ChEBI
  Marvin  02140614572D          

 20 24  0  0  0  0            999 V2000
    2.4196   -8.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051   -8.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051   -9.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   -9.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -8.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -9.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -9.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -9.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -9.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211   -9.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -8.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -8.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -7.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -7.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -7.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -8.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211   -8.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211   -7.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355   -8.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355   -7.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
 12  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 17  1  0  0  0  0
 16 11  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 18 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <ID>
CHEBI:29865

> <NAME>
benzo[a]pyrene

> <DEFINITION>
An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3045; CHEBI:22716

> <SYNONYM>
BP; Benzpyrene; Benzpyrene; benzo[def]chrysene; Benzo[a]pyrene; Benzo(a)pyrene; 3,4-BP; 3,4-Benzpyrene; 3,4-Benzopyrene; (B(a)P)

> <IUPAC_NAME>
benzo[pqr]tetraphene

> <FORMULA>
C20H12

> <MASS>
252.30928

> <MONOISOTOPIC_MASS>
252.09390

> <CHARGE>
0

> <SMILES>
c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34

> <INCHI>
InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H

> <INCHIKEY>
FMMWHPNWAFZXNH-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1911333

> <CAS_REGISTRY_NUMBER>
50-32-8

> <GMELIN_REGISTRY_NUMBER>
262573

> <REAXYS_REGISTRY_NUMBER>
1911333

> <CHEMIDPLUS>
50-32-8

> <KEGG_COMPOUND_ACCESSION>
C07535

> <LINCS_ACCESSION>
LSM-2198

> <NIST_CHEMISTRY_WEBBOOK>
50-32-8

> <WIKIPEDIA_ACCESSION>
Benzo(a)pyrene

> <PUBMED_CITATION>
11932001; 16256111; 16381670; 1844333; 26530167; 26703252; 7561049; 7721048

$$$$