   0  0  0  0  0
   -2.8659   -2.8977    0.5341 C   0  0  0  0  0
   -3.9666   -2.4110    0.7635 O   0  0  0  0  0
   -2.7716   -4.3774    0.3507 C   0  0  0  0  0
   -3.8972   -5.0532   -0.1429 C   0  0  0  0  0
   -3.8616   -6.4352   -0.3439 C   0  0  0  0  0
   -2.7015   -7.1453   -0.0431 C   0  0  0  0  0
   -1.5812   -6.4887    0.4662 C   0  0  0  0  0
   -1.6158   -5.1049    0.6695 C   0  0  0  0  0
   -2.6482   -9.0145   -0.3176 Br  0  0  0  0  0
    0.8070   -1.2630   -0.0078 O   0  0  0  0  0
    2.1032   -0.8234   -0.2091 C   0  0  0  0  0
    2.4856    0.4599   -0.1880 C   0  0  0  0  0
    1.4775    1.4965    0.0741 C   0  0  0  0  0
    1.7844    2.6803    0.0940 O   0  0  0  0  0
    3.1492   -1.8405   -0.4639 C   0  0  0  0  0
    4.3297   -1.6351   -0.6796 O   0  0  0  0  0
    2.6531   -3.0919   -0.4274 O   0  0  0  0  0
   -3.0094    2.1860    1.0416 H   0  0  0  0  0
   -0.7049    3.0161    0.6347 H   0  0  0  0  0
   -3.5093   -0.2038    0.9487 H   0  0  0  0  0
   -0.8538   -2.7286    0.1168 H   0  0  0  0  0
   -4.8069   -4.5015   -0.3757 H   0  0  0  0  0
   -4.7416   -6.9428   -0.7311 H   0  0  0  0  0
   -0.6816   -7.0461    0.7161 H   0  0  0  0  0
   -0.7430   -4.6233    1.1015 H   0  0  0  0  0
    3.5046    0.7909   -0.3497 H   0  0  0  0  0
    3.4353   -3.6558   -0.6069 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3 20  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 31  1  0  0  0
 15 32  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 20 21  2  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2392158

>  <PubChem CID>
71733647

>  <Formula>
C17H10BrNO5

>  <Molecular Weight>
388.173000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC2=C(C(=C1)NC(=O)C3=CC=C(C=C3)Br)OC(=CC2=O)C(=O)O

>  <Isomeric SMILES>
C1=CC2=C(C(=C1)NC(=O)C3=CC=C(C=C3)Br)OC(=CC2=O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C17H10BrNO5/c18-10-6-4-9(5-7-10)16(21)19-12-3-1-2-11-13(20)8-14(17(22)23)24-15(11)12/h1-8H,(H,19,21)(H,22,23)

>  <InChI Key>
LWTBPAAWGPZGIF-UHFFFAOYSA-N

