5758422
  -OEChem-05082413172D

 30 31  0     0  0  0  0  0  0999 V2000
    8.0622    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  CHG  4   3  -1   5  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
5758422

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAUAAAADAiBmAAxwILQQACJAiVSUwCCAAAgAgAoiACAZMqIYCKAkZGQIABolSIIyUcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-nitro-6-[(E)-2-(3-nitrophenyl)vinyl]-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-nitro-6-[(<I>E</I>)-2-(3-nitrophenyl)ethenyl]-1<I>H</I>-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-nitro-6-[(E)-2-(3-nitrophenyl)vinyl]uracil

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H8N4O6/c17-11-10(16(21)22)9(13-12(18)14-11)5-4-7-2-1-3-8(6-7)15(19)20/h1-6H,(H2,13,14,17,18)/b5-4+

> <PUBCHEM_IUPAC_INCHIKEY>
VFQZTECEWXARRE-SNAWJCMRSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
304.04438399

> <PUBCHEM_MOLECULAR_FORMULA>
C12H8N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
304.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])C=CC2=C(C(=O)NC(=O)N2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C2=C(C(=O)NC(=O)N2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.04438399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
11  12  8
12  16  8
13  18  8
13  19  8
18  20  8
19  21  8
20  22  8
21  22  8
7  11  8
7  17  8
8  16  8
8  17  8

$$$$