CDK     1030232201

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.6265   -2.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941   -2.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477   -2.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078   -1.5127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7151   -2.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752   -1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4688   -2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6289   -1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    0.1282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9490    0.9488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142   -0.0211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9405    2.0689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    0.7993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155    2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    1.2843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
 10  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 14 12  1  0  0  0  0 
 13 15  2  0  0  0  0 
 13 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 19 16  1  1  0  0  0 
 20 17  1  0  0  0  0 
 21 19  1  0  0  0  0 
 20 22  1  6  0  0  0 
 21 23  1  6  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
  6  8  2  0  0  0  0 
 14 16  1  1  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:214654

> <NAME>
7-deoxy-desulfo-12-acetylcylindrospermopsin

> <STAR>
2

> <IUPAC_NAME>
[(4S,5R,6S,8S,10R)-10-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1(11)-en-6-yl] acetate

> <FORMULA>
C17H23N5O4

> <MASS>
361.402

> <MONOISOTOPIC_MASS>
361.17500

> <CHARGE>
0

> <SMILES>
O=C1NC(=O)C=C(N1)C[C@@H]2NC3=NC[C@H]4N3[C@@H](C2)C[C@H](OC(=O)C)[C@@H]4C

> <INCHI>
InChI=1S/C17H23N5O4/c1-8-13-7-18-16-19-10(3-11-5-15(24)21-17(25)20-11)4-12(22(13)16)6-14(8)26-9(2)23/h5,8,10,12-14H,3-4,6-7H2,1-2H3,(H,18,19)(H2,20,21,24,25)/t8-,10+,12+,13-,14+/m1/s1

> <INCHIKEY>
MYFWFGYYCFRRTK-VMOOEMLUSA-N

$$$$