thiamphenicol glycinate
  CDK     0223171738
null
 25 25  0  0  0  0  0  0  0  0999 V2000
    0.3585   -1.9747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3564   -1.5629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3585   -3.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -0.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -3.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -1.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -3.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -4.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -3.8858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -2.6486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2181   -1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -0.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -1.5629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181   -3.2140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -3.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043   -3.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  1  3  1  1  0  0  0 
  1  4  1  0  0  0  0 
  2  5  1  1  0  0  0 
  2  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  6 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
  8 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 10 15  2  0  0  0  0 
 11 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
 13 19  2  0  0  0  0 
 14 20  2  0  0  0  0 
 15 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 22 25  2  0  0  0  0 
M  END
> <ID>
CHEBI:135669

> <NAME>
thiamphenicol glycinate

> <STAR>
2

> <SYNONYM>
urfamicin; thiophenicol glycinate; thiamphenicol glycine ester; thiamphenicol aminoacetate hydrochloride; thiamphenicol aminoacetate HCl

> <FORMULA>
C14H18Cl2N2O6S

> <MASS>
413.275

> <MONOISOTOPIC_MASS>
412.02626

> <CHARGE>
0

> <SMILES>
[C@@H]([C@H](O)C1=CC=C(C=C1)S(C)(=O)=O)(NC(C(Cl)Cl)=O)COC(CN)=O

> <INCHI>
InChI=1S/C14H18Cl2N2O6S/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21)/t10-,12-/m1/s1

> <INCHIKEY>
AMGKHLVPQHMHGQ-ZYHUDNBSSA-N

> <CAS_REGISTRY_NUMBER>
2393-92-2

$$$$