Ketcher 02161611292D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
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   21.2205   -3.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3671   -4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1013   -4.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4862   -4.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3671   -5.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4862   -3.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7519   -6.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7519   -7.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8986   -7.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6328   -7.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4875   -9.1534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.3444   -8.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2124   -7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0658   -7.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0721   -8.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2114   -9.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3620   -7.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9640   -7.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9940  -10.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9851  -10.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
 10  5  1  0     0  0
  8  6  2  0     0  0
  9  7  2  0     0  0
  9  8  1  0     0  0
 11  9  1  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
 14 12  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 22 18  2  0     0  0
 19 18  1  0     0  0
 20 19  2  0     0  0
 23 19  1  0     0  0
 21 20  1  0     0  0
 17 21  2  0     0  0
 22 17  1  0     0  0
 24 16  2  0     0  0
 25 16  2  0     0  0
M  END
> <ID>
CHEBI:91224

> <NAME>
S3I-201

> <DEFINITION>
An amidobenzoic acid obtained by formal condensation of the carboxy group of [(4-methylbenzene-1-sulfonyl)oxy]acetic acid with the amino group of 4-amino-2-hydroxybenzoic acid.

> <STAR>
3

> <SYNONYM>
S31-201; NSC-74859; NSC 74859

> <IUPAC_NAME>
2-hydroxy-4-{2-[(4-methylbenzene-1-sulfonyl)oxy]acetamido}benzoic acid

> <FORMULA>
C16H15NO7S

> <MASS>
365.360

> <MONOISOTOPIC_MASS>
365.05692

> <CHARGE>
0

> <SMILES>
C(=O)(C1=C(C=C(C=C1)NC(=O)COS(C2=CC=C(C=C2)C)(=O)=O)O)O

> <INCHI>
InChI=1S/C16H15NO7S/c1-10-2-5-12(6-3-10)25(22,23)24-9-15(19)17-11-4-7-13(16(20)21)14(18)8-11/h2-8,18H,9H2,1H3,(H,17,19)(H,20,21)

> <INCHIKEY>
HWNUSGNZBAISFM-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
501919-59-1

> <REAXYS_REGISTRY_NUMBER>
15603473

> <CHEMIDPLUS>
501919-59-1

> <LINCS_ACCESSION>
LSM-6243

$$$$