ISISHOST03240423262D 1   1.00000     0.00000  9836

 21 24  0     0  0            999 V2000
    3.6250  -13.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250  -13.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3454  -14.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0580  -13.8333    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7749  -14.2530    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4953  -13.8394    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4988  -13.0103    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3454  -12.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0598  -13.0072    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7789  -12.5999    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3501  -11.7646    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0692  -11.3532    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7816  -11.7720    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4990  -11.3620    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5040  -10.5372    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917  -10.1224    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0743  -10.5283    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500  -10.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7708  -13.4250    0.0000 H   0  0  0  0  0  0           0  0  0
    5.0542  -12.1750    0.0000 H   0  0  0  0  0  0           0  0  0
    4.3375  -13.4208    0.0000 H   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 13  1  0     0  0
 12 11  1  0     0  0
 11  8  1  0     0  0
  3  4  1  0     0  0
  9  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7 10  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 12  1  0     0  0
  8  1  1  0     0  0
 17 18  2  0     0  0
 10 19  1  6     0  0
  1  2  1  0     0  0
  9 20  1  6     0  0
  2  3  1  0     0  0
  8 21  1  6     0  0
M  END
> <ID>
CHEBI:9198

> <NAME>
Sophoramine

> <STAR>
2

> <SYNONYM>
Sophoramine

> <FORMULA>
C15H20N2O

> <MASS>
244.333

> <MONOISOTOPIC_MASS>
244.15756

> <CHARGE>
0

> <SMILES>
O=c1cccc2[C@H]3CCCN4CCC[C@@H](Cn12)[C@@H]34

> <INCHI>
InChI=1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/t11-,12+,15-/m0/s1

> <INCHIKEY>
MMCQRJPAMIHLQX-ZOWXZIJZSA-N

> <CAS_REGISTRY_NUMBER>
6882-66-2

> <KEGG_COMPOUND_ACCESSION>
C10782

> <KNAPSACK_ACCESSION>
C00002235

$$$$