29 30  0  0  0  0  0  0  0  0999 V2000
   30.7255  -16.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9365  -17.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1491  -16.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1508  -15.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9399  -14.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7272  -15.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6708  -17.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6708  -18.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8880  -19.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0981  -18.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0981  -17.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8880  -16.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4598  -19.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2489  -18.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0379  -19.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3036  -16.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5146  -17.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3584  -14.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5693  -15.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7803  -14.6978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.2489  -17.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9348  -18.9114    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   30.5273  -18.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3316  -18.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9224  -20.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8899  -15.4131    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   24.4867  -15.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2910  -15.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8934  -14.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  2  3  1  0     0  0
 11 16  1  0     0  0
  3  4  2  0     0  0
 16 17  2  0     0  0
 17  1  1  0     0  0
  4  5  1  0     0  0
  4 18  1  0     0  0
  5  6  2  0     0  0
 18 19  2  0     0  0
  7  8  2  0     0  0
 19 20  2  0     0  0
  8  9  1  0     0  0
 14 21  2  0     0  0
  9 10  2  0     0  0
  2 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 11 12  2  0     0  0
 22 24  2  0     0  0
 12  7  1  0     0  0
 22 25  1  0     0  0
  6  1  1  0     0  0
 12 26  1  0     0  0
  8 13  1  0     0  0
 26 27  2  0     0  0
 26 28  2  0     0  0
 13 14  1  0     0  0
 26 29  1  0     0  0
M  END
> <ID>
CHEBI:34383

> <NAME>
4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid

> <STAR>
2

> <SYNONYM>
SITS; 4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid

> <FORMULA>
C17H14N2O7S3

> <MASS>
454.501

> <MONOISOTOPIC_MASS>
453.99631

> <CHARGE>
0

> <SMILES>
CC(=O)Nc1ccc(\C=C\c2ccc(cc2S(O)(=O)=O)N=C=S)c(c1)S(O)(=O)=O

> <INCHI>
InChI=1S/C17H14N2O7S3/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b3-2+

> <INCHIKEY>
YJCCSLGGODRWKK-NSCUHMNNSA-N

> <CAS_REGISTRY_NUMBER>
27816-59-7

> <KEGG_COMPOUND_ACCESSION>
C13702

$$$$