653297
  -OEChem-04242423542D

 31 33  0     0  0  0  0  0  0999 V2000
    7.3667    2.1433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    2.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.8859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1757    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8448    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3448    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -1.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -2.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -2.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -2.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062   -1.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    1.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    0.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4615    1.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5970    2.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  2  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
653297

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABAAAAAAAAAAAAAAAAAASAAAAAgQAAAAAAAAACBgAAAHgQIAAAACAjF0ASzAYMAAAisASNyNACTAIEgCBBZiBkoBJiIIKqg2RGEAABgjyKoiAYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11N5O2S/c1-3-17-10-8(11(18)16(2)12(19)14-10)13-9(15-17)7-5-4-6-20-7/h4-6H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DMDNERFCUCYCGM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
289.06334578

> <PUBCHEM_MOLECULAR_FORMULA>
C12H11N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
289.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CS3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CS3)C

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.06334578

> <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>
1  16  8
1  20  8
10  12  8
16  18  8
18  19  8
19  20  8
4  6  8
4  9  8
5  12  8
5  15  8
6  13  8
7  10  8
7  13  8
8  15  8
8  9  8

$$$$