906542
  -OEChem-05112406222D

 30 32  0     0  0  0  0  0  0999 V2000
    3.7817    1.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.2847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    1.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
906542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAAAAAAAsQIAAAAAAAACBgAAAHgAIAAAACAjBlgQ/gJMIEACoATd3dACSgCExAiAZ2CE4ZJiIYOrA0ZGUIAhgjyLIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,6-dimethyl-3-(2-pyridyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,6-dimethyl-3-(2-pyridinyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,6-dimethyl-3-pyridin-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

> <PUBCHEM_IUPAC_NAME>
1,6-dimethyl-3-pyridin-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,6-dimethyl-3-pyridin-2-yl-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,6-dimethyl-3-(2-pyridyl)pyrimido[5,4-e][1,2,4]triazine-5,7-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10N6O2/c1-17-11(19)8-10(15-12(17)20)18(2)16-9(14-8)7-5-3-4-6-13-7/h3-6H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HDXJYJIPXWVRSM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
270.08652358

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
270.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CC=N3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CC=N3)C

> <PUBCHEM_CACTVS_TPSA>
90.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.08652358

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
15  17  8
17  18  8
18  20  8
19  20  8
3  7  8
3  9  8
4  11  8
4  13  8
5  10  8
5  12  8
6  13  8
6  9  8
7  12  8
8  15  8
8  19  8

$$$$