Mrv0541 10071316472D          

 16 18  0  0  0  0            999 V2000
    7.0200  -14.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980  -14.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090  -15.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094  -14.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082  -15.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205  -15.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187  -14.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314  -14.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317  -15.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9193  -15.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188  -14.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071  -15.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993  -14.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085  -13.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552  -12.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8648  -13.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  5  2  0  0  0  0
  3  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11  8  1  0  0  0  0
 11 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  8  7  2  0  0  0  0
 12  2  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  7  4  1  0  0  0  0
 14 15  2  0  0  0  0
  8  9  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <ID>
CHEBI:68926

> <NAME>
bruceolline E

> <DEFINITION>
An indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the ethanol extract of the stems of Brucea mollis.

> <STAR>
3

> <IUPAC_NAME>
3,3-dimethyl-3,4-dihydrocyclopenta[b]indole-1,2-dione

> <FORMULA>
C13H11NO2

> <MASS>
213.23190

> <MONOISOTOPIC_MASS>
213.07898

> <CHARGE>
0

> <SMILES>
CC1(C)C(=O)C(=O)c2c1[nH]c1ccccc21

> <INCHI>
InChI=1S/C13H11NO2/c1-13(2)11-9(10(15)12(13)16)7-5-3-4-6-8(7)14-11/h3-6,14H,1-2H3

> <INCHIKEY>
ARBFRFGYYIWHSN-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
6923609

> <PUBMED_CITATION>
22070654

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