21 22  0  0  1  0  0  0  0  0999 V2000
   17.3982  -21.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3982  -23.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5908  -23.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8535  -23.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8535  -21.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5908  -20.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0461  -23.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2387  -23.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2387  -21.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0461  -20.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0461  -19.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4313  -20.9706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.6239  -18.4451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3611  -17.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8165  -17.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6239  -19.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4313  -16.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0792  -18.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2718  -17.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0792  -19.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1809  -18.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  4  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
  5 10  1  0     0  0
 10 11  1  1     0  0
  9 12  1  6     0  0
 13 14  1  0     0  0
 13 15  1  0     0  0
 13 16  1  1     0  0
 14 17  2  0     0  0
 15 18  1  0     0  0
 18 19  1  0     0  0
 18 20  2  0     0  0
 16 12  1  0     0  0
 14 21  1  0     0  0
M  END
> <ID>
CHEBI:33994

> <NAME>
(1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene

> <STAR>
2

> <SYNONYM>
(1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene

> <FORMULA>
C15H17NO4S

> <MASS>
307.366

> <MONOISOTOPIC_MASS>
307.08783

> <CHARGE>
0

> <SMILES>
CC(=O)N[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C(O)=O

> <INCHI>
InChI=1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-13-7-6-10-4-2-3-5-11(10)14(13)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/t12-,13+,14+/m0/s1

> <INCHIKEY>
UPBOCTGEVBXZNT-BFHYXJOUSA-N

> <KEGG_COMPOUND_ACCESSION>
C14796

$$$$