ISISHOST03240423252D 1   1.00000     0.00000  9326

 13 14  0     1  0            999 V2000
   -0.0069    0.0655    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0345   -0.7586    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7690    0.3621    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8034    0.2828    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7379   -1.0552    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8345   -0.9724    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2862   -0.2828    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1793    1.0828    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2517   -0.4103    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2241    1.0069    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0069    1.0828    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0862   -0.4069    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0138    0.9000    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  2  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  4 10  1  1     0  0
  8 11  1  0     0  0
  9 12  1  1     0  0
  5  9  1  0     0  0
  6  7  1  0     0  0
  1 13  1  6     0  0
M  END
> <ID>
CHEBI:3925

> <NAME>
Crotanecine

> <STAR>
2

> <SYNONYM>
Crotanecine

> <FORMULA>
C8H13NO3

> <MASS>
171.194

> <MONOISOTOPIC_MASS>
171.08954

> <CHARGE>
0

> <SMILES>
OCC1=CCN2C[C@@H](O)[C@@H](O)[C@@H]12

> <INCHI>
InChI=1S/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/t6-,7-,8-/m1/s1

> <INCHIKEY>
VMWCRDCGNVMCGJ-BWZBUEFSSA-N

> <CAS_REGISTRY_NUMBER>
5096-50-4

> <KEGG_COMPOUND_ACCESSION>
C10284

> <KNAPSACK_ACCESSION>
C00002083

$$$$