Ketcher 03131712202D 1   1.00000     0.00000     0

 11 12  0     0  0            999 V2000
    0.4744    0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744   -0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    0.7181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915   -1.0909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133   -0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -0.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -1.0909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    1.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    0.4091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  7  1  0     0  0
  3 11  1  0     0  0
  3 10  2  0     0  0
  4  6  2  0     0  0
  5  8  2  0     0  0
  7  6  1  0     0  0
 11  8  1  0     0  0
  8  9  1  0     0  0
M  END
> <ID>
CHEBI:16235

> <NAME>
guanine

> <DEFINITION>
A 2-aminopurine carrying a 6-oxo substituent.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:42948; CHEBI:14371; CHEBI:14372; CHEBI:24443; CHEBI:5563

> <SYNONYM>
guanine; GUANINE; Guanine; Gua; G; 2-amino-6-oxopurine; 2-Amino-6-hydroxypurine

> <IUPAC_NAME>
2-amino-1,9-dihydro-6H-purin-6-one

> <FORMULA>
C5H5N5O; C5H5N5O

> <MASS>
151.126

> <MONOISOTOPIC_MASS>
151.04941

> <CHARGE>
0

> <SMILES>
C12=C(N=C(NC1=O)N)NC=N2

> <INCHI>
InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)

> <INCHIKEY>
UYTPUPDQBNUYGX-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
147911

> <CAS_REGISTRY_NUMBER>
73-40-5

> <GMELIN_REGISTRY_NUMBER>
431879

> <REAXYS_REGISTRY_NUMBER>
147911

> <CHEMIDPLUS>
73-40-5

> <DRUGBANK_ACCESSION>
DB02377

> <KEGG_COMPOUND_ACCESSION>
C00242

> <KNAPSACK_ACCESSION>
C00001501

> <METACYC_ACCESSION>
GUANINE

> <NIST_CHEMISTRY_WEBBOOK>
73-40-5

> <PDBECHEM_ACCESSION>
GUN

> <WIKIPEDIA_ACCESSION>
Guanine

> <PUBMED_CITATION>
22770225; 8070089

$$$$