17756791
  -OEChem-04262416282D

 30 32  0     0  0  0  0  0  0999 V2000
    7.8167   -2.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984    1.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    2.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.9948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    1.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343   -0.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343    0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882    2.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.6252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482    2.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -0.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502   -1.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700   -0.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  2  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17756791

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgAQAAAADAihmAYzwIPAAACoAy9y9ACCAAElAgABiAEodMiIYDrA3ZGUIQhghSLIyYcciYCeiAAAQAAQACAQAACAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7,10-dimethyl-2,4-dioxo-benzo[g]pteridine-8-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
7,10-dimethyl-2,4-dioxo-8-benzo[g]pteridinecarboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7,10-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridine-8-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-diketo-7,10-dimethyl-benzo[g]pteridine-8-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10N4O3/c1-6-3-8-9(4-7(6)5-18)17(2)11-10(14-8)12(19)16-13(20)15-11/h3-5H,1-2H3,(H,16,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
JDEMVNYMYPJJIM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
270.07529019

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
270.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C=O)N(C3=NC(=O)NC(=O)C3=N2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C=O)N(C3=NC(=O)NC(=O)C3=N2)C

> <PUBCHEM_CACTVS_TPSA>
91.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.07529019

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  17  8
12  15  8
13  14  8
13  15  8
4  10  8
4  8  8
5  11  8
5  9  8
6  10  8
6  19  8
7  17  8
7  19  8
8  12  8
8  9  8
9  14  8

$$$$