CDK     0306170843

 30 26  0  0  0  0  0  0  0  0999 V2000
   14.5583   -9.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2737  -10.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9848   -9.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6959  -10.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4070   -9.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1224  -10.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8335   -9.5966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5447  -10.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2557   -9.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5466  -10.8288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8447  -10.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1292   -9.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467  -10.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1272   -8.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4118   -8.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8407   -8.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8386   -7.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5563   -8.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2696   -8.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9851   -8.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6985   -8.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4140   -8.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1275   -8.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8431   -8.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5566   -8.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2721   -8.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9855   -8.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5335   -9.1585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.5335   -9.1585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.5335   -9.1585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0 
  1  2  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 14 16  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 17  2  0  0  0  0 
  4  5  1  0  0  0  0 
 16 18  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
  6  7  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7  8  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8  9  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 10  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1 11  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 13  2  0  0  0  0 
M  END
> <ID>
CHEBI:31661

> <NAME>
Gusperimus hydrochloride

> <STAR>
2

> <SYNONYM>
Spanidin (TN); Gusperimus trihydrochloride; Gusperimus hydrochloride

> <FORMULA>
C17H40Cl3N7O3; C17H37N7O3.3HCl

> <MASS>
496.904

> <MONOISOTOPIC_MASS>
495.22582

> <CHARGE>
0

> <SMILES>
C(CCCCCNC(N)=N)C(NC(O)C(=O)NCCCCNCCCN)=O.Cl.Cl.Cl

> <INCHI>
InChI=1S/C17H37N7O3.3ClH/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20;;;/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23);3*1H

> <INCHIKEY>
AXSPHUWXYSZPBG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
85468-01-5

> <KEGG_DRUG_ACCESSION>
D01566

$$$$