16195593
  -OEChem-04272400162D

 29 31  0     0  0  0  0  0  0999 V2000
    3.7817   -2.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1387    2.2896    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4068    2.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.7758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    1.7796    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.0602    0.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -1.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7482   -1.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960   -1.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3723   -0.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984    0.4612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0579    1.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 21  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  1  0  0  0  0
  5 17  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  2  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
16195593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAUAAAADAiBngAz8LLYUACpAydydwCCgC0nEiAhmCGwdNqIYOrA0fGUJIhohaLIyGcQgAAOCACAQAQCACAQAQCACAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-amino-7-methyl-9-nitro-1H-benzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
8-amino-7-methyl-9-nitro-1H-benzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-amino-7-methyl-9-nitro-1<I>H</I>-benzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
8-amino-7-methyl-9-nitro-1H-benzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-azanyl-7-methyl-9-nitro-1H-benzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-amino-7-methyl-9-nitro-1H-benzo[g]pteridine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H8N6O4/c1-3-2-4-6(8(5(3)12)17(20)21)14-9-7(13-4)10(18)16-11(19)15-9/h2H,12H2,1H3,(H2,14,15,16,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
XGBHHSJBHHCUHP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
288.06070276

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
288.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C(=C1N)[N+](=O)[O-])N=C3C(=N2)C(=O)NC(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C(=C1N)[N+](=O)[O-])N=C3C(=N2)C(=O)NC(=O)N3

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.06070276

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  12  8
11  13  8
12  16  8
13  15  8
14  15  8
14  16  8
17  18  8
18  19  8
5  11  8
5  17  8
6  12  8
6  18  8
7  17  8
7  21  8
8  19  8
8  21  8

$$$$