22 26  0  0  1  0  0  0  0  0999 V2000
   27.7900  -19.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9800  -18.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6000  -18.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7900  -20.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9800  -17.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2400  -19.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4100  -19.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6000  -17.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6000  -21.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9800  -21.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7900  -16.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2400  -16.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2400  -20.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4300  -18.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4100  -20.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1500  -18.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4300  -17.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2200  -21.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9600  -19.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9600  -20.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7700  -18.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1500  -17.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  2  0     0  0
  3  7  1  0     0  0
  3  8  1  0     0  0
  4  9  2  0     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  5 12  2  0     0  0
  6 13  1  0     0  0
  6 14  1  0     0  0
  7 15  2  0     0  0
  7 16  1  0     0  0
 12 17  1  0     0  0
 15 18  1  0     0  0
 16 19  1  0     0  0
 18 20  2  0     0  0
  8 11  2  0     0  0
  9 15  1  0     0  0
 10 13  2  0     0  0
 14 17  2  0     0  0
 19 20  1  0     0  0
 19 21  1  1     0  0
 16 22  1  1     0  0
M  END
> <ID>
CHEBI:81627

> <NAME>
Benzo[a]pyrene-cis-9,10-dihydrodiol

> <STAR>
2

> <FORMULA>
C20H14O2

> <MASS>
286.32400

> <MONOISOTOPIC_MASS>
286.09938

> <CHARGE>
0

> <SMILES>
O[C@@H]1C=Cc2cc3ccc4cccc5ccc(c2[C@@H]1O)c3c45

> <INCHI>
InChI=1S/C20H14O2/c21-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(18(13)17(11)12)19(14)20(16)22/h1-10,16,20-22H/t16-,20-/m1/s1

> <INCHIKEY>
GHARBPKRUUKTCI-OXQOHEQNSA-N

> <CAS_REGISTRY_NUMBER>
56484-47-0

> <KEGG_COMPOUND_ACCESSION>
C18276

$$$$