Mrv0541 02061416382D          

 11 12  0  0  0  0            999 V2000
    5.6758  -12.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758  -11.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903  -13.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1047  -12.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903  -11.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1047  -11.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8893  -12.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8893  -11.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3743  -12.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443  -10.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1993  -12.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
M  END
> <ID>
CHEBI:27539

> <NAME>
isatin

> <DEFINITION>
An indoledione that is the 2,3-diketo derivative of indole.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43625; CHEBI:5978; CHEBI:24879

> <SYNONYM>
isatin; ISATIN; Isatin; indole-2,3-dione

> <IUPAC_NAME>
1H-indole-2,3-dione

> <FORMULA>
C8H5NO2

> <MASS>
147.13080

> <MONOISOTOPIC_MASS>
147.03203

> <CHARGE>
0

> <SMILES>
O=C1Nc2ccccc2C1=O

> <INCHI>
InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)

> <INCHIKEY>
JXDYKVIHCLTXOP-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
91-56-5

> <GMELIN_REGISTRY_NUMBER>
165206

> <REAXYS_REGISTRY_NUMBER>
383659

> <CHEMIDPLUS>
91-56-5

> <DRUGBANK_ACCESSION>
DB02095

> <KEGG_COMPOUND_ACCESSION>
C11129

> <KNAPSACK_ACCESSION>
C00026981

> <METACYC_ACCESSION>
ISATIN

> <NIST_CHEMISTRY_WEBBOOK>
91-56-5

> <PDBECHEM_ACCESSION>
ISN

> <WIKIPEDIA_ACCESSION>
Isatin

> <PUBMED_CITATION>
15876476; 16236622; 1650428; 17330218; 17447419; 19834914; 23744416; 26846278; 9510091

$$$$