Marvin  01280816232D          

  7  7  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  7  3  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  6  4  2  0  0  0  0
M  END
> <ID>
CHEBI:17296

> <NAME>
aniline

> <DEFINITION>
A primary arylamine in which an amino functional group is substituted for one of the benzene hydrogens.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:40796; CHEBI:2732; CHEBI:13834; CHEBI:22561

> <SYNONYM>
Phenylamine; kyanol; benzeneamine; Benzenamine; aniline; ANILINE; Aniline; Anilin; aminophen; aminobenzene

> <IUPAC_NAME>
aniline

> <FORMULA>
C6H7N

> <MASS>
93.12650

> <MONOISOTOPIC_MASS>
93.05785

> <CHARGE>
0

> <SMILES>
Nc1ccccc1

> <INCHI>
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

> <INCHIKEY>
PAYRUJLWNCNPSJ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
605631

> <CAS_REGISTRY_NUMBER>
62-53-3

> <GMELIN_REGISTRY_NUMBER>
2796

> <REAXYS_REGISTRY_NUMBER>
605631

> <CHEMIDPLUS>
62-53-3

> <DRUGBANK_ACCESSION>
DB06728

> <KEGG_COMPOUND_ACCESSION>
C00292

> <METACYC_ACCESSION>
ANILINE

> <NIST_CHEMISTRY_WEBBOOK>
62-53-3

> <PDBECHEM_ACCESSION>
ANL

> <WIKIPEDIA_ACCESSION>
Aniline

> <PUBMED_CITATION>
11304127; 17135213; 23821252; 3779628; 6205897

$$$$