132228
  CDK     1222211049

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0424    0.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2633   -0.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3462    0.5239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    0.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337   -0.7457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6011   -0.2608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1891   -1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0092   -1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212    0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0483   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4286   -0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8311    1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9561    1.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8487    0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142    0.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298   -0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692    0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1689    0.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0 
  1 19  1  0  0  0  0 
  2 19  2  0  0  0  0 
  3  7  1  0  0  0  0 
  3 10  1  0  0  0  0 
  3 13  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4 11  1  0  0  0  0 
  4 15  1  0  0  0  0 
  5 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
  5 21  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  6 12  1  6  0  0  0 
  7 29  1  6  0  0  0 
  8 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
  9 14  1  0  0  0  0 
 11 16  1  0  0  0  0 
 14 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 17 18  1  0  0  0  0 
 20 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 24 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 27 28  2  0  0  0  0 
M  END
> <ID>
CHEBI:188879

> <NAME>
quilostigmine

> <STAR>
2

> <IUPAC_NAME>
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

> <FORMULA>
C23H27N3O2

> <MASS>
377.488

> <MONOISOTOPIC_MASS>
377.21033

> <CHARGE>
0

> <SMILES>
O(C1=CC=2[C@]3([C@](N(CC3)C)(N(C2C=C1)C)[H])C)C(=O)N4CCC=5C(C4)=CC=CC5

> <INCHI>
InChI=1S/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3/t21-,23+/m1/s1

> <INCHIKEY>
IIFRKALDATVOJE-GGAORHGYSA-N

> <CAS_REGISTRY_NUMBER>
139314-01-5

> <CHEMIDPLUS>
139314-01-5

> <KEGG_DRUG_ACCESSION>
D03823

$$$$