
 NCGC00016004-01

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.9309    0.4173   -0.1585 C   0  0  0  0  0
    2.4000    0.0492    0.0234 C   0  0  0  0  0
    2.9843    0.7451    1.1884 C   0  0  0  0  0
    3.2899    0.1749    2.3987 C   0  0  0  0  0
    3.0783   -1.2416    2.6611 C   0  0  0  0  0
    3.3124   -1.7630    3.7499 O   0  0  0  0  0
    2.6163   -1.9690    1.5413 N   0  0  0  0  0
    2.4995   -1.4771    0.2313 C   0  0  0  0  0
    2.4238   -2.2229   -0.7503 O   0  0  0  0  0
    2.4936   -3.4007    1.7348 C   0  0  0  0  0
    3.8026    1.1247    3.2509 N   0  0  0  0  0
    3.8118    2.2447    2.5608 C   0  0  0  0  0
    3.3263    2.0635    1.2933 N   0  0  0  0  0
    0.5011   -0.1087   -1.0186 H   0  0  0  0  0
    0.8078    1.4932   -0.3245 H   0  0  0  0  0
    0.3357    0.1432    0.7217 H   0  0  0  0  0
    2.9715    0.3006   -0.8783 H   0  0  0  0  0
    1.9574   -3.8788    0.9102 H   0  0  0  0  0
    1.9528   -3.6025    2.6640 H   0  0  0  0  0
    3.4959   -3.8320    1.8110 H   0  0  0  0  0
    4.1540    3.2065    2.9204 H   0  0  0  0  0
    3.2364    2.7812    0.5860 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 22  1  0  0  0
M  END

>  <Chemical Name>
NCGC00016004-01

>  <PubChem CID>
6604022

>  <Formula>
C8H9N3O2

>  <Molecular Weight>
179.179000

>  <IUPAC Name>
(7S)-5,7-dimethyl-1,7-dihydroimidazo[4,5-c]pyridine-4,6-dione

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1C2=C(C(=O)N(C1=O)C)N=CN2

>  <Isomeric SMILES>
C[C@H]1C2=C(C(=O)N(C1=O)C)N=CN2

>  <InChI Std. ID>
InChI=1S/C8H9N3O2/c1-4-5-6(10-3-9-5)8(13)11(2)7(4)12/h3-4H,1-2H3,(H,9,10)/t4-/m0/s1

>  <InChI Key>
AXGGQQVOCUWNNF-BYPYZUCNSA-N

