17 17  0  0  0  0  0  0  0  0999 V2000
   20.5800  -17.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5800  -19.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7924  -20.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0049  -19.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0049  -17.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7924  -17.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3676  -20.0200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2360  -20.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4412  -19.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2357  -21.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6235  -20.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8175  -19.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0054  -20.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1965  -19.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3859  -20.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5762  -19.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3860  -21.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  2  7  1  0     0  0
  4  8  1  0     0  0
  8  9  1  0     0  0
  8 10  2  0     0  0
  9 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 15 17  1  0     0  0
M  END
> <ID>
CHEBI:81295

> <NAME>
Metabutethamine

> <STAR>
2

> <SYNONYM>
metabuthamine

> <FORMULA>
C13H20N2O2

> <MASS>
236.31010

> <MONOISOTOPIC_MASS>
236.15248

> <CHARGE>
0

> <SMILES>
CC(C)CNCCOC(=O)c1cccc(N)c1

> <INCHI>
InChI=1S/C13H20N2O2/c1-10(2)9-15-6-7-17-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,15H,6-7,9,14H2,1-2H3

> <INCHIKEY>
BXMFKNRZTLNAFY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
4439-25-2

> <KEGG_COMPOUND_ACCESSION>
C17723

$$$$