CDK     1023151746

 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.0975    0.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -0.5188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9081    0.0645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2827    0.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3021   -1.1249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    1.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890    0.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    0.6479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -1.1022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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 
  1  5  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  8  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  1  9  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
  7 10  1  6  0  0  0 
  4 15  1  1  0  0  0 
  3 16  1  1  0  0  0 
M  END
> <ID>
CHEBI:89480

> <NAME>
Methyl bisnorbiotinyl ketone

> <STAR>
2

> <SYNONYM>
[3aS-(3aa,4b,6aa)]-tetrahydro-4-(3-oxobutyl)-1H-Thieno[3,4-D]imidazol-2(3H)-one; (3aS,4S,6aR)-4-(3-oxobutyl)-hexahydro-1H-thieno[3,4-d]imidazolidin-2-one

> <FORMULA>
C9H14N2O2S

> <MASS>
214.286

> <MONOISOTOPIC_MASS>
214.07760

> <CHARGE>
0

> <SMILES>
C1(N[C@@]2([C@](N1)([C@@H](SC2)CCC(C)=O)[H])[H])=O

> <INCHI>
InChI=1S/C9H14N2O2S/c1-5(12)2-3-7-8-6(4-14-7)10-9(13)11-8/h6-8H,2-4H2,1H3,(H2,10,11,13)/t6-,7-,8-/m0/s1

> <INCHIKEY>
ITHUGYGPPSVHRH-FXQIFTODSA-N

> <CAS_REGISTRY_NUMBER>
35638-35-8

> <PUBMED_CITATION>
9022537; 9039841

$$$$