Ketcher 04012014492D 1   1.00000     0.00000     0

 23 25  0     1  0            999 V2000
   13.0179   -7.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0179   -6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1503   -7.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1503   -5.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8785   -5.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -7.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7460   -6.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8785   -4.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4153   -7.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4153   -5.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5477   -7.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5477   -6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8785   -7.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9786   -8.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9595   -9.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4599   -8.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7927   -7.5205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3667  -10.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2075   -7.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3274   -8.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3274   -9.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1950   -8.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  2  4  2  0     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  4  7  1  0     0  0
  5  8  1  0     0  0
  5  9  2  0     0  0
  6 10  1  0     0  0
  7 11  1  0     0  0
 10 12  2  0     0  0
 11 13  2  0     0  0
  6  7  2  0     0  0
 12 13  1  0     0  0
  1 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 14 18  2  0     0  0
 16 19  2  0     0  0
 17 20  1  6     0  0
 17 21  1  1     0  0
 21 22  1  0     0  0
 21 23  1  0     0  0
M  END
> <ID>
CHEBI:147360

> <NAME>
(S)-imazaquin

> <DEFINITION>
A 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid that has S-configuration.

> <STAR>
3

> <SYNONYM>
S-imazaquin

> <IUPAC_NAME>
2-[(4S)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid

> <FORMULA>
C17H17N3O3

> <MASS>
311.341

> <MONOISOTOPIC_MASS>
311.12699

> <CHARGE>
0

> <SMILES>
C=1(C(=CC=2C=CC=CC2N1)C(O)=O)C=3NC([C@](N3)(C)C(C)C)=O

> <INCHI>
InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m0/s1

> <INCHIKEY>
CABMTIJINOIHOD-KRWDZBQOSA-N

> <CAS_REGISTRY_NUMBER>
355841-30-4

$$$$