ISISHOST03240423292D 1   1.00000     0.00000 12899

 35 37  0     1  0            999 V2000
    4.5458   -4.7315    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5458   -3.1100    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8517   -4.3203    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.2542   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.6434   -4.3171    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6437   -3.5114    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9471   -3.1104    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2070   -5.0143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7820   -5.7678    0.0000 N   0  0  3  0  0  0           0  0  0
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   13.6837   -6.1445    0.0000 C   0  0  0  0  0  0           0  0  0
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   14.3779   -5.7395    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3333   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  5  6  1  0     0  0
  3  5  1  0     0  0
  8  1  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 15 17  2  0     0  0
 16 18  2  0     0  0
 17 19  1  0     0  0
 18 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 21 23  2  0     0  0
 24 22  1  6     0  0
 24 25  1  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 26 29  2  0     0  0
 27 30  1  0     0  0
 30 31  1  0     0  0
 30 32  2  0     0  0
 13 14  1  0     0  0
 19 20  2  0     0  0
 10 13  1  0     0  0
  7  2  1  0     0  0
 14 33  1  0     0  0
  1  3  1  0     0  0
 33 34  1  0     0  0
  1  4  2  0     0  0
 34 35  3  0     0  0
M  END
> <ID>
CHEBI:3258

> <NAME>
CB3717

> <STAR>
2

> <SYNONYM>
CB3717

> <FORMULA>
C24H23N5O6

> <MASS>
477.470

> <MONOISOTOPIC_MASS>
477.16483

> <CHARGE>
0

> <SMILES>
Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1

> <INCHI>
InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1

> <INCHIKEY>
LTKHPMDRMUCUEB-IBGZPJMESA-N

> <KEGG_COMPOUND_ACCESSION>
C11737

> <PDBECHEM_ACCESSION>
CB3

$$$$