35 40  0  0  0  0  0  0  0  0999 V2000
   22.3300  -17.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3300  -16.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5200  -15.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7100  -16.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7100  -17.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5200  -18.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0700  -18.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8800  -17.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8800  -16.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0700  -15.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5200  -19.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9700  -15.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9700  -18.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1600  -17.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3500  -18.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3500  -19.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1600  -20.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9700  -19.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1600  -21.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9700  -22.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7800  -21.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7800  -20.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6100  -17.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6100  -16.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8000  -15.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0600  -16.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0600  -17.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8000  -18.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2500  -15.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2500  -14.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4400  -13.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7000  -14.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7000  -15.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4400  -16.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8900  -13.4400    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  1  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
  2 10  2  0     0  0
  6 11  1  0     0  0
  4 12  2  0     0  0
  5 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 13 18  1  0     0  0
 17 19  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 18 22  2  0     0  0
 15 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 23 28  1  0     0  0
 26 29  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 31 32  2  0     0  0
 32 33  1  0     0  0
 33 34  2  0     0  0
 29 34  1  0     0  0
 32 35  1  0     0  0
M  END
> <ID>
CHEBI:81892

> <NAME>
Brodifacoum

> <STAR>
2

> <FORMULA>
C31H23BrO3

> <MASS>
523.41700

> <MONOISOTOPIC_MASS>
522.08306

> <CHARGE>
0

> <SMILES>
Oc1c(C2CC(Cc3ccccc23)c2ccc(cc2)-c2ccc(Br)cc2)c(=O)oc2ccccc12

> <INCHI>
InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2

> <INCHIKEY>
VEUZZDOCACZPRY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
56073-10-0

> <KEGG_COMPOUND_ACCESSION>
C18694

$$$$