Ketcher 04201716392D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
   14.2519   -9.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6617   -9.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6617   -8.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278   -9.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5277   -7.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3938   -9.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258   -8.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2597   -6.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3938   -8.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2598   -7.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9919   -7.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9919   -6.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5307   -7.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258   -6.3973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9428   -6.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5307   -7.3973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9428   -8.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0306   -6.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0     0  0
  2  3  2  0     0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  2  0     0  0
  5  9  2  0     0  0
  6  9  1  0     0  0
  7 10  2  0     0  0
  7 11  1  0     0  0
  8 10  1  0     0  0
  8 14  2  0     0  0
  9 10  1  0     0  0
 11 12  2  0     0  0
 11 17  1  0     0  0
 12 14  1  0     0  0
 12 15  1  0     0  0
 13 15  2  0     0  0
 13 16  1  0     0  0
 13 17  1  0     0  0
 16 18  1  0     0  0
M  END
> <ID>
CHEBI:133920

> <NAME>
N-hydroxy-PhIP

> <DEFINITION>
An imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, hydoxyamino, and phenyl groups, respectively. The active metabolite of the dietary carcinogen PhIP.

> <STAR>
3

> <SYNONYM>
N-OH-PhIP; 2-Hydroxyamino-PhIP; 2-hydroxyamino-1-methyl-6-phenylimidazo[4,5-b]pyridine

> <IUPAC_NAME>
N-(1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-ylidene)hydroxylamine

> <FORMULA>
C13H12N4O

> <MASS>
240.261

> <MONOISOTOPIC_MASS>
240.10111

> <CHARGE>
0

> <SMILES>
CN1C=2C=C(C=NC2N=C1NO)C3=CC=CC=C3

> <INCHI>
InChI=1S/C13H12N4O/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-18/h2-8,18H,1H3,(H,14,15,16)

> <INCHIKEY>
DCVWQAGUQFBCTF-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
124489-20-9

> <REAXYS_REGISTRY_NUMBER>
8393164

> <CHEMIDPLUS>
124489-20-9

> <KEGG_COMPOUND_ACCESSION>
C20286

> <PUBMED_CITATION>
10357796; 10837010; 11196146; 11408353; 11442279; 11700987; 11834212; 12175520; 12473729; 12773763; 15310245; 16137733; 17122891; 17638922; 20708442; 2233839; 24334255; 24718704; 25815793; 26270892; 27032077; 27984695; 7728954; 7852185; 8142010; 8199311; 8600367; 9760588

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