460749
  -OEChem-05132420542D

 31 33  0     0  0  0  0  0  0999 V2000
    9.8602    2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.3961   -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
    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
    7.2622    0.7500    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
    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
    7.2622    1.7500    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
    6.7252    2.0600    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
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
460749

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAEAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgIIAAAADAqBmCQzAIMAAACoAyNyNACSAAEgBQAZiAEoBpiIIKqB0xGEIABgjyIIiAcQgAAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-chlorophenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-chlorophenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

> <PUBCHEM_IUPAC_NAME>
3-(4-chlorophenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10ClN5O2/c1-18-12(20)9-11(16-13(18)21)19(2)17-10(15-9)7-3-5-8(14)6-4-7/h3-6H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UCEGDYDPOSBUTP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
303.0523023

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
303.70

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

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

> <PUBCHEM_CACTVS_TPSA>
77.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.0523023

> <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>
10  11  8
13  17  8
13  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  7  8
4  9  8
5  11  8
5  14  8
6  10  8
6  12  8
7  12  8
8  14  8
8  9  8

$$$$