Ketcher 05272115372D 1   1.00000     0.00000     0

 16 19  0     0  0            999 V2000
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    0.8661    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8661   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  2  0     0  0
  8  5  1  0     0  0
  5  4  1  0     0  0
  4  3  2  0     0  0
  3  2  1  0     0  0
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  2  1  2  0     0  0
  1  6  1  0     0  0
  7  6  1  0     0  0
  5  6  2  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
M  END
> <ID>
CHEBI:39106

> <NAME>
pyrene

> <DEFINITION>
An ortho- and peri-fused polycyclic arene consisting of four fused benzene rings, resulting in a flat aromatic system.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:29860; CHEBI:34940

> <SYNONYM>
Pyrene; Pyren; beta-pyrene; benzo[def]phenanthrene

> <IUPAC_NAME>
pyrene

> <FORMULA>
C16H10

> <MASS>
202.256

> <MONOISOTOPIC_MASS>
202.07825

> <CHARGE>
0

> <SMILES>
C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1

> <INCHI>
InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H

> <INCHIKEY>
BBEAQIROQSPTKN-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1307225

> <CAS_REGISTRY_NUMBER>
129-00-0

> <GMELIN_REGISTRY_NUMBER>
84203

> <REAXYS_REGISTRY_NUMBER>
1307225

> <CHEMIDPLUS>
129-00-0

> <KEGG_COMPOUND_ACCESSION>
C14335

> <NIST_CHEMISTRY_WEBBOOK>
129-00-0

> <PDBECHEM_ACCESSION>
8P0

> <WIKIPEDIA_ACCESSION>
Pyrene

> <PUBMED_CITATION>
12946434; 16256641; 16349406; 17517702; 18428918; 18709924; 20201423; 22143550; 22423596; 24406158; 30515937; 30705306; 31002512; 31267635; 31365239; 31894420; 32202393; 32361518; 33420172; 33475661; 33555637; 33768634; 33871775; 7251688; 7561049

$$$$