34 39  0  0  0  0  0  0  0  0999 V2000
   15.8200  -26.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8200  -24.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6076  -24.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3951  -24.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3951  -26.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6076  -26.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0324  -26.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2449  -26.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2449  -24.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0324  -24.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4760  -24.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0324  -28.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4760  -26.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4757  -28.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6880  -29.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9006  -28.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9009  -26.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6886  -26.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2631  -29.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2628  -30.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4750  -31.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6876  -30.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1253  -26.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3163  -26.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5290  -26.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5295  -24.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3386  -24.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1259  -24.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7547  -24.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9615  -24.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1742  -24.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1746  -22.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9678  -22.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7551  -22.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  1  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
  2 10  1  0     0  0
  9 11  2  0     0  0
  7 12  1  0     0  0
  8 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
 14 19  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 15 22  2  0     0  0
 17 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
M  END
> <ID>
CHEBI:80743

> <NAME>
Difenacoum

> <STAR>
2

> <FORMULA>
C31H24O3

> <MASS>
444.52050

> <MONOISOTOPIC_MASS>
444.17254

> <CHARGE>
0

> <SMILES>
Oc1c(C2CC(Cc3ccccc23)c2ccc(cc2)-c2ccccc2)c(=O)oc2ccccc12

> <INCHI>
InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2

> <INCHIKEY>
FVQITOLOYMWVFU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
56073-07-5

> <KEGG_COMPOUND_ACCESSION>
C16807

$$$$