5326566
  -OEChem-05302104272D

 28 30  0     0  0  0  0  0  0999 V2000
    7.2785   -1.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602    1.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    1.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.3308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    1.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    1.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.3699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -0.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5326566

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAQAAAADAiBngAz8LLIEACoAydydACCgC0nEiABmCGwdNiIYOrA0bGUIIhohSLIyGcQgIAOiAAAQAAQACAQAACAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
7,8-dimethyl-1<I>H</I>-benzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7,8-dimethyl-1H-benzo[g]pteridine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
ZJTJUVIJVLLGSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
242.08037557

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
242.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3

> <PUBCHEM_CACTVS_TPSA>
84

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.08037557

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
13  14  8
13  15  8
3  13  8
3  7  8
4  14  8
4  8  8
5  14  8
5  18  8
6  15  8
6  18  8
7  11  8
7  8  8
8  12  8
9  10  8
9  12  8

$$$$
