68131707
  -OEChem-05062411282D

 31 32  0     0  0  0  0  0  0999 V2000
    6.3301   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
68131707

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAUAAAADQiBmAAxwILQQACJAiVSUwCCAAAgAgAoiAEAZIqIIDqI0ZGEIABolSIIyAcYiMCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-(3-nitrophenyl)ethyl]hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-(3-nitrophenyl)ethyl]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[2-(3-nitrophenyl)ethyl]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
5-[2-(3-nitrophenyl)ethyl]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-(3-nitrophenyl)ethyl]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-(3-nitrophenyl)ethyl]barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11N3O5/c16-10-9(11(17)14-12(18)13-10)5-4-7-2-1-3-8(6-7)15(19)20/h1-3,6,9H,4-5H2,(H2,13,14,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
CRBVVEBDCXESRR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
277.06987046

> <PUBCHEM_MOLECULAR_FORMULA>
C12H11N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
277.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])CCC2C(=O)NC(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])CCC2C(=O)NC(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.06987046

> <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>
12  15  8
12  16  8
15  18  8
16  19  8
18  20  8
19  20  8

$$$$