CDK     0306170845

 31 31  0  0  0  0  0  0  0  0999 V2000
   19.5579  -10.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7062   -9.7508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7062  -10.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4899  -10.5758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4899   -9.7508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2736  -10.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7685  -10.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2736   -9.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5211  -11.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3460  -11.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0674  -12.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4899   -8.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1361  -10.1633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5258   -8.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7062   -8.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9705   -9.3260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2345   -9.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9705  -11.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9707   -8.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3314  -11.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0390  -12.1790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7021  -11.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4056  -10.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5450  -11.6703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9900  -12.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8002  -10.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9501  -10.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2105  -10.1846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0684  -10.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4717  -11.4077    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.7269  -12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5 12  1  6  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  1  0  0  0 
  2 15  1  1  0  0  0 
  2 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3 18  2  0  0  0  0 
 16 19  1  1  0  0  0 
  1 13  1  1  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 24 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <ID>
CHEBI:2964

> <NAME>
BO 2727

> <STAR>
2

> <SYNONYM>
BO 2727

> <FORMULA>
C18H32ClN3O6S; C18H29N3O5S.HCl.H2O

> <MASS>
453.983

> <MONOISOTOPIC_MASS>
453.17003

> <CHARGE>
0

> <SMILES>
[C@@H]1(SC2=C(N3C([C@]([C@]3([C@H]2C)[H])([H])[C@@H](C)O)=O)C(O)=O)CNC(C1)[C@H](O)CCNC.Cl.O

> <INCHI>
InChI=1S/C18H29N3O5S.ClH.H2O/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3;;/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26);1H;1H2/t8-,9-,10+,11?,12-,13-,14-;;/m1../s1

> <INCHIKEY>
FNSICOGCVDQJPU-XQVNCDRMSA-N

> <CAS_REGISTRY_NUMBER>
149882-71-3

> <KEGG_DRUG_ACCESSION>
D01058

$$$$