ISISHOST03240423202D 1   1.00000     0.00000  7481

 30 31  0     0  0            999 V2000
    0.1897    1.1793    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1897    0.3517    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5241    1.5966    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9069    1.5966    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5241   -0.0552    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9069   -0.0586    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2379    1.1793    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6241    1.1828    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9034    2.4241    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5241   -0.8759    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5310    0.7759    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2379    0.3483    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9552    1.5966    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6241    0.3586    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1897   -1.2931    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2414   -1.2931    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9552   -0.0621    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6724    1.1793    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3414   -0.0517    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9069   -0.8759    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9586   -0.8759    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6724    0.3483    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3414   -0.8759    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0552    0.3655    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6241   -1.2931    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1862   -0.4621    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6759   -1.2897    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9621   -1.7035    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0552   -1.2897    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6207   -2.1207    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  4  9  2  0     0  0
  5 10  1  0     0  0
  5 11  2  0     0  0
  7 12  2  0     0  0
  7 13  1  0     0  0
  8 14  1  0     0  0
 10 15  1  0     0  0
 10 16  1  1     0  0
 12 17  1  0     0  0
 13 18  2  0     0  0
 14 19  1  0     0  0
 15 20  1  0     0  0
 16 21  1  0     0  0
 17 22  2  0     0  0
 19 23  1  0     0  0
 19 24  2  0     0  0
 20 25  1  0     0  0
 20 26  2  0     0  0
 21 27  1  0     0  0
 21 28  1  0     0  0
 23 29  1  0     0  0
 25 30  1  1     0  0
 18 22  1  0     0  0
 23 25  1  0     0  0
M  END
> <ID>
CHEBI:9439

> <NAME>
tentoxin

> <STAR>
2

> <SECONDARY_ID>
CHEBI:46046

> <SYNONYM>
Tentoxin; TENTOXIN

> <FORMULA>
C22H30N4O4; C22H30N4O4

> <MASS>
414.506

> <MONOISOTOPIC_MASS>
414.22671

> <CHARGE>
0

> <SMILES>
C/1(\N(C([C@@H](NC([C@H](C)N(C(CNC1=O)=O)C)=O)CC(C)C)=O)C)=C\C2=CC=CC=C2

> <INCHI>
InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1

> <INCHIKEY>
SIIRBDOFKDACOK-LFXZBHHUSA-N

> <CAS_REGISTRY_NUMBER>
28540-82-1

> <KEGG_COMPOUND_ACCESSION>
C08441

> <KNAPSACK_ACCESSION>
C00001521

> <PDBECHEM_ACCESSION>
TTX

$$$$