Marvin  07061112292D          

 23 24  0  0  1  0            999 V2000
   17.1111   -6.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3966   -5.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8255   -5.9074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8255   -5.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5400   -6.3199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2544   -5.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5400   -7.1449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2544   -7.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8255   -7.5574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1111   -7.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8255   -8.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5400   -8.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6822   -6.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6822   -7.1449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3966   -7.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9677   -7.5574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9677   -8.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2533   -7.1449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5387   -7.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2533   -6.3199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9677   -5.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5387   -5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8243   -6.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  2  1  0  0  0  0
  3  4  1  6  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  1  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 21 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 20 22  1  1  0  0  0
 23 22  1  0  0  0  0
M  END
> <ID>
CHEBI:27082

> <NAME>
trehalose

> <DEFINITION>
A disaccharide formed by a (1↔1)-glycosidic bond between two units of D-glucose.

> <STAR>
3

> <FORMULA>
C12H22O11

> <MASS>
342.29650

> <MONOISOTOPIC_MASS>
342.11621

> <CHARGE>
0

> <SMILES>
OC[C@H]1OC(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1

> <INCHIKEY>
HDTRYLNUVZCQOY-MFAKQEFJSA-N

$$$$