Mrv0541 02251411322D          

  9 10  0  0  0  0            999 V2000
    2.9065   -1.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -2.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -1.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201   -1.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
> <ID>
CHEBI:35260

> <NAME>
1-benzofuran

> <DEFINITION>
A benzofuran consisting of fused benzene and furan rings. It is the parent compound of the class of 1-benzofurans.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41220; CHEBI:34570; CHEBI:33075

> <SYNONYM>
cumarone; coumarone; coumaron; BENZOFURAN; Benzofuran; benzo[b]furan

> <IUPAC_NAME>
1-benzofuran

> <FORMULA>
C8H6O; C8H6O

> <MASS>
118.13260

> <MONOISOTOPIC_MASS>
118.04186

> <CHARGE>
0

> <SMILES>
c1cc2ccccc2o1

> <INCHI>
InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

> <INCHIKEY>
IANQTJSKSUMEQM-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
107704

> <CAS_REGISTRY_NUMBER>
271-89-6

> <GMELIN_REGISTRY_NUMBER>
260881

> <REAXYS_REGISTRY_NUMBER>
107704

> <CHEMIDPLUS>
271-89-6

> <DRUGBANK_ACCESSION>
DB04179

> <KEGG_COMPOUND_ACCESSION>
C14512

> <LINCS_ACCESSION>
LSM-36964

> <NIST_CHEMISTRY_WEBBOOK>
271-89-6

> <PDBECHEM_ACCESSION>
BZF

> <WIKIPEDIA_ACCESSION>
1-benzofuran

$$$$