Marvin  07041312182D          

 16 18  0  0  0  0            999 V2000
    6.9311   -7.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4191   -7.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474   -7.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123   -6.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9311   -8.5093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028   -7.5846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474   -8.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393   -7.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1994   -6.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393   -8.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244   -7.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7769   -6.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244   -8.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5709   -6.3885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5603   -5.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094   -8.6605    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <ID>
CHEBI:9543

> <NAME>
thienodolin

> <DEFINITION>
An indole alkaloid that is a thienoindole ring with carboxamide group and chlorine substituents at positions 2 and 6 respectively.

> <STAR>
3

> <IUPAC_NAME>
6-chloro-8H-thieno[2,3-b]indole-2-carboxamide

> <FORMULA>
C11H7ClN2OS

> <MASS>
250.70400

> <MONOISOTOPIC_MASS>
249.99676

> <CHARGE>
0

> <SMILES>
NC(=O)c1cc2c([nH]c3cc(Cl)ccc23)s1

> <INCHI>
InChI=1S/C11H7ClN2OS/c12-5-1-2-6-7-4-9(10(13)15)16-11(7)14-8(6)3-5/h1-4,14H,(H2,13,15)

> <INCHIKEY>
LREDECYEGMWOAR-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
149127-27-5

> <REAXYS_REGISTRY_NUMBER>
6370435

> <KEGG_COMPOUND_ACCESSION>
C09245

> <KNAPSACK_ACCESSION>
C00001775

> <PUBMED_CITATION>
22816309

$$$$