
 CHEMBL2392144

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4003   -0.7212   -0.0255 C   0  0  0  0  0
    2.4429    0.6755   -0.0037 C   0  0  0  0  0
    1.2689    1.4221    0.0211 C   0  0  0  0  0
    0.0431    0.7536    0.0093 C   0  0  0  0  0
   -1.2177    1.5076    0.0038 C   0  0  0  0  0
   -1.2461    2.7300    0.0280 O   0  0  0  0  0
   -2.4595    0.7229   -0.0297 C   0  0  0  0  0
   -2.3873   -0.6155   -0.0449 C   0  0  0  0  0
   -1.1992   -1.3299   -0.0308 O   0  0  0  0  0
   -0.0097   -0.6393   -0.0082 C   0  0  0  0  0
    1.1743   -1.3950    0.0179 C   0  0  0  0  0
    1.1447   -2.7901   -0.1422 N   0  0  0  0  0
   -3.6254   -1.4336   -0.0683 C   0  0  0  0  0
   -3.6623   -2.6519   -0.0363 O   0  0  0  0  0
   -4.7597   -0.7137   -0.1276 O   0  0  0  0  0
    4.1138    1.5601   -0.0282 Br  0  0  0  0  0
    3.3258   -1.2890   -0.0815 H   0  0  0  0  0
    1.2990    2.5093    0.0322 H   0  0  0  0  0
   -3.3859    1.2834   -0.0371 H   0  0  0  0  0
    1.9484   -3.2794    0.2390 H   0  0  0  0  0
    0.2604   -3.2087    0.1419 H   0  0  0  0  0
   -5.4679   -1.3917   -0.1400 H   0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  2  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 20  1  0  0  0
 12 21  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 22  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2392144

>  <PubChem CID>
71734939

>  <Formula>
C10H6BrNO4

>  <Molecular Weight>
284.065000

>  <IUPAC Name>
8-amino-6-bromo-4-oxochromene-2-carboxylic acid

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=C(C=C2C(=O)C=C(OC2=C1N)C(=O)O)Br

>  <Isomeric SMILES>
C1=C(C=C2C(=O)C=C(OC2=C1N)C(=O)O)Br

>  <InChI Std. ID>
InChI=1S/C10H6BrNO4/c11-4-1-5-7(13)3-8(10(14)15)16-9(5)6(12)2-4/h1-3H,12H2,(H,14,15)

>  <InChI Key>
PPHWKKSLFLMNJG-UHFFFAOYSA-N

