Ketcher 08192014582D 1   1.00000     0.00000     0

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   -1.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   -1.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097    1.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608    0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    1.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0     0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9  3  1  0     0  0
  9 10  1  0     0  0
 10 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
 13 16  1  6     0  0
 12 17  2  0     0  0
 11 18  1  1     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 19 21  2  0     0  0
M  END
> <ID>
CHEBI:156369

> <NAME>
xenocyloin D

> <STAR>
2

> <FORMULA>
C17H21NO3

> <MASS>
287.359

> <MONOISOTOPIC_MASS>
287.15214

> <CHARGE>
0

> <SMILES>
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C([C@H](CC)C)=O)OC(C)=O

> <INCHI>
InChI=1S/C17H21NO3/c1-4-11(2)17(20)16(21-12(3)19)9-13-10-18-15-8-6-5-7-14(13)15/h5-8,10-11,16,18H,4,9H2,1-3H3/t11-,16-/m0/s1

> <INCHIKEY>
QIUGSZAEYGGUPJ-ZBEGNZNMSA-N

$$$$