ISISHOST03240423242D 1   1.00000     0.00000  9031

 17 18  0     0  0            999 V2000
   -0.0724    0.4862    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6414    0.0724    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7897    0.0759    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1069    1.2931    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2586    0.6172    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6448   -0.7552    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7897   -0.7552    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5138    0.4862    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9276    1.3724    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9724    0.2034    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0724   -1.1724    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2345    0.0793    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0793   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7966    0.9034    0.0000 H   0  0  0  0  0  0           0  0  0
    1.3552   -0.3414    0.0000 H   0  0  0  0  0  0           0  0  0
   -1.5138   -0.3379    0.0000 H   0  0  0  0  0  0           0  0  0
    1.8414    1.2069    0.0000 H   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  5 10  1  0     0  0
  6 11  1  0     0  0
  8 12  1  0     0  0
 11 13  1  0     0  0
  5  9  1  0     0  0
  7 11  1  0     0  0
  1 14  1  4     0  0
  2 15  1  4     0  0
  3 16  1  4     0  0
  5 17  1  4     0  0
M  END
> <ID>
CHEBI:9425

> <NAME>
Tecostanine

> <STAR>
2

> <SYNONYM>
Tecostanine

> <FORMULA>
C11H21NO

> <MASS>
183.291

> <MONOISOTOPIC_MASS>
183.16231

> <CHARGE>
0

> <SMILES>
CC1CCC2C1CN(C)CC2CO

> <INCHI>
InChI=1S/C11H21NO/c1-8-3-4-10-9(7-13)5-12(2)6-11(8)10/h8-11,13H,3-7H2,1-2H3

> <INCHIKEY>
CRVXJVHSLVEDRI-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
708-18-9

> <KEGG_COMPOUND_ACCESSION>
C09989

> <KNAPSACK_ACCESSION>
C00001984

$$$$