
 CHEMBL2392172

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.3403   -2.8065    1.6235 C   0  0  0  0  0
    1.1119   -1.6494    1.7621 C   0  0  0  0  0
    0.4942   -0.3979    1.8215 C   0  0  0  0  0
   -0.9012   -0.3095    1.7554 C   0  0  0  0  0
   -1.6760   -1.4687    1.6219 C   0  0  0  0  0
   -1.0560   -2.7224    1.5370 C   0  0  0  0  0
   -1.8311   -3.9902    1.3734 C   0  0  0  0  0
   -1.3447   -5.0274    1.8035 O   0  0  0  0  0
   -3.0322   -3.8658    0.7030 N   0  0  0  0  0
   -3.9645   -4.8854    0.3942 C   0  0  0  0  0
   -5.1095   -4.5054   -0.3285 C   0  0  0  0  0
   -6.0647   -5.4531   -0.6919 C   0  0  0  0  0
   -5.9067   -6.7918   -0.3338 C   0  0  0  0  0
   -4.7799   -7.1664    0.3942 C   0  0  0  0  0
   -3.8109   -6.2248    0.7590 C   0  0  0  0  0
   -4.5581   -8.9774    0.8940 Br  0  0  0  0  0
   -7.2422   -5.0151   -1.4571 C   0  0  0  0  0
   -8.1071   -5.7966   -1.8247 O   0  0  0  0  0
   -7.3414   -3.5795   -1.7568 C   0  0  0  0  0
   -6.3667   -2.7630   -1.3373 C   0  0  0  0  0
   -5.2406   -3.1723   -0.6458 O   0  0  0  0  0
   -6.5159   -1.3171   -1.6244 C   0  0  0  0  0
   -7.3895   -0.7911   -2.2890 O   0  0  0  0  0
   -5.5495   -0.5901   -1.0322 O   0  0  0  0  0
   -1.7371    1.2021    1.8304 Cl  0  0  0  0  0
    1.5047    0.9931    1.9798 Cl  0  0  0  0  0
    0.8343   -3.7769    1.5792 H   0  0  0  0  0
    2.1950   -1.7335    1.8226 H   0  0  0  0  0
   -2.7586   -1.3760    1.6111 H   0  0  0  0  0
   -3.2760   -2.9589    0.3201 H   0  0  0  0  0
   -6.6567   -7.5268   -0.6181 H   0  0  0  0  0
   -2.9466   -6.5605    1.3242 H   0  0  0  0  0
   -8.2181   -3.2461   -2.2997 H   0  0  0  0  0
   -5.7691    0.3354   -1.2730 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  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 26  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 21  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 32  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
 20 21  1  0  0  0
 20 22  1  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>
CHEMBL2392172

>  <PubChem CID>
71733749

>  <Formula>
C17H8BrCl2NO5

>  <Molecular Weight>
457.057000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C17H8BrCl2NO5/c18-8-4-9-13(22)6-14(17(24)25)26-15(9)12(5-8)21-16(23)7-1-2-10(19)11(20)3-7/h1-6H,(H,21,23)(H,24,25)

>  <InChI Key>
YEAMBSPSKUHTDZ-UHFFFAOYSA-N

