647501
  -OEChem-05132413442D

 34 36  0     0  0  0  0  0  0999 V2000
    3.7817    2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    1.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
647501

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
572

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgAIAAAADAjBmAQzAIMAAACoAyNyNACSAAEgAAAZiAEoBJiIIKqA2RGEIABgjyKIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-6-methyl-3-phenyl-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

> <PUBCHEM_IUPAC_NAME>
1-ethyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-6-methyl-3-phenyl-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-6-methyl-3-phenyl-pyrimido[5,4-e][1,2,4]triazine-5,7-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13N5O2/c1-3-19-12-10(13(20)18(2)14(21)16-12)15-11(17-19)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HJXOIRIPJDWFBS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
283.10692467

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
283.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
77.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.10692467

> <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>
13  17  8
13  18  8
17  19  8
18  20  8
19  21  8
20  21  8
3  5  8
3  8  8
4  12  8
4  15  8
5  11  8
6  11  8
6  9  8
7  15  8
7  8  8
9  12  8

$$$$