63810426
  -OEChem-04232412102D

 30 31  0     0  0  0  0  0  0999 V2000
    5.4641    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    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
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    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
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 29  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
63810426

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
408

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAUAAAADAjBmAQxwIPQQACJAiVWUwCCAAAgAgAoiAAIZMqIICKAkZGEIABolyIIyMcQgIAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(4-nitrophenyl)ethyl]pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(4-nitrophenyl)ethyl]pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(4-nitrophenyl)ethyl]pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
1-[2-(4-nitrophenyl)ethyl]pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(4-nitrophenyl)ethyl]pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(4-nitrophenyl)ethyl]pyrimidine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11N3O4/c16-11-6-8-14(12(17)13-11)7-5-9-1-3-10(4-2-9)15(18)19/h1-4,6,8H,5,7H2,(H,13,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
XXUFWQOOEVCEIN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
261.07495584

> <PUBCHEM_MOLECULAR_FORMULA>
C12H11N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
261.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CCN2C=CC(=O)NC2=O)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CCN2C=CC(=O)NC2=O)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.07495584

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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
10  12  8
11  15  8
12  16  8
14  18  8
15  17  8
16  17  8
18  19  8
5  13  8
5  14  8
6  13  8
6  19  8

$$$$