Marvin  12070510572D          

 22 26  0  0  0  0            999 V2000
   -1.5588   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733   -1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  5 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1  2  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  2  1  0  0  0  0
M  END
> <ID>
CHEBI:33090

> <NAME>
picene

> <DEFINITION>
An ortho-fused polycyclic arene consisting of five fused benzene rings. It is obtained during the distillation of petroleum.

> <STAR>
3

> <SYNONYM>
beta,beta-binaphthyleneethene; Benzo[a]chrysene; 3,4-benzchrysene; 1,2:7,8-dibenzophenanthrene

> <IUPAC_NAME>
picene

> <FORMULA>
C22H14

> <MASS>
278.34656

> <MONOISOTOPIC_MASS>
278.10955

> <CHARGE>
0

> <SMILES>
c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc12

> <INCHI>
InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H

> <INCHIKEY>
GBROPGWFBFCKAG-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1912414

> <CAS_REGISTRY_NUMBER>
213-46-7

> <REAXYS_REGISTRY_NUMBER>
1912414

> <CHEMIDPLUS>
213-46-7

> <KEGG_COMPOUND_ACCESSION>
C19500

> <NIST_CHEMISTRY_WEBBOOK>
213-46-7

> <WIKIPEDIA_ACCESSION>
Picene

$$$$