Ketcher 12041517072D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    9.2227   -3.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5015   -5.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9138   -6.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9626   -5.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9626   -4.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9138   -4.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227   -6.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9681   -4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7548   -3.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9681   -5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7548   -6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5016   -5.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0016   -4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0016   -4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5016   -5.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0016   -6.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0016   -6.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5016   -5.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0016   -4.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0016   -6.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  2  6  1  0     0  0
  1  6  1  0     0  0
  3  7  1  0     0  0
  5  8  1  0     0  0
  5  9  1  0     0  0
  4 10  1  0     0  0
  4 11  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 12 17  2  0     0  0
 18 19  2  0     0  0
 18 20  1  0     0  0
 15 18  1  0     0  0
  2 12  1  0     0  0
M  CHG  2   3   1   7  -1
M  RAD  1   1   2
M  END
> <ID>
CHEBI:90702

> <NAME>
carboxy-PTIO

> <DEFINITION>
A member of the class of imidazolines and organic radical that is 4,4,5,5-tetramethyl-3-oxo-4,5-dihydro-1H-3λ5-imidazol-1-yl]oxidanyl substituted at position 2 by a 4-carboxyphenyl group.

> <STAR>
3

> <SYNONYM>
2-(4-Carboxyphenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide; 1,3-Dihydroxy-4,4,5,5-tetramethyl-2-(4-carboxyphenyl)tetrahydroimidazole

> <IUPAC_NAME>
[2-(4-carboxyphenyl)-4,4,5,5-tetramethyl-3-oxo-4,5-dihydro-1H-3lambda(5)-imidazol-1-yl]oxidanyl

> <FORMULA>
C14H17N2O4

> <MASS>
277.296

> <MONOISOTOPIC_MASS>
277.11883

> <CHARGE>
0

> <SMILES>
[O]N1C(C([N+](=C1C=2C=CC(=CC2)C(=O)O)[O-])(C)C)(C)C

> <INCHI>
InChI=1S/C14H17N2O4/c1-13(2)14(3,4)16(20)11(15(13)19)9-5-7-10(8-6-9)12(17)18/h5-8H,1-4H3,(H,17,18)

> <INCHIKEY>
KWNDLWPKCDMGTN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
145757-47-7

> <REAXYS_REGISTRY_NUMBER>
7040218

> <CHEMIDPLUS>
145757-47-7

> <PUBMED_CITATION>
25331675; 25589143; 25594849; 25724690; 26187694; 26227770; 26405569; 26517822; 26616367; 9119246

$$$$