ranimustine
  CDK     0222171958

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.7165   -3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -3.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -3.2120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -2.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.6234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -3.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.9734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -4.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -3.2120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.3870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -2.3870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5743   -3.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -3.6234    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  1  1  6  0  0  0 
  3  5  1  0  0  0  0 
  6  3  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4  8  2  0  0  0  0 
  9  5  1  0  0  0  0 
  6 10  1  1  0  0  0 
 11  6  1  0  0  0  0 
  7 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
  9 14  1  1  0  0  0 
 15  9  1  0  0  0  0 
 15 11  1  0  0  0  0 
 11 16  1  6  0  0  0 
 12 17  1  0  0  0  0 
 13 18  2  0  0  0  0 
 14 19  1  0  0  0  0 
 15 20  1  1  0  0  0 
 17 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:32089

> <NAME>
Ranimustine

> <STAR>
2

> <SYNONYM>
Ranimustine; cymerine; cymerin

> <FORMULA>
C10H18ClN3O7; C10H18ClN3O7

> <MASS>
327.719

> <MONOISOTOPIC_MASS>
327.08333

> <CHARGE>
0

> <SMILES>
C(NC(N(CCCl)N=O)=O)[C@H]1O[C@H](OC)[C@@H]([C@H]([C@@H]1O)O)O

> <INCHI>
InChI=1S/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/t5-,6-,7+,8-,9+/m1/s1

> <INCHIKEY>
AHHFEZNOXOZZQA-ZEBDFXRSSA-N

> <CAS_REGISTRY_NUMBER>
58994-96-0

> <KEGG_DRUG_ACCESSION>
D01760

$$$$